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Sugi Predict / Compounds / Fulvestrant

Fulvestrant

Fulvestrant

SCHEMBL18919851

C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O

nearest known ligand 0.76

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

ESR1

The experimentally established mechanism targets of Fulvestrant. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ESR1 known ✓ P03372 10/20 0.76
▸ ESRRA P11474 9/20 0.76
▸ ESR2 Q92731 3/20 0.76
▸ CYP3A4 P08684 2/20 0.76
▸ CYP2C19 P33261 2/20 0.76
▸ NR1I2 O75469 1/20 0.76
▸ NR3C1 P04150 1/20 0.76
▸ PGR P06401 1/20 0.76
▸ EPHX2 P34913 1/20 0.76
▸ PPARG P37231 1/20 0.76
▸ NR1H4 Q96RI1 1/20 0.76
▸ SIRT5 Q9NXA8 1/20 0.76
▸ CYP1A2 P05177 1/20 0.76
▸ ALOX15 P16050 1/20 0.76
▸ CYP2C8 P10632 1/20 0.63
▸ CYP2D6 P10635 1/20 0.63
▸ CYP2C9 P11712 1/20 0.63
▸ HDAC3 O15379 2/20 0.61
▸ HDAC6 Q9UBN7 1/20 0.61
▸ ESRRB O95718 8/20 0.54

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
Fulvestrant SCHEMBL789659 1.00 ESR1 (0.76) ESR1ESRRAESR2CYP3A4CYP2C19
Fulvestrant SCHEMBL17275610 1.00 ESR1 (0.76) ESR1ESRRAESR2CYP3A4CYP2C19
Fulvestrant SCHEMBL8210 1.00 ESR1 (0.76) ESR1ESRRAESR2CYP3A4CYP2C19
Fulvestrant SCHEMBL22356606 1.00 ESR1 (0.76) ESR1ESRRAESR2CYP3A4CYP2C19
Fulvestrant SCHEMBL23134939 1.00 ESR1 (0.76) ESR1ESRRAESR2CYP3A4CYP2C19
Fulvestrant SCHEMBL23760281 1.00 ESR1 (0.76) ESR1ESRRAESR2CYP3A4CYP2C19
SCHEMBL24511123 1.00 ESR1 (0.76) ESR1ESRRAESR2CYP3A4CYP2C19
SCHEMBL23963146 1.00 ESR1 (0.76) ESR1ESRRAESR2CYP3A4CYP2C19
Fulvestrant SCHEMBL22667548 1.00 ESR1 (0.76) ESR1ESRRAESR2CYP3A4CYP2C19
Fulvestrant SCHEMBL16582136 1.00 ESR1 (0.76) ESR1ESRRAESR2CYP3A4CYP2C19

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3383391-A1 TREATMENT OF CANCER WITH A PI3K INHIBITOR IN A PATIENT PRESELECTED FOR HAVING A PIK3CA MUTATION IN THE CTDNA Novartis AG (CH) 2018-10-10 — — EP disclosed
WO-2017093905-A1 TREATMENT OF CANCER WITH A PI3K INHIBITOR IN A PATIENT PRESELECTED FOR HAVING A PIK3CA MUTATION IN THE CTDNA NOVARTIS AG (CH) 2017-06-08 — — WO disclosed
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