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Compound Detail

CHEMBL1179605

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CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1179605
Phase Preclinical
Structure Type MOL
InChI Key DIJBBUIOWGGQOP-QGVNFLHTSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

396.6
MW (Da)
4.34
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H32O5S
MW 396.55
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 2.43

Activity Summary

EC50 6 meas. best 4.68
IC50 2 meas.
Ki 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholesterol 24-hydroxylase
CHEMBL4523510
 Ki 5.6 5.6 2500.0 1
Glutamate receptor ionotropic, NMDA 2A
CHEMBL1972
 EC50 4.68 4.575 21000.0 2
Glutamate receptor ionotropic, NMDA 2B
CHEMBL1904
 EC50 4.48 4.34 33000.0 2
Glutamate receptor ionotropic, NMDA 2D
CHEMBL2591
 EC50 4.11 4.11 78000.0 1
Glutamate receptor ionotropic, NMDA 2C
CHEMBL4109
 EC50 4.08 4.08 83000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholesterol 24-hydroxylase Ki = 2500.0 nM 5.6 Inhibition of full-length recombinant human CYP46A1 assessed as cholesterol hydr... -
Glutamate receptor ionotropic, NMDA 2A EC50 = 21000.0 nM 4.68 Positive allosteric modulation of GluN2A receptor (unknown origin) expressed in ... 29446949
Glutamate receptor ionotropic, NMDA 2B EC50 = 33000.0 nM 4.48 Positive allosteric modulation of GluN2B receptor (unknown origin) expressed in ... 29446949
Glutamate receptor ionotropic, NMDA 2A EC50 = 34000.0 nM 4.47 Positive allosteric modulation of EGFP-fused human GluN2A receptor expressed in ... 29446949
Glutamate receptor ionotropic, NMDA 2B EC50 = 63000.0 nM 4.2 Positive allosteric modulation of EGFP-fused human GluN2B receptor expressed in ... 29446949
Glutamate receptor ionotropic, NMDA 2D EC50 = 78000.0 nM 4.11 Positive allosteric modulation of EGFP-fused human GluN2D receptor expressed in ... 29446949
Glutamate receptor ionotropic, NMDA 2C EC50 = 83000.0 nM 4.08 Positive allosteric modulation of EGFP-fused human GluN2C receptor expressed in ... 29446949

Literature References

PubMed DOI Target Context # Activities
29446949 10.1021/acs.jmedchem.7b01640 Glutamate receptor ionotropic, NMDA 2C 2
29446949 10.1021/acs.jmedchem.7b01640 Glutamate receptor ionotropic, NMDA 2D 2
29446949 10.1021/acs.jmedchem.7b01640 Glutamate receptor ionotropic, NMDA 2A 2
29446949 10.1021/acs.jmedchem.7b01640 Glutamate receptor ionotropic, NMDA 2B 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2

Data from ChEMBL 36 via Core Engine