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Compound Detail

CHEMBL38396

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CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H]2CCCN2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38396
Phase Preclinical
Structure Type MOL
InChI Key GLWYBXPXOSKQAW-RBUKOAKNSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.71
ALogP
2
HBA
2
HBD
65.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O2
MW 351.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.28

Activity Summary

IC50 3 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.46 4.46 34700.0 1
A2780
CHEMBL614004
 IC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 34700.0 nM 4.46 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 22617493
A2780 IC50 = 92000.0 nM 4.04 Cytotoxicity against human cisplatin resistant A2780 cells after 72 hrs by MTT a... 22617493

Literature References

PubMed DOI Target Context # Activities
18321710 10.1016/j.bmc.2008.02.050 NON-PROTEIN TARGET 5
11931609 10.1021/jm0155953 MCF7 3
11931609 10.1021/jm0155953 PC-3 3
18321710 10.1016/j.bmc.2008.02.050 MCF7 3
18321710 10.1016/j.bmc.2008.02.050 PC-3 3
22617493 10.1016/j.bmcl.2012.04.119 A2780 2
11931609 10.1021/jm0155953 NCI-H520 2
18321710 10.1016/j.bmc.2008.02.050 CCRF-CEM 1
18321710 10.1016/j.bmc.2008.02.050 K562 1
18321710 10.1016/j.bmc.2008.02.050 MOLT-4 1
18321710 10.1016/j.bmc.2008.02.050 RPMI-8226 1
18321710 10.1016/j.bmc.2008.02.050 SR 1
18321710 10.1016/j.bmc.2008.02.050 HOP-92 1
18321710 10.1016/j.bmc.2008.02.050 EKVX 1
18321710 10.1016/j.bmc.2008.02.050 COLO 205 1
18321710 10.1016/j.bmc.2008.02.050 HT-29 1
18321710 10.1016/j.bmc.2008.02.050 LOX IMVI 1
18321710 10.1016/j.bmc.2008.02.050 OVCAR-3 1
18321710 10.1016/j.bmc.2008.02.050 IGROV-1 1
18321710 10.1016/j.bmc.2008.02.050 DU-145 1

Data from ChEMBL 36 via Core Engine