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Compound Detail

CHEMBL3818173

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O=C(Nc1cc(Nc2c(Cl)cnc3c2OCO3)ccn1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818173
Phase Preclinical
Structure Type MOL
InChI Key WJASKODGMHBDFO-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

332.8
MW (Da)
2.95
ALogP
6
HBA
2
HBD
85.4
PSA (Ų)
0.89
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 C15H13ClN4O3
MW 332.75
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.23

Activity Summary

IC50 8 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1-like
CHEMBL5311
 IC50 8.96 8.2367 1.1 3
Activin receptor type-1
CHEMBL5903
 IC50 8.92 8.92 1.2 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 8.72 8.72 1.9 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 8.62 8.62 2.4 1
Activin receptor type-1B
CHEMBL5310
 IC50 7.51 7.51 31.0 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.89 5.89 1300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1264.45 ng.hr.mL-1 Rattus norvegicus
CL 8.4 mL.min-1.kg-1 Rattus norvegicus
F 38.0 % Rattus norvegicus
Fu 0.27 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1-like IC50 = 1.1 nM 8.96 Inhibition of human recombinant GST-tagged ALK1 expressed in baculovirus by FRET... -
Activin receptor type-1 IC50 = 1.2 nM 8.92 Inhibition of human recombinant GST-tagged ALK2 (amino acid 147 end) by FRET ass... -
TGF-beta receptor type-1 IC50 = 1.9 nM 8.72 Inhibition of full length human N-terminal GST-tagged ALK5 expressed in baculovi... -
Bone morphogenetic protein receptor type-1A IC50 = 2.4 nM 8.62 Inhibition of human recombinant N-terminal GST-tagged ALK3 (187 to 432 residues)... -
Activin receptor type-1-like IC50 = 4.0 nM 8.4 Inhibition of ALK1 (unknown origin) -
Activin receptor type-1B IC50 = 31.0 nM 7.51 Inhibition of human recombinant GST-tagged ALK4 expressed in baculovirus by FRET... -
Activin receptor type-1-like IC50 = 45.0 nM 7.35 Inhibition of ALK1 in HMEC-1 assessed as translocation of pSMAD1/5 -
Bone morphogenetic protein receptor type-1B IC50 = 1300.0 nM 5.89 Inhibition of human recombinant N-terminal GST-tagged ALK6 (149 amino acids end)... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C6MD00039H Activin receptor type-1-like 3
- 10.1039/C6MD00039H Rattus norvegicus 3
- 10.1039/C6MD00039H No relevant target 2
- 10.1039/C6MD00039H Mus musculus 2
- 10.1039/C6MD00039H TGF-beta receptor type-1 2
- 10.1039/C6MD00039H Proto-oncogene tyrosine-protein kinase Src 2
- 10.1039/C6MD00039H Ephrin type-A receptor 2 1
- 10.1039/C6MD00039H 3-phosphoinositide-dependent protein kinase 1 1
- 10.1039/C6MD00039H Glycogen synthase kinase-3 beta 1
- 10.1039/C6MD00039H Tyrosine-protein kinase CSK 1
- 10.1039/C6MD00039H Cyclin-dependent kinase 2 1
- 10.1039/C6MD00039H Mitogen-activated protein kinase 8 1
- 10.1039/C6MD00039H Tyrosine-protein kinase BTK 1
- 10.1039/C6MD00039H MAP kinase-interacting serine/threonine-protein kinase 1 1
- 10.1039/C6MD00039H Tyrosine-protein kinase Yes 1
- 10.1039/C6MD00039H Activin receptor type-1 1
- 10.1039/C6MD00039H Molecular identity unknown 1
- 10.1039/C6MD00039H ADMET 1
- 10.1039/C6MD00039H Bone morphogenetic protein receptor type-1B 1
- 10.1039/C6MD00039H Activin receptor type-1B 1

Data from ChEMBL 36 via Core Engine