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Compound Detail

CHEMBL1934583

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CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1934583
Phase Preclinical
Structure Type MOL
InChI Key MKTMIPAPOLDOQT-QAYSIJLNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
3.20
ALogP
7
HBA
2
HBD
105.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H42O7
MW 502.65
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 3.57

Activity Summary

IC50 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-alpha
CHEMBL3217403
 IC50 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-alpha IC50 = 11300.0 nM 4.95 Inverse agonist activity at RORalpha in mouse NIH3T3 cells incubated for 24 hrs ... 34152143

Literature References

PubMed DOI Target Context # Activities
29043807 10.1021/acs.jnatprod.7b00573 TIG-3 34
34152143 10.1021/acs.jnatprod.0c01276 NIH3T3 8
34152143 10.1021/acs.jnatprod.0c01276 Sarcoma-180 8
34152143 10.1021/acs.jnatprod.0c01276 MEF 4
29043807 10.1021/acs.jnatprod.7b00573 Mitogen-activated protein kinase 1 3
29043807 10.1021/acs.jnatprod.7b00573 Mitogen-activated protein kinase 3 3
29043807 10.1021/acs.jnatprod.7b00573 MAP kinase p38 3
29043807 10.1021/acs.jnatprod.7b00573 WI-38 2
28923386 10.1016/j.ejmech.2017.09.004 Vero 2
28923386 10.1016/j.ejmech.2017.09.004 MCF7 2
28923386 10.1016/j.ejmech.2017.09.004 A549 2
28923386 10.1016/j.ejmech.2017.09.004 HeLa 2
29043807 10.1021/acs.jnatprod.7b00573 RAC-alpha serine/threonine-protein kinase 2
34152143 10.1021/acs.jnatprod.0c01276 Unchecked 2
22098611 10.1021/np200635r NON-PROTEIN TARGET 2
22098611 10.1021/np200635r B16-F10 1
26169123 10.1016/j.bmcl.2015.06.081 ADMET 1
26169123 10.1016/j.bmcl.2015.06.081 NON-PROTEIN TARGET 1
26169123 10.1016/j.bmcl.2015.06.081 DU-145 1
22098611 10.1021/np200635r ADMET 1

Data from ChEMBL 36 via Core Engine