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Compound Detail

CHEMBL4283638

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CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283638
Phase Preclinical
Structure Type MOL
InChI Key IPESYYFOXATSFJ-UHFFFAOYSA-N
10
Targets
10
Activities
2
Assay Types
8
PK Parameters
14
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
5.02
ALogP
6
HBA
1
HBD
93.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N5O2S
MW 497.62
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.34

Activity Summary

IC50 9 meas. best 8.05
EC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL3309042
 EC50 8.1 8.1 8.0 1
Activin receptor type-1
CHEMBL5903
 IC50 8.05 8.05 9.0 1
Activin receptor type-1-like
CHEMBL5311
 IC50 7.29 7.29 51.0 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 6.16 6.16 698.0 1
Activin receptor type-2A
CHEMBL5616
 IC50 5.62 5.62 2370.0 1
Activin receptor type-2B
CHEMBL5466
 IC50 5.5 5.5 3130.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.19 5.19 6439.0 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 4.88 4.88 13140.0 1
Activin receptor type-1B
CHEMBL5310
 IC50 4.74 4.74 18330.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 4.73 4.73 18650.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3220.0 ng.hr.mL-1 Mus musculus
AUC 782.0 ng.hr.mL-1 Mus musculus
CL 16.0 mL.min-1.kg-1 Mus musculus
Cmax 134.64 nM Mus musculus
F 24.0 % Mus musculus
T1/2 0.38 hr Rattus norvegicus
T1/2 3.5 hr Mus musculus
T1/2 4.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 EC50 = 8.0 nM 8.1 Inhibition of BMP6-induced ALK2 transcriptional activity in mouse C2C12 cells ex... 30227946
Activin receptor type-1 IC50 = 9.0 nM 8.05 Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... 30227946
Activin receptor type-1-like IC50 = 51.0 nM 7.29 Inhibition of ALK1 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... 30227946
TGF-beta receptor type-2 IC50 = 698.0 nM 6.16 Inhibition of recombinant N-terminal GST-tagged human TGFbetaR2 expressed in Bac... 30227946
Activin receptor type-2A IC50 = 2370.0 nM 5.62 Inhibition of full length GST-tagged human ACVR2A expressed in Baculovirus expre... 30227946
Activin receptor type-2B IC50 = 3130.0 nM 5.5 Inhibition of GST-tagged human ACVR2B catalytic domain (185 to 488 residues) exp... 30227946
Bone morphogenetic protein receptor type-1A IC50 = 6439.0 nM 5.19 Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... 30227946
Bone morphogenetic protein receptor type-1B IC50 = 13140.0 nM 4.88 Inhibition of ALK6 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... 30227946
Activin receptor type-1B IC50 = 18330.0 nM 4.74 Inhibition of ALK4 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... 30227946
TGF-beta receptor type-1 IC50 = 18650.0 nM 4.73 Inhibition of ALK5 (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 Mus musculus 8
30227946 10.1016/j.bmcl.2018.09.006 Activin receptor type-1 2
30227946 10.1016/j.bmcl.2018.09.006 No relevant target 2
30227946 10.1016/j.bmcl.2018.09.006 Bone morphogenetic protein receptor type-1A 1
30227946 10.1016/j.bmcl.2018.09.006 Unchecked 1
30227946 10.1016/j.bmcl.2018.09.006 ADMET 1
30227946 10.1016/j.bmcl.2018.09.006 Activin receptor type-1-like 1
30227946 10.1016/j.bmcl.2018.09.006 Activin receptor type-1B 1
30227946 10.1016/j.bmcl.2018.09.006 TGF-beta receptor type-1 1
30227946 10.1016/j.bmcl.2018.09.006 Bone morphogenetic protein receptor type-1B 1
30227946 10.1016/j.bmcl.2018.09.006 Activin receptor type-2A 1
30227946 10.1016/j.bmcl.2018.09.006 Activin receptor type-2B 1
30227946 10.1016/j.bmcl.2018.09.006 Bone morphogenetic protein receptor type-2 1
30227946 10.1016/j.bmcl.2018.09.006 TGF-beta receptor type-2 1

Data from ChEMBL 36 via Core Engine