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Compound Detail

CHEMBL178282

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CN(C)CCCN1C(=O)NC2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178282
Phase Preclinical
Structure Type MOL
InChI Key MYMKQYDRRCJUAU-UHFFFAOYSA-N
10
Targets
16
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
1.31
ALogP
6
HBA
1
HBD
86.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O4S
MW 385.45
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.73

Activity Summary

IC50 16 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.72 7.4425 19.0 4
SW-620
CHEMBL612262
 IC50 7.24 7.2167 58.0 3
A2780
CHEMBL614004
 IC50 7.17 7.03 68.0 2
KB
CHEMBL398
 IC50 7.0 7.0 100.0 1
A549
CHEMBL392
 IC50 6.96 6.96 110.0 1
A2780cisR
CHEMBL614023
 IC50 6.96 6.96 110.0 1
HEp-2
CHEMBL614735
 IC50 6.77 6.77 170.0 1
LoVo
CHEMBL614721
 IC50 6.64 6.64 230.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.6 6.6 250.0 1
NCI-H460
CHEMBL396
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 19.0 nM 7.72 Inhibitory concentration against MCF-7 human breast carcinoma cell line 15715481
MCF7 IC50 = 19.0 nM 7.72 Inhibitory concentration against MCF-7 human breast carcinoma cell line 15715481
MCF7 IC50 = 27.0 nM 7.57 Inhibitory concentration against MCF-7 human breast carcinoma cell line 15715481
SW-620 IC50 = 58.0 nM 7.24 Inhibitory concentration against SW 620 human colon carcinoma cell line 15715481
SW-620 IC50 = 60.0 nM 7.22 Inhibitory concentration against SW 620 human colon carcinoma cell line 15715481
SW-620 IC50 = 65.0 nM 7.19 Inhibitory concentration against SW 620 human colon carcinoma cell line 15715481
A2780 IC50 = 68.0 nM 7.17 Inhibitory concentration against A2780 ovarian carcinoma cell line 15715481
KB IC50 = 100.0 nM 7.0 Inhibitory concentration against KB epidermal carcinoma cell line 15715481
A2780cisR IC50 = 110.0 nM 6.96 Inhibitory concentration against A2780 ovarian carcinoma resistant to cisplatin 15715481
A549 IC50 = 110.0 nM 6.96 Inhibitory concentration against A549 lung carcinoma cell line 15715481
A2780 IC50 = 130.0 nM 6.89 Inhibitory concentration against A2780 ovarian carcinoma resistant to doxorubici... 15715481
HEp-2 IC50 = 170.0 nM 6.77 Inhibitory concentration against Hep-2 epidermal carcinoma cell line 15715481
MCF7 IC50 = 173.0 nM 6.76 Inhibitory concentration against MCF-7 human breast carcinoma resistant to doxor... 15715481
LoVo IC50 = 230.0 nM 6.64 Inhibitory concentration against LoVo colon carcinoma cell line 15715481
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 Inhibitory concentration against MeVo melanoma cell line 15715481
NCI-H460 IC50 = 260.0 nM 6.58 Inhibitory concentration against NCI-H460 lung carcinoma cell line 15715481

Literature References

PubMed DOI Target Context # Activities
15715481 10.1021/jm0408565 MCF7 4
15715481 10.1021/jm0408565 SW-620 3
15715481 10.1021/jm0408565 A2780 2
15715481 10.1021/jm0408565 A2780cisR 1
15715481 10.1021/jm0408565 NCI-H460 1
15715481 10.1021/jm0408565 A549 1
15715481 10.1021/jm0408565 LoVo 1
15715481 10.1021/jm0408565 NON-PROTEIN TARGET 1
15715481 10.1021/jm0408565 KB 1
15715481 10.1021/jm0408565 HEp-2 1

Data from ChEMBL 36 via Core Engine