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Compound Detail

CHEMBL2179603

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C#CCOC(=O)[C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179603
Phase Preclinical
Structure Type MOL
InChI Key WAFZCVHWPIEKKN-ODLWIBRJSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

494.8
MW (Da)
7.18
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H50O3
MW 494.76
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.61

Activity Summary

IC50 11 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.62 4.62 24000.0 1
MRC5
CHEMBL614181
 IC50 4.58 4.58 26000.0 1
Unchecked
CHEMBL612545
 IC50 4.51 4.475 31000.0 2
U2OS
CHEMBL615023
 IC50 4.51 4.51 31000.0 1
BJ
CHEMBL614358
 IC50 4.5 4.5 32000.0 1
HCT-116
CHEMBL394
 IC50 4.48 4.48 33000.0 1
CEM-DNR
CHEMBL614547
 IC50 4.4 4.4 40000.0 1
K562
CHEMBL385
 IC50 4.37 4.37 43000.0 1
A549
CHEMBL392
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 24000.0 nM 4.62 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 36174412
MRC5 IC50 = 26000.0 nM 4.58 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 36174412
Unchecked IC50 = 31000.0 nM 4.51 Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... 36174412
U2OS IC50 = 31000.0 nM 4.51 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 36174412
BJ IC50 = 32000.0 nM 4.5 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 36174412
HCT-116 IC50 = 33000.0 nM 4.48 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36174412
Unchecked IC50 = 36000.0 nM 4.44 Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... 36174412
CEM-DNR IC50 = 40000.0 nM 4.4 Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... 36174412
K562 IC50 = 43000.0 nM 4.37 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 36174412
A549 IC50 = 43000.0 nM 4.37 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36174412

Literature References

PubMed DOI Target Context # Activities
26629862 10.1016/j.ejmech.2015.11.018 NON-PROTEIN TARGET 3
22978745 10.1021/jm301040s Human immunodeficiency virus 1 2
36174412 10.1016/j.ejmech.2022.114777 Unchecked 2
22978745 10.1021/jm301040s MT4 1
25442310 10.1016/j.bmcl.2014.09.079 KB 1
25442310 10.1016/j.bmcl.2014.09.079 HepG2 1
26629862 10.1016/j.ejmech.2015.11.018 A549 1
36174412 10.1016/j.ejmech.2022.114777 CCRF-CEM 1
36174412 10.1016/j.ejmech.2022.114777 CEM-DNR 1
36174412 10.1016/j.ejmech.2022.114777 K562 1
36174412 10.1016/j.ejmech.2022.114777 HCT-116 1
36174412 10.1016/j.ejmech.2022.114777 A549 1
36174412 10.1016/j.ejmech.2022.114777 U2OS 1
36174412 10.1016/j.ejmech.2022.114777 BJ 1
36174412 10.1016/j.ejmech.2022.114777 MRC5 1

Data from ChEMBL 36 via Core Engine