General Information of the Compound
Compound ID
CP0004236
Compound Name
(+)-JQ1
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Synonyms
(+)-JQ-1
(+)-JQ1
(S)-(+)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetate
(S)-(+)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate
(S)-JQ1
(S)-tert-Butyl 2-(4-(4-chlorophenyl)-2,3
(S)-tert-butyl 2-(4-(4-chlorophenyl)-2,3,9-triMethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate
1268524-70-4
1MRH0IMX0W
AK109409
Bromodomain Inhibitor, (+)-JQ1
CHEMBL1957266
JQ-1
JQ1
JQ1 compound
UNII-1MRH0IMX0W
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Structure
Formula
C23H25ClN4O2S
Molecular Weight
456.999
Canonical SMILES
Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1
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InChI
InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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InChIKey
DNVXATUJJDPFDM-KRWDZBQOSA-N
Physicochemical Property
logP
5.53136
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
69.37
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 46907787
SID: 104546758
ChEMBL ID
CHEMBL1957266
DrugBank ID
DB17021
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01462, Bromodomain-containing protein 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000095 NCI-H1299
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 153 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 40 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000174 Raji
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 60 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 69 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000018 HL-60
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 86 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000997 SAE
 Cell Line Info 
Squalus acanthias (Spiny dogfish)  4
1
IC50 = 1380 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 1490 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 1510 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 1630 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.9 nM
2 IC50 = 5.31 nM
3 IC50 = 8 nM
4 IC50 = 12 nM
5 IC50 = 14 nM
6 IC50 = 21 nM
7 IC50 = 22 nM
8 IC50 = 24 nM
9 IC50 = 29 nM
10 IC50 = 32 nM
11 IC50 = 33 nM
12 IC50 = 39.81 nM
13 IC50 = 40 nM
14 IC50 = 42 nM
15 IC50 = 44 nM
16 IC50 = 48.12 nM
17 IC50 = 50 nM
18 IC50 = 50.12 nM
19 IC50 = 51 nM
20 IC50 = 58 nM
21 IC50 = 60 nM
22 IC50 = 62 nM
23 IC50 = 65.7 nM
24 IC50 = 69 nM
25 IC50 = 72 nM
26 IC50 = 77 nM
27 IC50 = 79 nM
28 IC50 = 80 nM
29 IC50 = 83 nM
30 IC50 = 84 nM
31 IC50 = 87 nM
32 IC50 = 88 nM
33 IC50 = 89 nM
34 IC50 = 90 nM
35 IC50 = 91 nM
36 IC50 = 92 nM
37 IC50 < 92 nM
38 IC50 = 94 nM
39 IC50 = 144 nM
40 IC50 = 170 nM
41 IC50 = 81500 nM
42 Kd = 13 nM
43 Kd = 19 nM
44 Kd = 27.2 nM
45 Kd = 49 nM
46 Kd = 50 nM
47 Kd = 60 nM
48 Kd = 62 nM
49 Kd = 90.1 nM
50 Kd = 92 nM
51 Kd = 130 nM
52 Ki = 5.3 nM
53 Ki = 77 nM
Clinical Information about the Compound
Drug 1 ( (+)-JQ1 )
Drug Name (+)-JQ1
Indication
Testicular cancer
Phase 1
Target(s)
Bromodomain-containing protein 4 (BRD4)
 Target Info 
Inhibitor
Bromodomain testis-specific protein (BRDT)
 Target Info 
Inhibitor
Drug 2 ( JQ1 )
Drug Name JQ1
Indication
Coronavirus Disease 2019 (COVID-19)
Investigative
Target(s)
HUMAN bromodomain-containing protein 2 (BRD2)
 Target Info 
Inhibitor