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Compound Detail

CHEMBL4456123

BI 639667
Phase I
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Phase I
CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456123
Name BI 639667
Phase Phase I
Structure Type MOL
InChI Key PXQATVYJKMMHAU-UHFFFAOYSA-N

Known Names

Bi 639667
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

451.5
MW (Da)
2.78
ALogP
7
HBA
1
HBD
106.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Chemical Probe

Extended Properties

Molecular Formula C22H18FN5O3S
MW 451.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.55

Activity Summary

IC50 10 meas. best 8.74
Ki 3 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 8.74 8.2789 1.8 9
Beta-1 adrenergic receptor
CHEMBL213
 Ki 5.73 5.7233 1880.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.17 4.17 68000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 1.8 nM 8.74 Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adhere... 30595446
C-C chemokine receptor type 1 IC50 = 2.0 nM 8.7 Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of chemot... 30595446
C-C chemokine receptor type 1 IC50 = 2.4 nM 8.62 Chemotaxis -
C-C chemokine receptor type 1 IC50 = 2.4 nM 8.62 Affinity On-target Cellular interaction (Chemotaxis in THP-1 cells) EUB0000352a ... -
C-C chemokine receptor type 1 IC50 = 5.4 nM 8.27 Scintillation Proximity Assay binding -
C-C chemokine receptor type 1 IC50 = 5.4 nM 8.27 Affinity Biochemical interaction (Scintillation Proximity Assay (SPA)) EUB000035... -
C-C chemokine receptor type 1 IC50 = 9.0 nM 8.05 Receptor internalization -
C-C chemokine receptor type 1 IC50 = 24.0 nM 7.62 Ca flux -
C-C chemokine receptor type 1 IC50 = 24.0 nM 7.62 Affinity Phenotypic Cellular interaction (Functional cellular assay (measuring c... -
Beta-1 adrenergic receptor Ki = 1880.0 nM 5.73 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000352a ADRB1 -
Beta-1 adrenergic receptor Ki = 1883.65 nM 5.72 GPCRScan assay: inhibition of Beta1 -
Beta-1 adrenergic receptor Ki = 1905.46 nM 5.72 GPCRScan assay: inhibition of Beta1 -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 68000.0 nM 4.17 Inhibition of human ERG by patch clamp method 30595446

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507278 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507278 Epidermal growth factor receptor 13
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507278 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507278 C-C chemokine receptor type 1 10
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4507278 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4507278 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL5303304 HEK-293T 5
- 10.6019/CHEMBL4507278 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507278 Beta-1 adrenergic receptor 4
- 10.6019/CHEMBL4507278 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507278 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL5303304 Fibroblast 3
- 10.6019/CHEMBL4507278 D(1A) dopamine receptor 2

Data from ChEMBL 36 via Core Engine