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Compound Detail

CHEMBL171004

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CN(C)CCCNC(=O)c1cn2c(ccc3sc4ccccc4c(=O)c32)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171004
Phase Preclinical
Structure Type MOL
InChI Key VPBDEASCVVRRKT-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
2.74
ALogP
6
HBA
1
HBD
66.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N4O2S
MW 380.47
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.82

Activity Summary

IC50 10 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WEHI
CHEMBL612804
 IC50 6.52 6.52 300.0 1
HOP-92
CHEMBL613889
 IC50 6.44 6.44 360.0 1
MOLT-4
CHEMBL614177
 IC50 6.38 6.38 420.0 1
MAC15A
CHEMBL614121
 IC50 6.3 6.3 500.0 1
A2780
CHEMBL614004
 IC50 6.27 6.08 540.0 3
SW-620
CHEMBL612262
 IC50 5.84 5.84 1440.0 1
SK-OV-3
CHEMBL614925
 IC50 5.67 5.67 2150.0 1
MCF7
CHEMBL387
 IC50 4.95 4.95 11200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WEHI IC50 = 300.0 nM 6.52 Compound was evaluated for cytotoxicity against WEHI cell lines. -
HOP-92 IC50 = 360.0 nM 6.44 Compound was evaluated for cytotoxicity against HOP-92 cell lines. -
MOLT-4 IC50 = 420.0 nM 6.38 Compound was evaluated for cytotoxicity against MOLT-4 cell lines. -
MAC15A IC50 = 500.0 nM 6.3 Compound was evaluated for cytotoxicity against Mac15A cell lines. -
A2780 IC50 = 540.0 nM 6.27 Compound was evaluated for cytotoxicity against A2780 cell lines. -
A2780 IC50 = 760.0 nM 6.12 Compound was evaluated for cytotoxicity against A2780 cis cell lines. -
A2780 IC50 = 1400.0 nM 5.85 Relative resistance factor in A2780 cisplatin-resistant line -
SW-620 IC50 = 1440.0 nM 5.84 Compound was evaluated for cytotoxicity against SW-620 cell lines. -
SK-OV-3 IC50 = 2150.0 nM 5.67 Compound was evaluated for cytotoxicity against SCOV-3 cell lines. -
MCF7 IC50 = 11200.0 nM 4.95 Compound was evaluated for cytotoxicity against MCF-7 cell lines. -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00130-8 A2780 3
- 10.1016/0960-894X(96)00130-8 ADMET 2
- 10.1016/0960-894X(96)00130-8 MOLT-4 1
- 10.1016/0960-894X(96)00130-8 WEHI 1
- 10.1016/0960-894X(96)00130-8 HOP-92 1
- 10.1016/0960-894X(96)00130-8 SK-OV-3 1
- 10.1016/0960-894X(96)00130-8 MCF7 1
- 10.1016/0960-894X(96)00130-8 SW-620 1
- 10.1016/0960-894X(96)00130-8 MAC15A 1

Data from ChEMBL 36 via Core Engine