SCHEMBL18782114

SCHEMBL18782114

C=C(OC)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1

nearest known ligand 0.84

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NR4A1 P22736 8/20 0.84
▸ PTPN1 P18031 1/20 0.84
▸ CASP1 P29466 1/20 0.84
▸ ABHD6 Q9BV23 1/20 0.84
▸ KDM4E B2RXH2 1/20 0.84
▸ TP53 P04637 1/20 0.84
▸ CYP3A4 P08684 1/20 0.84
▸ MAPT P10636 1/20 0.84
▸ HPGD P15428 1/20 0.84
▸ ALOX15 P16050 1/20 0.84
▸ ALOX12 P18054 1/20 0.84
▸ MAPK1 P28482 1/20 0.84
▸ SMN1; SMN2 Q16637 1/20 0.84
▸ TDP1 Q9NUW8 1/20 0.84
▸ HSP90AA1 P07900 1/20 0.77
▸ CCR6 P51684 1/20 0.77
▸ PAX8 Q06710 1/20 0.77
▸ TLR9 Q9NR96 1/20 0.77
▸ TERT O14746 6/20 0.77
▸ HSP90AB1 P08238 5/20 0.73

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
SCHEMBL18782084 0.91 NR4A1 (0.84) NR4A1PTPN1CASP1ABHD6KDM4E
Pristimerin SCHEMBL30271494 0.91 NR4A1 (1.00) NR4A1PTPN1CASP1ABHD6KDM4E
Pristimerin SCHEMBL17328930 0.91 NR4A1 (1.00) NR4A1PTPN1CASP1ABHD6KDM4E
Pristimerin SCHEMBL31238187 0.91 NR4A1 (1.00) NR4A1PTPN1CASP1ABHD6KDM4E
Pristimerin SCHEMBL15020 0.91 NR4A1 (1.00) NR4A1PTPN1CASP1ABHD6KDM4E
SCHEMBL18782352 0.90 HSP90AA1 (0.84) NR4A1PTPN1CASP1ABHD6KDM4E
SCHEMBL18845541 0.90 HSP90AA1 (0.84) NR4A1PTPN1CASP1ABHD6KDM4E
SCHEMBL18782077 0.90 TERT (0.82) NR4A1PTPN1CASP1ABHD6KDM4E
SCHEMBL18781810 0.89 HSP90AA1 (0.80) NR4A1PTPN1CASP1ABHD6KDM4E
SCHEMBL18781794 0.88 NR4A1 (0.84) NR4A1PTPN1CASP1ABHD6KDM4E

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
US-20170128394-A1 TREATMENT OF SUBJECTS WITH MULTIDRUG-RESISTANT CANCER MACAU UNIVERSITY OF SCIENCE AND TECHNOLOGY (CN) 2017-05-11 — — US disclosed
WO-2017070615-A1 ANALOGS OF CELASTROL ERX PHARMACEUTICALS, INC. (US) 2017-04-27 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20170128394-A1 TREATMENT OF SUBJECTS WITH MULTIDRUG-RESISTANT CANCER TP53, ABCB1, ABCC1 NR4A1 2156/4885PTPN1 3956/4885CASP1 746/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.

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