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Compound Detail

CHEMBL2359602

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C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2359602
Phase Preclinical
Structure Type MOL
InChI Key IFYWTLQMNWNCFH-WCZJQEMASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
3.12
ALogP
2
HBA
2
HBD
57.5
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 C18H20O3
MW 284.36
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 2.34

Activity Summary

Kd 2 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor NF-kappa-B p105 subunit
CHEMBL3251
 Kd 7.12 7.12 76.0 1
Transcription factor p65
CHEMBL5533
 Kd 5.2 5.2 6340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear factor NF-kappa-B p105 subunit Kd = 76.0 nM 7.12 Binding affinity to NF-kappaB p50 (unknown origin) by SPR analysis 33062173
Transcription factor p65 Kd = 6340.0 nM 5.2 Binding affinity to NF-kappaB RelA (unknown origin) by SPR analysis 33062173

Literature References

PubMed DOI Target Context # Activities
33062173 10.1021/acsmedchemlett.9b00613 Unchecked 5
33062173 10.1021/acsmedchemlett.9b00613 CA46 1
33062173 10.1021/acsmedchemlett.9b00613 HEK-293T 1
33062173 10.1021/acsmedchemlett.9b00613 Hs-578T 1
33062173 10.1021/acsmedchemlett.9b00613 PSN1 1
33062173 10.1021/acsmedchemlett.9b00613 HCC1599 1
33062173 10.1021/acsmedchemlett.9b00613 RCK8 1
33062173 10.1021/acsmedchemlett.9b00613 SUD4 1
33062173 10.1021/acsmedchemlett.9b00613 NCI-H446 1
33062173 10.1021/acsmedchemlett.9b00613 Transcription factor p65 1
33062173 10.1021/acsmedchemlett.9b00613 Nuclear factor NF-kappa-B p105 subunit 1

Data from ChEMBL 36 via Core Engine