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Compound Detail

CHEMBL4215078

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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215078
Phase Preclinical
Structure Type MOL
InChI Key PQOGZKGXGLHDGS-QQRWPDCKSA-N
22
Targets
30
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

986.7
MW (Da)
6.53
ALogP
14
HBA
4
HBD
202.3
PSA (Ų)
0.07
QED
3
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H60ClN9O7S2
MW 986.66
Aromatic Rings 5
Heavy Atoms 68
NP-Likeness -0.89

Activity Summary

IC50 17 meas. best 9.37
Kd 10 meas. best 8.6
EC50 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 9.37 9.37 0.4 1
EOL1
CHEMBL614489
 IC50 8.82 8.82 1.5 1
HL-60
CHEMBL383
 IC50 8.82 8.82 1.5 1
RS4-11
CHEMBL2366159
 IC50 8.62 8.62 2.4 1
von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4
CHEMBL4296140
 Kd 8.6 8.6 2.5 1
Bromodomain-containing protein 2
CHEMBL1293289
 Kd 8.33 7.9 4.7 2
MOLM-13
CHEMBL3706572
 IC50 8.13 8.13 7.5 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 8.12 8.07 7.6 4
Bromodomain-containing protein 3
CHEMBL1795186
 Kd 8.12 8.1 7.6 2
T47D
CHEMBL614361
 IC50 7.89 7.89 13.0 1
Unchecked
CHEMBL612545
 IC50 7.77 7.77 17.0 1
MV4-11
CHEMBL613835
 EC50 7.7 7.7 19.9 1
von Hippel-Lindau disease tumor suppressor
CHEMBL3108660
 Kd 7.47 7.47 34.0 1
CWR22R
CHEMBL612657
 EC50 7.36 7.36 44.0 1
Caspase-3/Caspase-7
CHEMBL3430905
 EC50 7.05 7.05 90.0 1
MCF7
CHEMBL387
 IC50 6.92 6.92 120.4 1
Z-138
CHEMBL4483276
 IC50 6.85 6.85 142.0 1
HK-2
CHEMBL4296428
 IC50 6.8 6.8 160.0 1
HeLa
CHEMBL399
 IC50 6.74 6.74 183.0 2
NIH3T3
CHEMBL614822
 IC50 6.68 6.68 210.0 1
OVCAR-8
CHEMBL612555
 IC50 6.67 6.67 215.0 1
A549
CHEMBL392
 IC50 6.22 6.205 603.0 2
HFF-1
CHEMBL4296427
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 0.43 nM 9.37 Growth inhibition of human MV4-11 cells after 96 hrs by CCK8 assay 30019901
EOL1 IC50 = 1.5 nM 8.82 Antiproliferative activity against human EOL1 cells assessed as inhibition of ce... 36202064
HL-60 IC50 = 1.5 nM 8.82 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 36202064
RS4-11 IC50 = 2.4 nM 8.62 Growth inhibition of human RS4:11 cells after 96 hrs by CCK8 assay 30019901
von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 Kd = 2.5 nM 8.6 Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/BRD4 BD2 (33... 34881891
Bromodomain-containing protein 2 Kd = 4.7 nM 8.33 Binding affinity to BRD2 BD2 domain (unknown origin) 32871345
MOLM-13 IC50 = 7.45 nM 8.13 Growth inhibition of human MOLM13 cells after 96 hrs by CCK8 assay 30019901
Bromodomain-containing protein 4 Kd = 7.6 nM 8.12 Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant 33616410
Bromodomain-containing protein 3 Kd = 7.6 nM 8.12 Binding affinity to BRD3 BD2 domain (unknown origin) 32871345
Bromodomain-containing protein 4 Kd = 7.6 nM 8.12 Binding affinity to BRD4 BD2 domain (unknown origin) 32871345
Bromodomain-containing protein 3 Kd = 8.3 nM 8.08 Binding affinity to BRD3 BD1 domain (unknown origin) 32871345
Bromodomain-containing protein 4 Kd = 9.6 nM 8.02 Binding affinity to BRD4 BD1 domain (unknown origin) 32871345
Bromodomain-containing protein 4 Kd = 9.6 nM 8.02 Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant 33616410
T47D IC50 = 13.0 nM 7.89 Antiproliferative activity against human T47D cells assessed as reduction in cel... 38160619
Unchecked IC50 = 17.0 nM 7.77 Induction of apoptosis in human Mino cells after 48 hrs by Annexin-V/propidium i... 30542529
MV4-11 EC50 = 19.95 nM 7.7 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 34881891
von Hippel-Lindau disease tumor suppressor Kd = 34.0 nM 7.47 Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown ori... 34881891
Bromodomain-containing protein 2 Kd = 34.0 nM 7.47 Binding affinity to BRD2 BD1 domain (unknown origin) 32871345
CWR22R EC50 = 44.0 nM 7.36 Antiproliferative activity against human 22Rv1 cells assessed as reduction in ce... 34881891
Caspase-3/Caspase-7 EC50 = 90.0 nM 7.05 Activation of caspase 3/7 in human 22Rv1 cells by Caspase-Glo reagent based anal... 36202064

Literature References

PubMed DOI Target Context # Activities
38635879 10.1021/acs.jmedchem.4c00152 A549 12
36202064 10.1016/j.bmc.2022.117033 Bromodomain-containing protein 4 4
38635879 10.1021/acs.jmedchem.4c00152 Bromodomain-containing protein 4 3
30542529 10.1039/C8MD00198G Bromodomain-containing protein 4 3
36202064 10.1016/j.bmc.2022.117033 Bromodomain-containing protein 2 3
36202064 10.1016/j.bmc.2022.117033 Bromodomain-containing protein 3 3
- 10.6019/CHEMBL5724709 U2OS 2
33616410 10.1021/acs.jmedchem.0c01487 Bromodomain-containing protein 4 2
34881891 10.1021/acs.jmedchem.1c01496 von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 2
32871345 10.1016/j.ejmech.2020.112750 Bromodomain-containing protein 2 2
32858471 10.1016/j.ejmech.2020.112698 von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 2
31047748 10.1016/j.bmcl.2019.04.030 von Hippel-Lindau disease tumor suppressor/Bromodomain-containing protein 4 2
32871345 10.1016/j.ejmech.2020.112750 Bromodomain-containing protein 3 2
- 10.6019/CHEMBL5724709 HEK-293T 2
32858471 10.1016/j.ejmech.2020.112698 Bromodomain-containing protein 2 2
32871345 10.1016/j.ejmech.2020.112750 Bromodomain-containing protein 4 2
- 10.6019/CHEMBL5724709 Fibroblast 2
30542529 10.1039/C8MD00198G CWR22R 1
30542529 10.1039/C8MD00198G Z-138 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine