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Compound Detail

CHEMBL4646139

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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)CCC(CO[N+](=O)[O-])O[N+](=O)[O-])OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646139
Phase Preclinical
Structure Type MOL
InChI Key JVBIYMXMUOGIMY-XDBSRMSUSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

702.8
MW (Da)
2.24
ALogP
16
HBA
2
HBD
231.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N6O11S3
MW 702.79
Aromatic Rings 1
Heavy Atoms 46
NP-Likeness 1.18

Activity Summary

EC50 10 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caco-2
CHEMBL614058
 EC50 8.35 7.2133 4.5 3
IMR-32
CHEMBL614585
 EC50 7.53 7.3467 29.5 3
U2OS
CHEMBL615023
 EC50 6.33 6.1975 467.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caco-2 EC50 = 4.467 nM 8.35 Antiproliferative activity against human Caco2 cells assessed as reduction in ce... 32435394
Caco-2 EC50 = 5.623 nM 8.25 Antiproliferative activity against human Caco2 cells assessed as reduction in ce... 32435394
IMR-32 EC50 = 29.51 nM 7.53 Antiproliferative activity against human IMR32 cells assessed as reduction in ce... 32435394
IMR-32 EC50 = 50.12 nM 7.3 Antiproliferative activity against human IMR32 cells assessed as reduction in ce... 32435394
IMR-32 EC50 = 61.66 nM 7.21 Antiproliferative activity against human IMR32 cells assessed as reduction in ce... 32435394
U2OS EC50 = 467.74 nM 6.33 Antiproliferative activity against human U2OS cells assessed as reduction in cel... 32435394
U2OS EC50 = 467.74 nM 6.33 Antiproliferative activity against human U-2OS cells assessed as cell viability 34700268
U2OS EC50 = 741.31 nM 6.13 Antiproliferative activity against human U2OS cells assessed as reduction in cel... 32435394
U2OS EC50 = 1000.0 nM 6.0 Antiproliferative activity against human U2OS cells assessed as reduction in cel... 32435394
Caco-2 EC50 = 9120.11 nM 5.04 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