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Compound Detail

CHEMBL1915706

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CC(C)(C)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1915706
Phase Preclinical
Structure Type MOL
InChI Key AMMVKSOONQVJPT-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
3.63
ALogP
3
HBA
3
HBD
65.5
PSA (Ų)
0.57
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 C19H20N4OS
MW 352.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.61

Activity Summary

IC50 10 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.15 5.272 710.0 5
LLC-PK1
CHEMBL614577
 IC50 5.54 5.035 2890.0 2
HL-60
CHEMBL383
 IC50 5.17 5.17 6800.0 1
CCRF-CEM
CHEMBL382
 IC50 5.15 5.15 7050.0 1
K562
CHEMBL385
 IC50 4.57 4.57 26900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 710.0 nM 6.15 Cytotoxicity against vinblastine-selected human KBV1 cells after 72 hrs by MTT a... 21721528
LLC-PK1 IC50 = 2890.0 nM 5.54 Cytotoxicity against pig LLC-PK1 cells after 72 hrs by MTT assay 21721528
NON-PROTEIN TARGET IC50 = 6500.0 nM 5.19 Cytotoxicity against P-gp expressing human KBV1 revertant cells after 72 hrs by ... 21721528
HL-60 IC50 = 6800.0 nM 5.17 Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by... 22582991
CCRF-CEM IC50 = 7050.0 nM 5.15 Cytotoxicity against human CCRF-CEM cells assessed as cell viability after 48 hr... 22582991
NON-PROTEIN TARGET IC50 = 8130.0 nM 5.09 Cytotoxicity against human KB-3-1 cells after 72 hrs by MTT assay 21721528
NON-PROTEIN TARGET IC50 = 8410.0 nM 5.08 Cytotoxicity against P-gp expressing human KBV1 cells after 72 hrs by MTT assay ... 21721528
NON-PROTEIN TARGET IC50 = 14270.0 nM 4.85 Cytotoxicity against P-gp-negative human KB-3-1 cells after 72 hrs by MTT assay ... 21721528
K562 IC50 = 26900.0 nM 4.57 Cytotoxicity against human K562 cells assessed as cell viability after 48 hrs by... 22582991
LLC-PK1 IC50 = 29310.0 nM 4.53 Cytotoxicity against pig LLC-PK1 cells transfected with empty vector after 72 hr... 21721528

Literature References

PubMed DOI Target Context # Activities
21721528 10.1021/jm2006047 NON-PROTEIN TARGET 6
22582991 10.1021/jm300515q HL-60 5
22582991 10.1021/jm300515q CCRF-CEM 4
21721528 10.1021/jm2006047 LLC-PK1 3
22582991 10.1021/jm300515q K562 3
21721528 10.1021/jm2006047 NCI-H460 2
21721528 10.1021/jm2006047 Unchecked 1
21721528 10.1021/jm2006047 No relevant target 1

Data from ChEMBL 36 via Core Engine