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Compound Detail

CHEMBL5795612

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Clc1cc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)ccc1N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5795612
Phase Preclinical
Structure Type MOL
InChI Key XQLHGVZYEZLJEG-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.9
MW (Da)
4.67
ALogP
6
HBA
1
HBD
58.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21ClN6
MW 440.94
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.30

Activity Summary

IC50 12 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.52 7.52 30.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 7.36 7.36 44.0 1
Unchecked
CHEMBL612545
 IC50 7.36 5.8667 44.0 3
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 6.72 6.72 190.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.38 5.38 4183.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 5.27 5.27 5420.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 30.0 nM 7.52 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 30.0 nM 7.52 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 44.0 nM 7.36 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 44.0 nM 7.36 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 190.0 nM 6.72 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 190.0 nM 6.72 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 4183.0 nM 5.38 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 4183.0 nM 5.38 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 5420.0 nM 5.27 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 5420.0 nM 5.27 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 7635.0 nM 5.12 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 7635.0 nM 5.12 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine