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Compound Detail

CHEMBL4639264

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CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCO[N+](=O)[O-])OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4639264
Phase Preclinical
Structure Type MOL
InChI Key CWYGIIOQIZWEGX-KSQDURQCSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

641.8
MW (Da)
3.05
ALogP
13
HBA
2
HBD
179.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35N5O8S3
MW 641.79
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 1.12

Activity Summary

EC50 10 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caco-2
CHEMBL614058
 EC50 8.09 6.82 8.1 3
IMR-32
CHEMBL614585
 EC50 7.92 7.8167 12.0 3
U2OS
CHEMBL615023
 EC50 6.77 6.175 169.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caco-2 EC50 = 8.128 nM 8.09 Antiproliferative activity against human Caco2 cells assessed as reduction in ce... 32435394
IMR-32 EC50 = 12.02 nM 7.92 Antiproliferative activity against human IMR32 cells assessed as reduction in ce... 32435394
IMR-32 EC50 = 15.14 nM 7.82 Antiproliferative activity against human IMR32 cells assessed as reduction in ce... 32435394
IMR-32 EC50 = 19.5 nM 7.71 Antiproliferative activity against human IMR32 cells assessed as reduction in ce... 32435394
Caco-2 EC50 = 38.02 nM 7.42 Antiproliferative activity against human Caco2 cells assessed as reduction in ce... 32435394
U2OS EC50 = 169.82 nM 6.77 Antiproliferative activity against human U2OS cells assessed as reduction in cel... 32435394
U2OS EC50 = 309.03 nM 6.51 Antiproliferative activity against human U2OS cells assessed as reduction in cel... 32435394
U2OS EC50 = 1949.84 nM 5.71 Antiproliferative activity against human U2OS cells assessed as reduction in cel... 32435394
U2OS EC50 = 1949.84 nM 5.71 Antiproliferative activity against human U-2OS cells assessed as cell viability 34700268
Caco-2 EC50 = 11220.18 nM 4.95 Antiproliferative activity against human Caco2 cells assessed as reduction in ce... 32435394

Literature References

PubMed DOI Target Context # Activities
32435394 10.1021/acsmedchemlett.9b00643 No relevant target 5
32435394 10.1021/acsmedchemlett.9b00643 U2OS 5
32435394 10.1021/acsmedchemlett.9b00643 Caco-2 5
32435394 10.1021/acsmedchemlett.9b00643 IMR-32 5
32435394 10.1021/acsmedchemlett.9b00643 ADMET 1
34700268 10.1016/j.ejmech.2021.113934 U2OS 1

Data from ChEMBL 36 via Core Engine