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Compound Detail

CHEMBL6033935

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O=C(O)c1cccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6033935
Phase Preclinical
Structure Type MOL
InChI Key XIFIYBGPRFRYNP-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.72
ALogP
7
HBA
2
HBD
95.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N6O2
MW 450.50
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.00

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 7.82 7.82 15.0 2
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 7.11 7.11 78.0 2
Activin receptor type-1
CHEMBL5903
 IC50 7.06 7.06 88.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.18 6.18 660.0 1
Unchecked
CHEMBL612545
 IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein receptor type-1B IC50 = 15.0 nM 7.82 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 15.0 nM 7.82 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 78.0 nM 7.11 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 78.0 nM 7.11 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1 IC50 = 88.0 nM 7.06 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 88.0 nM 7.06 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 660.0 nM 6.18 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 660.0 nM 6.18 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine