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Compound Detail

CHEMBL3667988

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Nc1ncnn2c(CN3CCCC(O)C3)cc(-c3cc(F)c(CO)c(F)c3)c12

Basic Information

ChEMBL ID CHEMBL3667988
Phase Preclinical
Structure Type MOL
InChI Key BJOJROYXDCYGRP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
1.71
ALogP
7
HBA
3
HBD
99.9
PSA (Ų)
0.63
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 C19H21F2N5O2
MW 389.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1-like
CHEMBL5311
IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1-like IC50 = 70.0 nM 7.16 Flashplate Assay: In vitro enzyme inhibition using scintillation of incorporated... -

Data from ChEMBL 36 via Core Engine