SCHEMBL21201892

SCHEMBL21201892

CC1(C)COc2cc(C(=O)O)cnc2N1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALK Q9UM73 7/20 0.36
ALDH1A1 P00352 2/20 0.34
MAPK1 P28482 1/20 0.34
RARA P10276 2/20 0.34
RARB P10826 2/20 0.34
RARG P13631 2/20 0.34
RXRA P19793 1/20 0.34
RXRB P28702 1/20 0.34
PPARG P37231 1/20 0.34
RXRG P48443 1/20 0.34
HCAR3 P49019 1/20 0.33
PDE10A Q9Y233 1/20 0.33
NNMT P40261 2/20 0.33
MGAM O43451 1/20 0.33
HCAR2 Q8TDS4 1/20 0.33
KDM4E B2RXH2 1/20 0.33
ALOX15 P16050 1/20 0.33
HSD17B10 Q99714 1/20 0.33
POLB P06746 1/20 0.31
SRD5A2 P31213 1/20 0.31

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
SCHEMBL21201856 0.83 ALK (0.35) ALKALDH1A1MAPK1RARARARB
SCHEMBL21201881 0.83 ALK (0.35) ALKALDH1A1MAPK1HCAR3NNMT
SCHEMBL21201891 0.79 MEN1 (0.37) ALKALDH1A1MAPK1PDE10AKDM4E
SCHEMBL20797596 0.76 PDE10A (0.35) ALKPDE10A
SCHEMBL21783039 0.75 NNMT (0.42) ALDH1A1MAPK1RARARARBRARG
SCHEMBL30445352 0.75 RARB (0.41) ALDH1A1MAPK1RARARARBRARG
SCHEMBL26152006 0.75 RARB (0.41) ALDH1A1MAPK1RARARARBRARG
SCHEMBL21772931 0.75 NNMT (0.38) ALDH1A1RARARARBRARGRXRA
SCHEMBL22225990 0.74 KDM4E (0.36) ALDH1A1RARARARBRARGRXRA
SCHEMBL21783035 0.73 NNMT (0.45) ALDH1A1RARARARBRARGRXRA

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-20190263828-A1 HETEROAROMATIC COMPOUNDS AS VANIN INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2019-08-29 US disclosed
US-10364255-B2 Heteroaromatic compounds as Vanin inhibitors BOEHRINGER INGLEHEIM INTERNATIONAL GMBH (DE) 2019-07-30 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 (2 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-20190263828-A1 HETEROAROMATIC COMPOUNDS AS VANIN INHIBITORS VHL, FANCI, UGT2B7 ALK 1257/4885ALDH1A1 583/4885MAPK1 2518/4885
US-10364255-B2 Heteroaromatic compounds as Vanin inhibitors VHL, FANCI, UGT2B7 ALK 1257/4885ALDH1A1 583/4885MAPK1 2518/4885

“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.