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Compound Detail

CHEMBL2035930

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CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)C=C(O)C(=O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2035930
Phase Preclinical
Structure Type MOL
InChI Key URNIMTIPSZKXNC-KCBLQPAFSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

454.7
MW (Da)
7.11
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H46O3
MW 454.70
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 3.12

Activity Summary

IC50 8 meas. best 4.89
EC50 1 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.89 4.5414 13000.0 7
A549
CHEMBL392
 EC50 4.63 4.63 23300.0 1
CCRF-CEM
CHEMBL382
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 13000.0 nM 4.89 Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 16900.0 nM 4.77 Cytotoxicity against human K562 cells after 72 hrs by MTS assay 27236068
A549 EC50 = 23300.0 nM 4.63 Cytotoxicity against human A549 cells by SRB assay 26007303
CCRF-CEM IC50 = 25000.0 nM 4.6 Cytotoxicity against human CCRF-CEM cells after 72 hrs by MTT assay 22551630
NON-PROTEIN TARGET IC50 = 25400.0 nM 4.59 Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 33400.0 nM 4.48 Cytotoxicity against p53 deficient human HCT116 cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 41600.0 nM 4.38 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 45300.0 nM 4.34 Cytotoxicity against human K562-TAX cells after 72 hrs by MTS assay 27236068
NON-PROTEIN TARGET IC50 = 45800.0 nM 4.34 Cytotoxicity against human U2OS cells after 72 hrs by MTS assay 27236068

Literature References

PubMed DOI Target Context # Activities
27236068 10.1016/j.ejmech.2016.05.029 NON-PROTEIN TARGET 10
24694263 10.1021/np400947d NON-PROTEIN TARGET 2
27236068 10.1016/j.ejmech.2016.05.029 ADMET 2
22551630 10.1016/j.bmc.2012.03.066 CCRF-CEM 1
24694263 10.1021/np400947d MCF7 1
24694263 10.1021/np400947d NCI-H460 1
24694263 10.1021/np400947d DU-145 1
24694263 10.1021/np400947d SF-268 1
26007303 10.1016/j.bmc.2015.05.015 NON-PROTEIN TARGET 1
26007303 10.1016/j.bmc.2015.05.015 HT-29 1
26007303 10.1016/j.bmc.2015.05.015 MCF7 1
26007303 10.1016/j.bmc.2015.05.015 A549 1
26007303 10.1016/j.bmc.2015.05.015 8505C 1
26007303 10.1016/j.bmc.2015.05.015 A2780 1

Data from ChEMBL 36 via Core Engine