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Compound Detail

CHEMBL4459692

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Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459692
Phase Preclinical
Structure Type MOL
InChI Key AVCXUODHLRZJJP-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
9
PK Parameters
16
Publications
0
Known Names

Molecular Properties

334.3
MW (Da)
4.46
ALogP
5
HBA
1
HBD
89.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N2O4
MW 334.33
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.88

Activity Summary

EC50 7 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor beta
CHEMBL3266
 EC50 8.72 8.72 1.9 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 8.71 8.7 1.9 2
Retinoic acid receptor gamma
CHEMBL2003
 EC50 7.96 7.96 11.0 1
Retinoic acid receptor gamma
CHEMBL4177
 EC50 7.89 7.89 13.0 1
Retinoic acid receptor alpha
CHEMBL2055
 EC50 7.58 7.58 26.0 1
Retinoic acid receptor alpha
CHEMBL2792
 EC50 7.58 7.58 26.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.0 uL/min Homo sapiens
CL 0.06167 mL.min-1.kg-1 Rattus norvegicus
CL 0.01833 mL.min-1.kg-1 Canis lupus familiaris
F 40.0 % Rattus norvegicus
F 40.0 % Canis lupus familiaris
T1/2 1.4 hr Rattus norvegicus
T1/2 2.5 hr Canis lupus familiaris
Tmax 1.7 hr Rattus norvegicus
Tmax 1.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor beta EC50 = 1.9 nM 8.72 Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 2... 30792038
Retinoic acid receptor beta EC50 = 1.94 nM 8.71 Transactivation assays: Transcriptional transactivation assays were performed wi... -
Retinoic acid receptor beta EC50 = 2.05 nM 8.69 Transactivation of GAL4 DBD-fused human RARbeta-LBD expressed in HEK293 cells by... 30792038
Retinoic acid receptor gamma EC50 = 11.0 nM 7.96 Transactivation assays: Transcriptional transactivation assays were performed wi... -
Retinoic acid receptor gamma EC50 = 13.0 nM 7.89 Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after ... 30792038
Retinoic acid receptor alpha EC50 = 26.0 nM 7.58 Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after ... 30792038
Retinoic acid receptor alpha EC50 = 26.0 nM 7.58 Transactivation assays: Transcriptional transactivation assays were performed wi... -

Literature References

PubMed DOI Target Context # Activities
30792038 10.1016/j.bmcl.2019.02.011 ADMET 23
30792038 10.1016/j.bmcl.2019.02.011 Unchecked 5
30792038 10.1016/j.bmcl.2019.02.011 Salmonella typhimurium 3
30792038 10.1016/j.bmcl.2019.02.011 Retinoic acid receptor beta 2
30792038 10.1016/j.bmcl.2019.02.011 Rattus norvegicus 2
30792038 10.1016/j.bmcl.2019.02.011 CHO-K1 2
30792038 10.1016/j.bmcl.2019.02.011 Retinoic acid receptor alpha 1
30792038 10.1016/j.bmcl.2019.02.011 Retinoic acid receptor gamma 1
30792038 10.1016/j.bmcl.2019.02.011 No relevant target 1
30792038 10.1016/j.bmcl.2019.02.011 Cytochrome P450 1A2 1
30792038 10.1016/j.bmcl.2019.02.011 Cytochrome P450 2C9 1
30792038 10.1016/j.bmcl.2019.02.011 Cytochrome P450 2C19 1
30792038 10.1016/j.bmcl.2019.02.011 Cytochrome P450 2D6 1
30792038 10.1016/j.bmcl.2019.02.011 Cytochrome P450 3A4 1
30792038 10.1016/j.bmcl.2019.02.011 HepG2 1
30792038 10.1016/j.bmcl.2019.02.011 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine