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Compound Detail

CHEMBL4177080

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Cc1nnn2c1-c1ccc(-c3cc[nH]n3)cc1N(c1ccc(Cl)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4177080
Phase Preclinical
Structure Type MOL
InChI Key ZJXAVKZXYZJJKO-UHFFFAOYSA-N
12
Targets
16
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

376.9
MW (Da)
4.45
ALogP
5
HBA
1
HBD
62.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClN6
MW 376.85
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.73

Activity Summary

EC50 11 meas. best 6.96
IC50 5 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.15 8.0 7.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 8.0 8.0 10.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.6 7.53 25.0 2
Unchecked
CHEMBL612545
 EC50 6.96 6.56 111.0 3
HL-60
CHEMBL383
 EC50 6.86 6.86 139.0 1
MV4-11
CHEMBL613835
 EC50 6.7 6.7 200.0 1
DOHH-2
CHEMBL2366181
 EC50 6.54 6.54 285.0 1
RPMI-8226
CHEMBL614882
 EC50 6.3 6.3 495.0 1
SUD4
CHEMBL613711
 EC50 6.24 6.24 570.0 1
HEL 92.1.7
CHEMBL4296425
 EC50 6.14 6.14 720.0 1
Raji
CHEMBL614628
 EC50 6.11 6.11 780.0 1
CCRF-CEM
CHEMBL382
 EC50 5.65 5.65 2221.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 7.0 nM 8.15 Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 3 IC50 = 10.0 nM 8.0 Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 4 IC50 = 14.0 nM 7.85 Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 2 IC50 = 25.0 nM 7.6 Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 2 IC50 = 35.0 nM 7.46 Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli ... 29259751
Unchecked EC50 = 111.0 nM 6.96 Antiproliferative activity against human MLL-AF9 cells after 72 hrs by Cell-Tite... 29259751
HL-60 EC50 = 139.0 nM 6.86 Antiproliferative activity against human HL60 cells after 72 hrs by Cell-TiterGl... 29259751
Unchecked EC50 = 194.0 nM 6.71 Antiproliferative activity against mouse 494H cells after 72 hrs by Cell-TiterGl... 29259751
MV4-11 EC50 = 200.0 nM 6.7 Antiproliferative activity against human MV4-11 cells after 72 hrs by Cell-Titer... 29259751
DOHH-2 EC50 = 285.0 nM 6.54 Antiproliferative activity against human DOHH2 cells after 72 hrs by Cell-TiterG... 29259751
RPMI-8226 EC50 = 495.0 nM 6.3 Antiproliferative activity against human RPMI8226 cells after 72 hrs by Cell-Tit... 29259751
SUD4 EC50 = 570.0 nM 6.24 Antiproliferative activity against human SU-DHL4 cells after 72 hrs by Cell-Tite... 29259751
HEL 92.1.7 EC50 = 720.0 nM 6.14 Antiproliferative activity against human HEL 92.1.7 cells after 72 hrs by Cell-T... 29259751
Raji EC50 = 780.0 nM 6.11 Antiproliferative activity against human Raji cells after 72 hrs by Cell-TiterGl... 29259751
Unchecked EC50 = 973.0 nM 6.01 Antiproliferative activity against mouse 148I cells after 72 hrs by Cell-TiterGl... 29259751
CCRF-CEM EC50 = 2221.0 nM 5.65 Antiproliferative activity against human CCRF-CEM cells after 72 hrs by Cell-Tit... 29259751

Literature References

PubMed DOI Target Context # Activities
29259751 10.1021/acsmedchemlett.7b00389 Bromodomain-containing protein 4 4
29259751 10.1021/acsmedchemlett.7b00389 Unchecked 3
29259751 10.1021/acsmedchemlett.7b00389 Bromodomain-containing protein 2 2
29259751 10.1021/acsmedchemlett.7b00389 Bromodomain-containing protein 3 1
29259751 10.1021/acsmedchemlett.7b00389 HL-60 1
29259751 10.1021/acsmedchemlett.7b00389 MV4-11 1
29259751 10.1021/acsmedchemlett.7b00389 DOHH-2 1
29259751 10.1021/acsmedchemlett.7b00389 RPMI-8226 1
29259751 10.1021/acsmedchemlett.7b00389 SUD4 1
29259751 10.1021/acsmedchemlett.7b00389 CCRF-CEM 1
29259751 10.1021/acsmedchemlett.7b00389 Raji 1
29259751 10.1021/acsmedchemlett.7b00389 HEL 92.1.7 1
29259751 10.1021/acsmedchemlett.7b00389 K562 1

Data from ChEMBL 36 via Core Engine