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Compound Detail

CHEMBL1627468

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C[C@]12CC[C@@H]3c4cc(Br)c(O)c(Br)c4CC[C@H]3[C@@H]1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1627468
Phase Preclinical
Structure Type MOL
InChI Key UTXNYGUZJLLOSP-ZICKVNAASA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

430.2
MW (Da)
5.13
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H22Br2O2
MW 430.18
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.83

Literature References

PubMed DOI Target Context # Activities
9240348 10.1021/jm9700833 HCT-116 1
9240348 10.1021/jm9700833 SF-539 1
9240348 10.1021/jm9700833 UACC-62 1
9240348 10.1021/jm9700833 OVCAR-3 1
9240348 10.1021/jm9700833 SN12C 1
9240348 10.1021/jm9700833 DU-145 1
9240348 10.1021/jm9700833 MDA-MB-435 1
9240348 10.1021/jm9700833 Panel (Carcinoma cell lines) 1
9240348 10.1021/jm9700833 Tubulin 1
27687674 10.1016/j.bmcl.2016.09.046 Cytochrome P450 1B1 1

Data from ChEMBL 36 via Core Engine