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Compound Detail

CHEMBL3685712

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NCCCc1[nH]nc(N)c1-c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3685712
Phase Preclinical
Structure Type MOL
InChI Key YHCLQAVKRVLZRL-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
2.16
ALogP
5
HBA
3
HBD
93.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N5S
MW 273.37
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.14

Activity Summary

IC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin-linked protein kinase
CHEMBL5247
 IC50 8.0 8.0 10.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.16 5.16 7000.0 1
HUVEC
CHEMBL613979
 IC50 4.97 4.97 10800.0 1
RAW264.7
CHEMBL612557
 IC50 4.88 4.7867 13200.0 3
ADMET
CHEMBL612558
 IC50 4.64 4.64 22800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin-linked protein kinase IC50 = 10.0 nM 8.0 Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculov... -
Integrin-linked protein kinase IC50 = 10.0 nM 8.0 In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted t... -
NON-PROTEIN TARGET IC50 = 7000.0 nM 5.16 Antiinflammatory activity in ConA-stimulated Balb/c mouse primary splenocytes as... -
HUVEC IC50 = 10800.0 nM 4.97 Antiinflammatory activity in HUVEC assessed as inhibition of TNFalpha-induced MC... -
RAW264.7 IC50 = 13200.0 nM 4.88 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
RAW264.7 IC50 = 17300.0 nM 4.76 Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... -
RAW264.7 IC50 = 18900.0 nM 4.72 Cytotoxicity against Balb/c mouse RAW264.7 cells assessed as cell survival by MT... -
ADMET IC50 = 22800.0 nM 4.64 Cytotoxicity against ConA-stimulated Balb/c mouse primary splenocytes assessed a... -

Data from ChEMBL 36 via Core Engine