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Compound Detail

CHEMBL4633483

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COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(CCC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc13)C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633483
Phase Preclinical
Structure Type MOL
InChI Key DCPKSVYPNGBDSB-UHFFFAOYSA-N
17
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

766.8
MW (Da)
3.58
ALogP
10
HBA
4
HBD
200.4
PSA (Ų)
0.11
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H38N6O9S
MW 766.83
Aromatic Rings 4
Heavy Atoms 55
NP-Likeness -0.81

Activity Summary

IC50 18 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 8.01 7.96 9.8 2
TT
CHEMBL2366083
 IC50 7.43 7.43 37.4 1
MOLM-13
CHEMBL3706572
 IC50 7.28 7.28 52.0 1
CWR22R
CHEMBL612657
 IC50 7.09 7.09 81.0 1
COLO 205
CHEMBL614561
 IC50 6.81 6.81 155.7 1
VCaP
CHEMBL4296508
 IC50 6.6 6.6 250.4 1
RPMI-8226
CHEMBL614882
 IC50 6.36 6.36 439.5 1
NCI-H1975
CHEMBL614348
 IC50 6.34 6.34 458.8 1
HCC827
CHEMBL4296422
 IC50 6.24 6.24 580.2 1
LNCaP
CHEMBL612518
 IC50 6.21 6.21 620.0 1
LNCaP-Clone-FGC
CHEMBL2366172
 IC50 6.04 6.04 909.5 1
PC-3
CHEMBL390
 IC50 6.03 6.03 932.0 1
NCI-H1650
CHEMBL1075518
 IC50 5.88 5.88 1332.0 1
NCI-H358
CHEMBL614135
 IC50 5.86 5.86 1381.0 1
A-375
CHEMBL613859
 IC50 5.61 5.61 2435.0 1
DU-145
CHEMBL613508
 IC50 5.44 5.44 3660.0 1
A549
CHEMBL392
 IC50 4.86 4.86 13740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 9.79 nM 8.01 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 31767403
MV4-11 IC50 = 12.25 nM 7.91 Antiproliferative activity against human MV4-11 cells assessed as reduction in c... 31767403
TT IC50 = 37.4 nM 7.43 Antiproliferative activity against human TT cells assessed as reduction in cell ... 31767403
MOLM-13 IC50 = 51.96 nM 7.28 Antiproliferative activity against human MOLM13 cells assessed as reduction in c... 31767403
CWR22R IC50 = 81.0 nM 7.09 Antiproliferative activity against human 22Rv1 cells assessed as reduction in ce... 31767403
COLO 205 IC50 = 155.7 nM 6.81 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31767403
VCaP IC50 = 250.4 nM 6.6 Antiproliferative activity against human VCaP cells assessed as reduction in cel... 31767403
RPMI-8226 IC50 = 439.5 nM 6.36 Antiproliferative activity against human RPMI8226 cells assessed as reduction in... 31767403
NCI-H1975 IC50 = 458.8 nM 6.34 Antiproliferative activity against human NCI-H1975 cells assessed as reduction i... 31767403
HCC827 IC50 = 580.2 nM 6.24 Antiproliferative activity against human HCC827 cells assessed as reduction in c... 31767403
LNCaP IC50 = 620.0 nM 6.21 Antiproliferative activity against human LNCAP cells assessed as reduction in ce... 31767403
LNCaP-Clone-FGC IC50 = 909.5 nM 6.04 Antiproliferative activity against human LNCaP-FGC cells assessed as reduction i... 31767403
PC-3 IC50 = 932.0 nM 6.03 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 31767403
NCI-H1650 IC50 = 1332.0 nM 5.88 Antiproliferative activity against human NCI-H1650 cells assessed as reduction i... 31767403
NCI-H358 IC50 = 1381.0 nM 5.86 Antiproliferative activity against human NCI-H358 cells assessed as reduction in... 31767403
A-375 IC50 = 2435.0 nM 5.61 Antiproliferative activity against human A375 cells assessed as reduction in cel... 31767403
DU-145 IC50 = 3660.0 nM 5.44 Antiproliferative activity against human DU145 cells assessed as reduction in ce... 31767403
A549 IC50 = 13740.0 nM 4.86 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31767403

Literature References

PubMed DOI Target Context # Activities
31767403 10.1016/j.bmc.2019.115181 MV4-11 6
31767403 10.1016/j.bmc.2019.115181 Protein cereblon/Cullin-4A/Bromodomain-containing protein 4 3
31767403 10.1016/j.bmc.2019.115181 PC-3 2
31767403 10.1016/j.bmc.2019.115181 DU-145 2
31767403 10.1016/j.bmc.2019.115181 COLO 205 2
31767403 10.1016/j.bmc.2019.115181 A549 2
31767403 10.1016/j.bmc.2019.115181 RPMI-8226 2
31767403 10.1016/j.bmc.2019.115181 HOP-62 1
31767403 10.1016/j.bmc.2019.115181 HCC 2998 1
31767403 10.1016/j.bmc.2019.115181 NCI-H522 1
31767403 10.1016/j.bmc.2019.115181 NCI-H322M 1
31767403 10.1016/j.bmc.2019.115181 NCI-H23 1
31767403 10.1016/j.bmc.2019.115181 NCI-H226 1
31767403 10.1016/j.bmc.2019.115181 HOP-92 1
31767403 10.1016/j.bmc.2019.115181 Protein cereblon/Cullin-4A/Bromodomain-containing protein 3 1
31767403 10.1016/j.bmc.2019.115181 SR 1
31767403 10.1016/j.bmc.2019.115181 MOLM-13 1
31767403 10.1016/j.bmc.2019.115181 CCRF-CEM 1
31767403 10.1016/j.bmc.2019.115181 HL-60(TB) 1
31767403 10.1016/j.bmc.2019.115181 K562 1

Data from ChEMBL 36 via Core Engine