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Compound Detail

CHEMBL5596612

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COC(=O)[C@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@@](C)(CC=C4c5cc6nc7cc(C(=O)NCCO)ccc7nc6c(C)c5C=C[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5596612
Phase Preclinical
Structure Type MOL
InChI Key MDAKKXUURZWEQA-IMOLODOHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

621.8
MW (Da)
7.43
ALogP
6
HBA
2
HBD
101.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H47N3O4
MW 621.82
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness 1.37

Activity Summary

IC50 3 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.96 4.96 11000.0 1
MCF7
CHEMBL387
 IC50 4.82 4.82 15070.0 1
Bel-7402
CHEMBL614279
 IC50 4.72 4.72 19200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 11000.0 nM 4.96 Antiproliferative activity against human A549 cells assessed as reduction in cel... 39106494
MCF7 IC50 = 15070.0 nM 4.82 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 39106494
Bel-7402 IC50 = 19200.0 nM 4.72 Antiproliferative activity against human Bel-7402 cells assessed as reduction in... 39106494

Literature References

PubMed DOI Target Context # Activities
39106494 10.1021/acs.jnatprod.4c00373 A549 1
39106494 10.1021/acs.jnatprod.4c00373 MCF7 1
39106494 10.1021/acs.jnatprod.4c00373 Bel-7402 1

Data from ChEMBL 36 via Core Engine