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Compound Detail

CHEMBL261454

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c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261454
Phase Preclinical
Structure Type MOL
InChI Key IBCXZJCWDGCXQT-UHFFFAOYSA-N
9
Targets
21
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
3.69
ALogP
3
HBA
1
HBD
54.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H12N4
MW 272.31
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -0.96

Activity Summary

IC50 19 meas. best 7.57
Kd 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL4439
 Kd 8.3 8.3 5.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.57 7.0536 27.0 11
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.4 7.4 40.0 1
HepG2
CHEMBL395
 IC50 7.22 7.22 60.0 1
Unchecked
CHEMBL612545
 IC50 7.09 7.09 81.0 1
NIH3T3
CHEMBL614822
 IC50 7.09 7.09 81.0 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 6.4 6.4 400.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.13 5.21 740.0 2
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 IC50 5.85 5.85 1400.0 1
Tyrosine-protein kinase ABL2
CHEMBL4014
 Kd 5.73 5.73 1870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 Kd = 5.0 nM 8.3 Dissociation constant for TGF-beta receptor type I 14643325
TGF-beta receptor type-1 IC50 = 27.0 nM 7.57 Inhibition of TGFBR1 19035792
TGF-beta receptor type-1 IC50 = 40.0 nM 7.4 Inhibition of TGFbeta R1 induced transcriptional activation of p3TP-Lux in mink ... 16539403
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Antiproliferative activity against mink Mv1Lu-p3TP-Lux cells by luciferase repor... 18314943
TGF-beta receptor type-1 IC50 = 40.0 nM 7.4 Inhibition of TGFBR1 23130626
TGF-beta receptor type-1 IC50 = 47.0 nM 7.33 In vitro inhibition of transforming growth factor- beta dependent luciferase pro... 12954047
TGF-beta receptor type-1 IC50 = 51.0 nM 7.29 Inhibition of human Transforming growth factor (TGF) beta-1 receptor (T204D muta... 12954047
TGF-beta receptor type-1 IC50 = 51.0 nM 7.29 Inhibition of TGFR1 19640613
TGF-beta receptor type-1 IC50 = 59.0 nM 7.23 Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells 16539403
TGF-beta receptor type-1 IC50 = 59.0 nM 7.23 Inhibition of TGFbeta type receptor 1 ALK5 (T204D) expressed in Sf9 cells 18314943
TGF-beta receptor type-1 IC50 = 59.0 nM 7.23 Inhibition of TGFbetaR1 (unknown origin) 38626523
HepG2 IC50 = 60.0 nM 7.22 Inhibition of TGF-beta-induced expression of PAI-luciferase reporter in HepG2 ce... 14643325
NIH3T3 IC50 = 81.0 nM 7.09 Antiproliferative activity against mouse NIH3T3 cells by [3H]thymidine assay 18314943
Unchecked IC50 = 81.0 nM 7.09 Inhibitory activity against TGF-beta-stimulated proliferation in NIH3T3 cells 16539403
TGF-beta receptor type-1 IC50 = 89.0 nM 7.05 In vitro inhibition of transforming growth factor- beta dependent luciferase gro... 12954047
TGF-beta receptor type-2 IC50 = 400.0 nM 6.4 Inhibition of recombinant human TGFbeta R2 expressed in Sf9 cells 16539403
Mitogen-activated protein kinase 14 IC50 = 740.0 nM 6.13 In vitro inhibitory activity against Mitogen-activated protein kinase p38 12954047
Mitogen-activated protein kinase kinase kinase 20 IC50 = 1400.0 nM 5.85 Inhibition of MLK7 16539403
Tyrosine-protein kinase ABL2 Kd = 1870.0 nM 5.73 Binding affinity to human ARG 19035792
TGF-beta receptor type-1 IC50 = 27000.0 nM 4.57 Inhibition of Transforming growth factor beta-1 receptor (TbetaRI) autophosphory... 14643325

Literature References

PubMed DOI Target Context # Activities
19035792 10.1021/jm8011036 Unchecked 8
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
12954047 10.1021/jm0205705 TGF-beta receptor type-1 3
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin E 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Casein kinase I isoform delta 2
16539403 10.1021/jm058209g TGF-beta receptor type-1 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 5 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase MARK1 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase ABL2 2

Data from ChEMBL 36 via Core Engine