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Compound Detail

CHEMBL4168815

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Cc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168815
Phase Preclinical
Structure Type MOL
InChI Key PUTQASIWNBKTDJ-UHFFFAOYSA-N
12
Targets
16
Activities
2
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

402.9
MW (Da)
4.70
ALogP
6
HBA
1
HBD
72.9
PSA (Ų)
0.53
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 C22H19ClN6
MW 402.89
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.00

Activity Summary

EC50 11 meas. best 7.11
IC50 5 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 8.22 8.055 6.0 2
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 8.05 8.05 9.0 1
Bromodomain-containing protein 2
CHEMBL1293289
 IC50 7.68 7.58 21.0 2
Unchecked
CHEMBL612545
 EC50 7.11 6.5933 77.0 3
MV4-11
CHEMBL613835
 EC50 6.85 6.85 140.0 1
HL-60
CHEMBL383
 EC50 6.82 6.82 152.0 1
HEL 92.1.7
CHEMBL4296425
 EC50 6.4 6.4 400.0 1
DOHH-2
CHEMBL2366181
 EC50 6.25 6.25 561.0 1
Raji
CHEMBL614628
 EC50 6.25 6.25 560.0 1
RPMI-8226
CHEMBL614882
 EC50 6.2 6.2 631.0 1
SUD4
CHEMBL613711
 EC50 6.01 6.01 977.0 1
CCRF-CEM
CHEMBL382
 EC50 5.87 5.87 1365.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 2.9 10'5/M/s Homo sapiens
Ka 2.62 10'5/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 6.0 nM 8.22 Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 3 IC50 = 9.0 nM 8.05 Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 4 IC50 = 13.0 nM 7.89 Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 2 IC50 = 21.0 nM 7.68 Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli ... 29259751
Bromodomain-containing protein 2 IC50 = 33.0 nM 7.48 Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli ... 29259751
Unchecked EC50 = 77.0 nM 7.11 Antiproliferative activity against human MLL-AF9 cells after 72 hrs by Cell-Tite... 29259751
MV4-11 EC50 = 140.0 nM 6.85 Antiproliferative activity against human MV4-11 cells after 72 hrs by Cell-Titer... 29259751
HL-60 EC50 = 152.0 nM 6.82 Antiproliferative activity against human HL60 cells after 72 hrs by Cell-TiterGl... 29259751
Unchecked EC50 = 166.0 nM 6.78 Antiproliferative activity against mouse 494H cells after 72 hrs by Cell-TiterGl... 29259751
HEL 92.1.7 EC50 = 400.0 nM 6.4 Antiproliferative activity against human HEL 92.1.7 cells after 72 hrs by Cell-T... 29259751
DOHH-2 EC50 = 561.0 nM 6.25 Antiproliferative activity against human DOHH2 cells after 72 hrs by Cell-TiterG... 29259751
Raji EC50 = 560.0 nM 6.25 Antiproliferative activity against human Raji cells after 72 hrs by Cell-TiterGl... 29259751
RPMI-8226 EC50 = 631.0 nM 6.2 Antiproliferative activity against human RPMI8226 cells after 72 hrs by Cell-Tit... 29259751
SUD4 EC50 = 977.0 nM 6.01 Antiproliferative activity against human SU-DHL4 cells after 72 hrs by Cell-Tite... 29259751
Unchecked EC50 = 1285.0 nM 5.89 Antiproliferative activity against mouse 148I cells after 72 hrs by Cell-TiterGl... 29259751
CCRF-CEM EC50 = 1365.0 nM 5.87 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 14
29259751 10.1021/acsmedchemlett.7b00389 Bromodomain-containing protein 2 7
29259751 10.1021/acsmedchemlett.7b00389 Unchecked 3
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