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Compound Detail

CHEMBL267420

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C=C(C)[C@@H]1CC[C@]2(C(=O)OCOC(=O)C(C)(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267420
Phase Preclinical
Structure Type MOL
InChI Key GOVIPTNDFZSVJE-FUBSKZKYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

604.9
MW (Da)
8.24
ALogP
6
HBA
0
HBD
78.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H56N2O4
MW 604.88
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 2.29

Activity Summary

IC50 7 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.29 4.29 51000.0 1
K562
CHEMBL385
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 51000.0 nM 4.29 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 17371067
K562 IC50 = 100000.0 nM 4.0 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 17371067

Literature References

PubMed DOI Target Context # Activities
17371067 10.1021/np060436d CCRF-CEM 1
17371067 10.1021/np060436d A549 1
17371067 10.1021/np060436d HT-29 1
17371067 10.1021/np060436d K562 1
17371067 10.1021/np060436d ADMET 1
17371067 10.1021/np060436d PC-3 1
17371067 10.1021/np060436d SK-MEL-2 1

Data from ChEMBL 36 via Core Engine