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Compound Detail

CHEMBL1085719

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C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Nc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085719
Phase Preclinical
Structure Type MOL
InChI Key RCLRISWVJRNZAL-KVOWTBODSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

603.9
MW (Da)
9.82
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H57NO4
MW 603.89
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 2.19

Activity Summary

IC50 2 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.12 4.12 76440.0 1
A2780
CHEMBL614004
 IC50 4.08 4.08 84230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 76440.0 nM 4.12 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 20451375
A2780 IC50 = 84230.0 nM 4.08 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20451375

Literature References

PubMed DOI Target Context # Activities
20451375 10.1016/j.bmcl.2010.04.004 NON-PROTEIN TARGET 3
20451375 10.1016/j.bmcl.2010.04.004 8505C 1
20451375 10.1016/j.bmcl.2010.04.004 A-431 1
20451375 10.1016/j.bmcl.2010.04.004 A549 1
20451375 10.1016/j.bmcl.2010.04.004 A2780 1
20451375 10.1016/j.bmcl.2010.04.004 DLD-1 1
20451375 10.1016/j.bmcl.2010.04.004 FaDu 1
20451375 10.1016/j.bmcl.2010.04.004 HCT-8 1
20451375 10.1016/j.bmcl.2010.04.004 HCT-116 1
20451375 10.1016/j.bmcl.2010.04.004 HT-29 1
20451375 10.1016/j.bmcl.2010.04.004 MCF7 1
20451375 10.1016/j.bmcl.2010.04.004 SW480 1
20451375 10.1016/j.bmcl.2010.04.004 SW-1736 1

Data from ChEMBL 36 via Core Engine