SCHEMBL13698781

SCHEMBL13698781

COc1cc(C(C)(C)C)ccc1OC(F)(F)F

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
CA9 Q16790 1/20 0.42
ALDH1A1 P00352 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
CYP1A2 P05177 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
KMT2A Q03164 3/20 0.38
MEN1 O00255 2/20 0.38
CASP1 P29466 1/20 0.37
HSD17B10 Q99714 1/20 0.37
ALOX15 P16050 1/20 0.37
MAPK1 P28482 1/20 0.37
METAP2 P50579 1/20 0.37
TRPV1 Q8NER1 1/20 0.37

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
SCHEMBL12828080 0.93 CA1 (0.42) CA1CA2CA9ALDH1A1SMN1; SMN2
SCHEMBL179467 0.84 CA2 (0.50) CA1CA2CA9ALDH1A1SMN1; SMN2
SCHEMBL29436012 0.84 CA2 (0.50) CA1CA2CA9ALDH1A1SMN1; SMN2
SCHEMBL13918953 0.81 KDM4E (0.49) CA1CA2CA9ALDH1A1SMN1; SMN2
SCHEMBL12390582 0.79 PDE2A (0.51) CA1CA2CA9ALDH1A1HSD17B10
SCHEMBL25530871 0.79 CA1 (0.40) CA1CA2CA9ALDH1A1CYP2C19
SCHEMBL15803005 0.79 KDM4E (0.40) CA1CA2CA9ALDH1A1SMN1; SMN2
SCHEMBL10064792 0.79 PDE2A (0.41) CA1CA2CA9ALDH1A1HSD17B10
SCHEMBL10064802 0.78 NOTUM (0.41) CA1CA2CA9ALDH1A1SMN1; SMN2
SCHEMBL12828082 0.78 ALDH1A1 (0.43) CA1CA2CA9ALDH1A1SMN1; SMN2

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10689381-B2 Vinblastine 20″ amides: synthetic analogs that maintain or improve potency and simultaneously overcome Pgp-derived efflux and resistance THE SCRIPPS RESEARCH INSTITUTE (US) 2020-06-23 US disclosed
US-20190119277-A1 VINBLASTINE 20' AMIDES: SYNTHETIC ANALOGS THAT MAINTAIN OR IMPROVE POTENCY AND SIMULTANEOUSLY OVERCOME Pgp-DERIVED EFFLUX AND RESISTANCE THE SCRIPPS RESEARCH INSTITUTE 2019-04-25 US disclosed
US-20090227599-A1 SULFONYL-SUBSTITUTED BICYCLIC COMPOUNDS AS MODULATORS OF PPAR KALYPSYS, INC. (US) 2009-09-10 US 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 (3 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-10689381-B2 Vinblastine 20″ amides: synthetic analogs that maintain or improve potency and simultaneously overcome Pgp-derived efflux and resistance ABCG2, ABCC1, GLS CA1 1108/4885CA2 1141/4885CA9 685/4885
US-20090227599-A1 SULFONYL-SUBSTITUTED BICYCLIC COMPOUNDS AS MODULATORS OF PPAR PPARG, PPARA, PPARD CA1 4311/4885CA2 3525/4885CA9 4390/4885
US-20190119277-A1 VINBLASTINE 20' AMIDES: SYNTHETIC ANALOGS THAT MAINTAIN OR IMPROVE POTENCY AND SIMULTANEOUSLY OVERCOME Pgp-DERIVED EFFLUX AND RESISTANCE ABCG2, ABCC1, GLS CA1 1128/4885CA2 1178/4885CA9 729/4885

“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.