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Compound Detail

CHEMBL140979

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CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140979
Phase Preclinical
Structure Type MOL
InChI Key VTGBZWHPJFMTKS-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
5.52
ALogP
4
HBA
2
HBD
77.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N3O2
MW 411.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.38

Activity Summary

Ki 8 meas. best 8.09
IC50 4 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 Ki 8.09 8.09 8.2 2
Nociceptin receptor
CHEMBL2014
 IC50 7.52 7.52 30.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.99 6.99 102.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 5.98 5.98 1057.0 2
Mu-type opioid receptor
CHEMBL233
 IC50 5.82 5.82 1507.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.46 5.46 3486.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.12 5.12 7512.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.06 5.06 8647.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor Ki = 8.2 nM 8.09 Binding affinity for opioid receptor like type, human Opioid receptor like 1 exp... 12431062
Nociceptin receptor Ki = 8.2 nM 8.09 Ability to displace [3H]nociceptin ( 0.5 nM ) binding from Opioid receptor like ... 11101358
Nociceptin receptor IC50 = 30.0 nM 7.52 Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in huma... 21330016
Mu-type opioid receptor Ki = 102.0 nM 6.99 Binding affinity for opioid receptor type, human Opioid receptor mu 1 expressed ... 12431062
Mu-type opioid receptor Ki = 102.9 nM 6.99 Inhibition of [3H]diprenorphine (0.33 nM) binding from human Opioid receptor mu ... 11101358
Kappa-type opioid receptor Ki = 1057.0 nM 5.98 Binding affinity for opioid receptor type, human Opioid receptor kappa 1 express... 12431062
Kappa-type opioid receptor Ki = 1057.5 nM 5.98 Inhibition of [3H]naltrindole (0.55 nM) binding from human Opioid receptor kappa... 11101358
Mu-type opioid receptor IC50 = 1507.0 nM 5.82 Displacement of [3H]-naltrindole from human mu opioid receptor expressed in CHO ... 21330016
Histone deacetylase 6 IC50 = 3486.0 nM 5.46 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Kappa-type opioid receptor IC50 = 7512.0 nM 5.12 Displacement of [3H]-naltrindole from human kappa opioid receptor expressed in h... 21330016
Delta-type opioid receptor Ki = 8647.0 nM 5.06 Binding affinity for opioid receptor type, human Opioid receptor delta 1 express... 12431062
Delta-type opioid receptor Ki = 8647.2 nM 5.06 Inhibition of [3H]naltrindole (0.55 nM) binding from human Opioid receptor delta... 11101358

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
21330016 10.1016/j.ejmech.2011.01.040 Nociceptin receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
21330016 10.1016/j.ejmech.2011.01.040 Unchecked 2
11101358 10.1021/jm0002073 Mu-type opioid receptor 1
11101358 10.1021/jm0002073 Kappa-type opioid receptor 1
11101358 10.1021/jm0002073 Delta-type opioid receptor 1
19537798 10.1021/jm900581g Canis familiaris 1
12431062 10.1021/jm020078l Kappa-type opioid receptor 1
21330016 10.1016/j.ejmech.2011.01.040 Delta-type opioid receptor 1
21330016 10.1016/j.ejmech.2011.01.040 Kappa-type opioid receptor 1
21330016 10.1016/j.ejmech.2011.01.040 Mu-type opioid receptor 1
11101358 10.1021/jm0002073 Nociceptin receptor 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
12431062 10.1021/jm020078l Nociceptin receptor 1
12431062 10.1021/jm020078l Delta-type opioid receptor 1
12431062 10.1021/jm020078l Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine