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Compound Detail

CHEMBL3769913

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C[C@]12CC[C@H](OC(=O)[C@H]3CCCN3)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 CHEMBL3769913
Phase Preclinical
Structure Type MOL
InChI Key MIKRJPFIMNQSSL-UYYLYVBRSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
4.26
ALogP
6
HBA
1
HBD
64.1
PSA (Ų)
0.71
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 C24H35N3O2S
MW 429.63
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 1.11

Activity Summary

IC50 12 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 7.24 6.6933 58.0 3
Jurkat
CHEMBL397
 IC50 5.6 5.6 2490.0 1
MDA-MB-231
CHEMBL400
 IC50 5.01 5.01 9660.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.93 4.6733 11700.0 3
HT-29
CHEMBL384
 IC50 4.78 4.78 16500.0 1
ADMET
CHEMBL612558
 IC50 4.68 4.68 21100.0 1
MCF7
CHEMBL387
 IC50 4.57 4.57 27100.0 1
LNCaP
CHEMBL612518
 IC50 4.5 4.5 31600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 58.0 nM 7.24 Antiproliferative activity against human T47D cells assessed as reduction in cel... 26866967
T47D IC50 = 350.0 nM 6.46 Inhibition of colony formation in human T47D cells after 7 days by crystal viole... 26866967
T47D IC50 = 420.0 nM 6.38 Antimetastatic activity against human T47D cells assessed as inhibition of cell ... 26866967
Jurkat IC50 = 2490.0 nM 5.6 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 26866967
MDA-MB-231 IC50 = 9660.0 nM 5.01 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 26866967
NON-PROTEIN TARGET IC50 = 11700.0 nM 4.93 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 26866967
HT-29 IC50 = 16500.0 nM 4.78 Antiproliferative activity against human HT-29 cells assessed as reduction in ce... 26866967
NON-PROTEIN TARGET IC50 = 17700.0 nM 4.75 Antiproliferative activity against human DU145 cells assessed as reduction in ce... 26866967
ADMET IC50 = 21100.0 nM 4.68 Cytotoxicity against HAF assessed as reduction in cell viability after 96 hrs by... 26866967
MCF7 IC50 = 27100.0 nM 4.57 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 26866967
LNCaP IC50 = 31600.0 nM 4.5 Antiproliferative activity against human LNCAP cells assessed as reduction in ce... 26866967
NON-PROTEIN TARGET IC50 = 46000.0 nM 4.34 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 22
26866967 10.1016/j.ejmech.2016.01.058 Mus musculus 4
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
26866967 10.1016/j.ejmech.2016.01.058 Ephrin type-A receptor 2 1
26866967 10.1016/j.ejmech.2016.01.058 Ephrin type-B receptor 3 1

Data from ChEMBL 36 via Core Engine