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Compound Detail

CHEMBL3780847

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C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)C(c3cccnc3)=CCC12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780847
Phase Preclinical
Structure Type MOL
InChI Key GZOSMCIZMLWJML-MOZXWMAFSA-N
5
Targets
7
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
5.40
ALogP
2
HBA
1
HBD
33.1
PSA (Ų)
0.69
QED
1
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 C24H31NO
MW 349.52
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.82

Activity Summary

IC50 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3779754
 IC50 8.7 8.61 2.0 2
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 7.68 7.68 21.0 1
Unchecked
CHEMBL612545
 IC50 6.83 6.22 149.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.06 6.06 872.0 1
Steroid 21-hydroxylase
CHEMBL2759
 IC50 5.98 5.98 1050.0 1

Pharmacokinetic Data

Parameter Value Units Species
Tmax 1.0 hr Macaca fascicularis
Tmax 9.5 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 2.0 nM 8.7 Inhibition of CYP17A1 in cynomolgus monkey using [3H]-pregnenolone as substrate ... 26819663
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 3.0 nM 8.52 Inhibition of CYP17A1 in cynomolgus monkey adrenal microsomes using [3H]-pregnen... 26819663
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 21.0 nM 7.68 Inhibition of CYP17A1 in human adrenal microsomes using [3H]-pregnenolone as sub... 26819663
Unchecked IC50 = 149.0 nM 6.83 Inhibition of cynomolgus monkey CYP21A2 using hydroxy progesterone as substrate ... 26819663
Cytochrome P450 11B1, mitochondrial IC50 = 872.0 nM 6.06 Inhibition of CYP11B1 in human H295R cells using deoxycorticosterone as substrat... 26819663
Steroid 21-hydroxylase IC50 = 1050.0 nM 5.98 Inhibition of CYP21A2 in human H295R cells using hydroxy progesterone as substra... 26819663
Unchecked IC50 = 2460.0 nM 5.61 Inhibition of cynomolgus monkey CYP11B1 using hydroxy progesterone as substrate ... 26819663

Literature References

PubMed DOI Target Context # Activities
26819663 10.1021/acsmedchemlett.5b00310 Steroid 17-alpha-hydroxylase/17,20 lyase 6
26819663 10.1021/acsmedchemlett.5b00310 Cynomolgus monkey 4
26819663 10.1021/acsmedchemlett.5b00310 Unchecked 2
26819663 10.1021/acsmedchemlett.5b00310 Steroid 21-hydroxylase 1
26819663 10.1021/acsmedchemlett.5b00310 Cytochrome P450 11B1, mitochondrial 1

Data from ChEMBL 36 via Core Engine