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Compound Detail

CHEMBL3685713

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Nc1ccc(-c2n[nH]c(N)c2-c2nc3ccccc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3685713
Phase Preclinical
Structure Type MOL
InChI Key CZHVNYXYWWFVBA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.52
ALogP
5
HBA
3
HBD
93.6
PSA (Ų)
0.49
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 C16H13N5S
MW 307.38
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.55

Activity Summary

IC50 8 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin-linked protein kinase
CHEMBL5247
 IC50 7.0 7.0 100.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 6.0 1000.0 1
RAW264.7
CHEMBL612557
 IC50 5.64 5.2267 2300.0 3
HUVEC
CHEMBL613979
 IC50 4.75 4.75 17700.0 1
ADMET
CHEMBL612558
 IC50 4.67 4.67 21500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin-linked protein kinase IC50 = 100.0 nM 7.0 Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculov... -
Integrin-linked protein kinase IC50 = 100.0 nM 7.0 In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted t... -
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Antiinflammatory activity in ConA-stimulated Balb/c mouse primary splenocytes as... -
RAW264.7 IC50 = 2300.0 nM 5.64 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
RAW264.7 IC50 = 4300.0 nM 5.37 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
HUVEC IC50 = 17700.0 nM 4.75 Antiinflammatory activity in HUVEC assessed as inhibition of TNFalpha-induced MC... -
ADMET IC50 = 21500.0 nM 4.67 Cytotoxicity against ConA-stimulated Balb/c mouse primary splenocytes assessed a... -
RAW264.7 IC50 = 21300.0 nM 4.67 Cytotoxicity against Balb/c mouse RAW264.7 cells assessed as cell survival by MT... -

Data from ChEMBL 36 via Core Engine