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Compound Detail

CHEMBL5083143

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c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5083143
Phase Preclinical
Structure Type MOL
InChI Key FFLJVBPCONQSQW-UHFFFAOYSA-N
8
Targets
26
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
5.12
ALogP
5
HBA
1
HBD
54.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H22N4O
MW 406.49
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.62

Activity Summary

IC50 20 meas. best 8.22
EC50 6 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 8.22 7.435 6.0 4
Activin receptor type-1-like
CHEMBL5311
 IC50 7.89 7.7833 13.0 3
Activin receptor type-1B
CHEMBL5310
 IC50 7.57 7.57 27.0 1
Activin receptor type-1
CHEMBL5903
 EC50 7.57 7.57 27.0 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 7.39 6.9267 41.0 3
Activin receptor type-1-like
CHEMBL5311
 EC50 6.65 6.65 225.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 6.37 6.3467 425.0 3
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 EC50 6.3 6.3 497.0 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 6.3 6.3 501.0 2
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 IC50 6.27 6.27 539.0 2
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.12 6.12 751.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 EC50 6.0 6.0 997.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 EC50 4.97 4.97 10700.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 EC50 4.54 4.54 28600.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 3697.0 nM Mus musculus
F 79.0 % Mus musculus
T1/2 2.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 6.0 nM 8.22 Affinity Biochemical interaction: (Radiometric assay and 2323PanQinasetm) EUB000... -
Activin receptor type-1 IC50 = 6.0 nM 8.22 Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP... 39023313
Activin receptor type-1-like IC50 = 13.0 nM 7.89 Affinity Biochemical interaction: (Radiometric assay and 2323PanQinasetm) EUB000... -
Activin receptor type-1-like IC50 = 13.0 nM 7.89 Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP... 39023313
Activin receptor type-1 EC50 = 27.0 nM 7.57 Inhibition of ALK2 NanoLuc fusion construct (unknown origin) incubated for 2 hrs... 39023313
Activin receptor type-1B IC50 = 27.0 nM 7.57 Cellular target engagement assay with: ACVR1B -
Activin receptor type-1-like IC50 = 27.0 nM 7.57 Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB000... -
Bone morphogenetic protein receptor type-1B IC50 = 41.0 nM 7.39 Inhibition of human ALK6 using casein as substrate in presence of [gamma-33P]ATP... 39023313
Bone morphogenetic protein receptor type-1B IC50 = 41.0 nM 7.39 Selectivity interaction (Biochemical assays (Reaction Biology)) EUB0001464a BMPR... -
Activin receptor type-1-like EC50 = 225.0 nM 6.65 Inhibition of ALK1 NanoLuc fusion construct (unknown origin) incubated for 2 hrs... 39023313
Activin receptor type-1 IC50 = 225.0 nM 6.65 Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB000... -
Activin receptor type-1 IC50 = 225.0 nM 6.65 Cellular target engagement assay with: ACVR1 -
Bone morphogenetic protein receptor type-1A IC50 = 425.0 nM 6.37 Selectivity interaction (Biochemical assays (Reaction Biology)) EUB0001464a BMPR... -
Bone morphogenetic protein receptor type-1A IC50 = 425.0 nM 6.37 Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP... 39023313
Bone morphogenetic protein receptor type-1A EC50 = 497.0 nM 6.3 Inhibition of ALK3 NanoLuc fusion construct (unknown origin) incubated for 2 hrs... 39023313
Epithelial discoidin domain-containing receptor 1 IC50 = 501.0 nM 6.3 Selectivity interaction (Biochemical assays (Reaction Biology)) EUB0001464a DDR1 -
Bone morphogenetic protein receptor type-1A IC50 = 497.0 nM 6.3 Selectivity interaction (NanoBRET assay (using HEK293T cells)) EUB0001464a BMPR1... -
Epithelial discoidin domain-containing receptor 1 IC50 = 501.0 nM 6.3 Inhibition of human DDR1 using KKSRGDYMTMQIG as substrate in presence of [gamma-... 39023313
Mitogen-activated protein kinase kinase kinase kinase 5 IC50 = 539.0 nM 6.27 Selectivity interaction (Biochemical assays (Reaction Biology)) EUB0001464a MAP4... -
Mitogen-activated protein kinase kinase kinase kinase 5 IC50 = 539.0 nM 6.27 Inhibition of human KHS using myelin basic protein as substrate in presence of [... 39023313

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 U2OS 304
39023313 10.1021/acs.jmedchem.4c00629 ALK1/2 18
39023313 10.1021/acs.jmedchem.4c00629 ADMET 10
- 10.6019/CHEMBL5303304 HEK-293T 9
- 10.6019/CHEMBL5303304 U2OS 8
- 10.6019/CHEMBL5303304 Fibroblast 7
39023313 10.1021/acs.jmedchem.4c00629 Unchecked 6
- 10.6019/CHEMBL5465560 Bone morphogenetic protein receptor type-1B 3
39023313 10.1021/acs.jmedchem.4c00629 TGF-beta receptor type-1 2
39023313 10.1021/acs.jmedchem.4c00629 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL5465560 Epithelial discoidin domain-containing receptor 1 2
39023313 10.1021/acs.jmedchem.4c00629 Activin receptor type-1-like 2
- 10.6019/CHEMBL5465560 Bone morphogenetic protein receptor type-1A 2
- 10.6019/CHEMBL5465560 TGF-beta receptor type-1 2
39023313 10.1021/acs.jmedchem.4c00629 Activin receptor type-1B 2
39023313 10.1021/acs.jmedchem.4c00629 Bone morphogenetic protein receptor type-1B 2
- 10.6019/CHEMBL5058541 Activin receptor type-1 2
39023313 10.1021/acs.jmedchem.4c00629 Bone morphogenetic protein receptor type-1A 2

Data from ChEMBL 36 via Core Engine