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Compound Detail

CHEMBL4278763

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NC1(c2ccc(-c3cnc4c(-c5ccc(S(N)(=O)=O)c6ccccc56)cnn4c3)cc2)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278763
Phase Preclinical
Structure Type MOL
InChI Key DHCFFPADGYZHRJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
4.20
ALogP
6
HBA
2
HBD
116.4
PSA (Ų)
0.41
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 C26H23N5O2S
MW 469.57
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.8 7.8 16.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.09 5.09 8195.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 16.0 nM 7.8 Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... 30227946
Bone morphogenetic protein receptor type-1A IC50 = 8195.0 nM 5.09 Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... 30227946

Literature References

PubMed DOI Target Context # Activities
30227946 10.1016/j.bmcl.2018.09.006 Activin receptor type-1 2
30227946 10.1016/j.bmcl.2018.09.006 Unchecked 2
30227946 10.1016/j.bmcl.2018.09.006 Protein kinase C beta type 2
30227946 10.1016/j.bmcl.2018.09.006 No relevant target 2
30227946 10.1016/j.bmcl.2018.09.006 Tyrosine-protein kinase Lyn 2
30227946 10.1016/j.bmcl.2018.09.006 Leucine-rich repeat serine/threonine-protein kinase 2 1
30227946 10.1016/j.bmcl.2018.09.006 MAP kinase-activated protein kinase 2 1
30227946 10.1016/j.bmcl.2018.09.006 Mitogen-activated protein kinase 3 1
30227946 10.1016/j.bmcl.2018.09.006 Mitogen-activated protein kinase kinase kinase kinase 5 1
30227946 10.1016/j.bmcl.2018.09.006 Mitogen-activated protein kinase kinase kinase kinase 4 1
30227946 10.1016/j.bmcl.2018.09.006 Mitogen-activated protein kinase kinase kinase kinase 2 1
30227946 10.1016/j.bmcl.2018.09.006 Leukocyte tyrosine kinase receptor 1
30227946 10.1016/j.bmcl.2018.09.006 ADMET 1
30227946 10.1016/j.bmcl.2018.09.006 Tyrosine-protein kinase Lck 1
30227946 10.1016/j.bmcl.2018.09.006 Serine/threonine-protein kinase LATS2 1
30227946 10.1016/j.bmcl.2018.09.006 Serine/threonine-protein kinase LATS1 1
30227946 10.1016/j.bmcl.2018.09.006 Mast/stem cell growth factor receptor Kit 1
30227946 10.1016/j.bmcl.2018.09.006 Vascular endothelial growth factor receptor 2 1
30227946 10.1016/j.bmcl.2018.09.006 Mitogen-activated protein kinase 10 1
30227946 10.1016/j.bmcl.2018.09.006 Mitogen-activated protein kinase 9 1

Data from ChEMBL 36 via Core Engine