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Compound Detail

CHEMBL4643852

BAY-6672
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Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643852
Name BAY-6672
Phase Preclinical
Structure Type MOL
InChI Key YQOLEILXOBUDMU-KRWDZBQOSA-N
4
Targets
18
Activities
2
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

544.9
MW (Da)
5.94
ALogP
4
HBA
2
HBD
82.5
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C26H27BrClN3O3
MW 544.88
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.88

Activity Summary

IC50 16 meas. best 8.3
Ki 2 meas. best 7.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin F2-alpha receptor
CHEMBL5000
 IC50 8.3 7.99 5.0 3
Prostaglandin F2-alpha receptor
CHEMBL1987
 IC50 7.96 7.7589 11.0 9
Prostaglandin F2-alpha receptor
CHEMBL4680028
 IC50 7.96 7.62 11.0 2
Prostaglandin F2-alpha receptor
CHEMBL1987
 Ki 7.83 7.815 14.8 2
Thromboxane A2 receptor
CHEMBL2069
 IC50 5.66 5.66 2200.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 11.67 mL.min-1.kg-1 Rattus norvegicus
CL 18.33 mL.min-1.kg-1 Mus musculus
CL 11.67 mL.min-1.kg-1 Rattus norvegicus
CL 13.33 mL.min-1.kg-1 Canis lupus familiaris
F 91.0 % Rattus norvegicus
F 100.0 % Rattus norvegicus
F 94.0 % Mus musculus
F 91.0 % Rattus norvegicus
F 45.0 % Canis lupus familiaris
Fu 0.01 - Homo sapiens
Fu 0.01 - Canis lupus familiaris
Fu 0.01 - Rattus norvegicus
T1/2 3.4 hr Mus musculus
T1/2 3.8 hr Rattus norvegicus
T1/2 14.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin F2-alpha receptor IC50 = 5.0 nM 8.3 Bayer inhouse assay (mouse) -
Prostaglandin F2-alpha receptor IC50 = 11.0 nM 7.96 Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inh... 32969660
Prostaglandin F2-alpha receptor IC50 = 11.0 nM 7.96 Antagonist activity at rat FPR stably expressed in CHO cells assessed as inhibit... 32969660
Prostaglandin F2-alpha receptor IC50 = 11.0 nM 7.96 Bayer inhouse assay (human) -
Prostaglandin F2-alpha receptor IC50 = 11.0 nM 7.96 Bayer inhouse assay (rat) -
Prostaglandin F2-alpha receptor IC50 = 12.0 nM 7.92 Antagonist activity at FPR in mouse NIH3T3 cells assessed as inhibition of PGF2a... 32969660
Prostaglandin F2-alpha receptor IC50 = 12.0 nM 7.92 Functional cellular assay: cytokine-induced neutrophil-attracting chemokine (KC)... -
Prostaglandin F2-alpha receptor Ki = 14.8 nM 7.83 Prostanoid FP Eurofins-Panlabs radioligand binding assay -
Prostaglandin F2-alpha receptor Ki = 16.0 nM 7.8 Displacement of [3H]PGF2alpha from full-length recombinant human FP receptor exp... 32969660
Prostaglandin F2-alpha receptor IC50 = 18.0 nM 7.75 Functional cellular assay: MCP-1 inhibition -
Prostaglandin F2-alpha receptor IC50 = 18.0 nM 7.75 Antagonist activity at FPR in mouse NIH3T3 cells assessed as inhibition of PGF2a... 32969660
Prostaglandin F2-alpha receptor IC50 = 21.0 nM 7.68 Prostanoid FP Eurofins-Panlabs radioligand binding assay -
Prostaglandin F2-alpha receptor IC50 = 22.0 nM 7.66 Displacement of [3H]PGF2alpha from full-length recombinant human FP receptor exp... 32969660
Prostaglandin F2-alpha receptor IC50 = 22.0 nM 7.66 Panlabs binding assay -
Prostaglandin F2-alpha receptor IC50 = 52.0 nM 7.28 Antagonist activity at FPR in Wistar rat assessed as inhibition of PGF2alpha-ind... 32969660
Prostaglandin F2-alpha receptor IC50 = 52.0 nM 7.28 Wistar rat tissue assay of PGF2alpha-induced contraction of (nonpregnant) uterus... -
Thromboxane A2 receptor IC50 = 2200.0 nM 5.66 Antagonist activity at recombinant full-length human TP receptor expressed in HE... 32969660
Thromboxane A2 receptor IC50 = 2210.0 nM 5.66 Eurofins-Panlabs cell assay (ID:338490) -

Literature References

PubMed DOI Target Context # Activities
32969660 10.1021/acs.jmedchem.0c00834 ADMET 30
- 10.6019/CHEMBL4630901 Prostaglandin F2-alpha receptor 14
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4630901 Unchecked 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
32969660 10.1021/acs.jmedchem.0c00834 Unchecked 10
- 10.6019/CHEMBL5303304 U2OS 10
32969660 10.1021/acs.jmedchem.0c00834 Prostaglandin F2-alpha receptor 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL4630901 Prostacyclin receptor 5
- 10.6019/CHEMBL4630901 Prostaglandin E2 receptor EP1 subtype 5
- 10.6019/CHEMBL4630901 Prostaglandin E2 receptor EP4 subtype 5
- 10.6019/CHEMBL4630901 Prostaglandin E2 receptor EP2 subtype 5
- 10.6019/CHEMBL4630901 Prostaglandin D2 receptor 2 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4630901 Prostaglandin D2 receptor 5
- 10.6019/CHEMBL5303304 Fibroblast 5
- 10.6019/CHEMBL4630901 Prostaglandin E2 receptor EP3 subtype 5
- 10.6019/CHEMBL5303304 HEK-293T 4
32969660 10.1021/acs.jmedchem.0c00834 No relevant target 4

Data from ChEMBL 36 via Core Engine