SCHEMBL19913396

SCHEMBL19913396

CC(C)c1ccc(C(=O)O)c(N)n1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRP O00591 3/20 0.46
GABRD O14764 3/20 0.46
GABRA1 P14867 3/20 0.46
GABRB1 P18505 3/20 0.46
GABRG2 P18507 3/20 0.46
GABRB3 P28472 3/20 0.46
GABRA5 P31644 3/20 0.46
GABRA3 P34903 3/20 0.46
GABRA2 P47869 3/20 0.46
GABRB2 P47870 3/20 0.46
GABRA4 P48169 3/20 0.46
GABRE P78334 3/20 0.46
GABRA6 Q16445 3/20 0.46
GABRG1 Q8N1C3 3/20 0.46
GABRG3 Q99928 3/20 0.46
GABRQ Q9UN88 3/20 0.46
NAPRT Q6XQN6 1/20 0.43
IKBKE Q14164 6/20 0.42
TBK1 Q9UHD2 6/20 0.42
KDM4E B2RXH2 3/20 0.40

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
SCHEMBL4926459 0.83 GABRP (0.41) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL9690501 0.79 GABRP (0.39) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL19706424 0.79 GABRP (0.56) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL28798115 0.78 RXFP1 (0.39) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL4760100 0.78 SMN1; SMN2 (0.43) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL19913385 0.75 TDP1 (0.62) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL20346107 0.75 KDM4E (0.46) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL18362842 0.75 KDM4E (0.46) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL5712383 0.75 NAPRT (0.47) GABRPGABRDGABRA1GABRB1GABRG2
SCHEMBL167457 0.75 GABRP (0.55) GABRPGABRDGABRA1GABRB1GABRG2

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-20180057505-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY VERTEX PHARMACEUTICALS INCORPORATED 2018-03-01 US disclosed
US-20180057505-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY VERTEX PHARMACEUTICALS INCORPORATED 2018-03-01 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 (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-20180057505-A1 BICYCLIC HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF THE PAR-2 SIGNALING PATHWAY F2RL1, PARP12, TFPI2 GABRP 1967/4885GABRD 3361/4885GABRA1 3611/4885

“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.