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Compound Detail

CHEMBL2068968

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C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2068968
Phase Preclinical
Structure Type MOL
InChI Key YHPFWEDUGHFFTA-PNERCMSUSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.45
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H32O4
MW 384.52
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 2.65

Activity Summary

IC50 9 meas. best 7.52
Ki 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.52 6.7667 30.0 3
Cytochrome P450 3A4
CHEMBL340
 IC50 7.05 6.43 90.0 2
Cytochrome P450 3A4
CHEMBL340
 Ki 6.6 6.39 250.0 2
Cytochrome P450 3A5
CHEMBL3019
 IC50 5.63 5.445 2340.0 2
Cytochrome P450 3A7
CHEMBL3341582
 IC50 4.96 4.575 10840.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.0 nM 7.52 Time dependent inhibition of human CYP3A in human liver microsomes using midazol... 35094507
Cytochrome P450 3A4 IC50 = 90.0 nM 7.05 Time dependent inhibition of recombinant human CYP3A4 using midazolam as substra... 35094507
Cytochrome P450 3A4 Ki = 250.0 nM 6.6 Inactivation of recombinant human CYP3A4 assessed as inhibition constant using m... 35094507
Unchecked IC50 = 370.0 nM 6.43 Time dependent inhibition of CYP3A in human liver microsomes incubated for 30 mi... 35094507
Unchecked IC50 = 450.0 nM 6.35 Time dependent inhibition of CYP3A in human liver microsomes using midazolam as ... 35094507
Cytochrome P450 3A4 Ki = 660.0 nM 6.18 Inactivation of CYP3A4 in human liver microsomes assessed as inhibition constant... 35094507
Cytochrome P450 3A4 IC50 = 1560.0 nM 5.81 Time dependent inhibition of recombinant human CYP3A4 incubated for 30 mins in p... 35094507
Cytochrome P450 3A5 IC50 = 2340.0 nM 5.63 Time dependent inhibition of recombinant human CYP3A5 using midazolam as substra... 35094507
Cytochrome P450 3A5 IC50 = 5490.0 nM 5.26 Time dependent inhibition of recombinant human CYP3A5 incubated for 30 mins in p... 35094507
Cytochrome P450 3A7 IC50 = 10840.0 nM 4.96 Time dependent inhibition of recombinant human CYP3A7 incubated for 30 mins in p... 35094507
Cytochrome P450 3A7 IC50 = 64780.0 nM 4.19 Time dependent inhibition of recombinant human CYP3A7 using midazolam as substra... 35094507

Literature References

PubMed DOI Target Context # Activities
35094507 10.1021/acs.jmedchem.1c01875 Unchecked 16
35094507 10.1021/acs.jmedchem.1c01875 Cytochrome P450 3A4 14
35094507 10.1021/acs.jmedchem.1c01875 Cytochrome P450 3A5 3
35094507 10.1021/acs.jmedchem.1c01875 Cytochrome P450 3A7 3
12459012 10.1021/jm0202066 Unchecked 2
35094507 10.1021/acs.jmedchem.1c01875 ADMET 1
35094507 10.1021/acs.jmedchem.1c01875 Cytochrome P450 2A6 1
35094507 10.1021/acs.jmedchem.1c01875 Cytochrome P450 2C9 1
35094507 10.1021/acs.jmedchem.1c01875 Cytochrome P450 2D6 1
35094507 10.1021/acs.jmedchem.1c01875 Cytochrome P450 2E1 1

Data from ChEMBL 36 via Core Engine