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Compound Detail

CHEMBL4471946

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C=C(C)[C@@H]1CC[C@]2(COC3=C(Cl)C(=O)c4cccnc4C3=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471946
Phase Preclinical
Structure Type MOL
InChI Key QNBAUJCCKCEVQK-RAYJEGICSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

676.3
MW (Da)
9.52
ALogP
6
HBA
0
HBD
82.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H54ClNO5
MW 676.34
Aromatic Rings 1
Heavy Atoms 48
NP-Likeness 2.20

Activity Summary

IC50 2 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.84 4.84 14340.0 1
MCF7
CHEMBL387
 IC50 4.01 4.01 96800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 14340.0 nM 4.84 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31158746
MCF7 IC50 = 96800.0 nM 4.01 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31158746

Literature References

PubMed DOI Target Context # Activities
31158746 10.1016/j.ejmech.2019.05.063 SNB-19 1
31158746 10.1016/j.ejmech.2019.05.063 COLO-829 1
31158746 10.1016/j.ejmech.2019.05.063 C32 1
31158746 10.1016/j.ejmech.2019.05.063 MCF7 1
31158746 10.1016/j.ejmech.2019.05.063 T47D 1
31158746 10.1016/j.ejmech.2019.05.063 MDA-MB-231 1
31158746 10.1016/j.ejmech.2019.05.063 A549 1

Data from ChEMBL 36 via Core Engine