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Compound Detail

CHEMBL3770137

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C[C@]12CC[C@H](OC(=O)C3CCCNC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)c3nnsc3C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770137
Phase Preclinical
Structure Type MOL
InChI Key LPGUKJSZHDCFBE-KERIKHDMSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

443.7
MW (Da)
4.51
ALogP
6
HBA
1
HBD
64.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H37N3O2S
MW 443.66
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.97

Activity Summary

IC50 10 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 7.38 7.38 42.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.04 5.67 920.0 3
MDA-MB-231
CHEMBL400
 IC50 5.91 5.91 1240.0 1
MCF7
CHEMBL387
 IC50 5.85 5.85 1410.0 1
HT-29
CHEMBL384
 IC50 5.67 5.67 2120.0 1
Jurkat
CHEMBL397
 IC50 5.59 5.59 2570.0 1
ADMET
CHEMBL612558
 IC50 5.53 5.53 2950.0 1
LNCaP
CHEMBL612518
 IC50 5.37 5.37 4280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 42.0 nM 7.38 Antiproliferative activity against human T47D cells assessed as reduction in cel... 26866967
NON-PROTEIN TARGET IC50 = 920.0 nM 6.04 Antiproliferative activity against human DU145 cells assessed as reduction in ce... 26866967
MDA-MB-231 IC50 = 1240.0 nM 5.91 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 26866967
MCF7 IC50 = 1410.0 nM 5.85 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 26866967
NON-PROTEIN TARGET IC50 = 2010.0 nM 5.7 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 26866967
HT-29 IC50 = 2120.0 nM 5.67 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 26866967
Jurkat IC50 = 2570.0 nM 5.59 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 26866967
ADMET IC50 = 2950.0 nM 5.53 Cytotoxicity against HAF assessed as reduction in cell viability after 96 hrs by... 26866967
LNCaP IC50 = 4280.0 nM 5.37 Antiproliferative activity against human LNCAP cells assessed as reduction in ce... 26866967
NON-PROTEIN TARGET IC50 = 5330.0 nM 5.27 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 26866967

Literature References

PubMed DOI Target Context # Activities
26866967 10.1016/j.ejmech.2016.01.058 T47D 5
26866967 10.1016/j.ejmech.2016.01.058 NON-PROTEIN TARGET 3
26866967 10.1016/j.ejmech.2016.01.058 LNCaP 2
26866967 10.1016/j.ejmech.2016.01.058 MCF7 2
26866967 10.1016/j.ejmech.2016.01.058 Jurkat 2
26866967 10.1016/j.ejmech.2016.01.058 MDA-MB-231 1
26866967 10.1016/j.ejmech.2016.01.058 HT-29 1
26866967 10.1016/j.ejmech.2016.01.058 ADMET 1
26866967 10.1016/j.ejmech.2016.01.058 DU-145 1
26866967 10.1016/j.ejmech.2016.01.058 HCT-116 1

Data from ChEMBL 36 via Core Engine