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Compound Detail

CHEMBL1760484

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

Basic Information

ChEMBL ID CHEMBL1760484
Phase Preclinical
Structure Type MOL
InChI Key DPHBOBMYHQCSNL-WWNATRNDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

510.7
MW (Da)
4.98
ALogP
5
HBA
2
HBD
109.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H46N2O4
MW 510.72
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 2.56

Activity Summary

IC50 2 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.62 4.62 24000.0 1
HeLa
CHEMBL399
 IC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 24000.0 nM 4.62 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 21334793
HeLa IC50 = 45000.0 nM 4.35 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 21334793

Literature References

PubMed DOI Target Context # Activities
21334793 10.1016/j.ejmech.2011.01.061 HL-60 1
21334793 10.1016/j.ejmech.2011.01.061 HeLa 1

Data from ChEMBL 36 via Core Engine