SCHEMBL4988075

SCHEMBL4988075

O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ncnc2c1CCN(C(=O)c1ccc(F)c(F)c1)C2

nearest known ligand 0.43

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ABCB11 O95342 1/20 0.43
GRM5 P41594 3/20 0.40
EPHX2 P34913 1/20 0.40
TSHR P16473 1/20 0.39
P2RX7 Q99572 6/20 0.38
GPR55 Q9Y2T6 1/20 0.38
ALDH1A1 P00352 1/20 0.37
ALOX12 P18054 1/20 0.37
POLB P06746 1/20 0.36
NR4A1 P22736 1/20 0.36

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
SCHEMBL4982846 0.91 GRM5 (0.41) ABCB11GRM5EPHX2TSHRP2RX7
SCHEMBL4988493 0.90 NPC1 (0.43) ABCB11EPHX2P2RX7GPR55ALDH1A1
SCHEMBL4984781 0.89 GRM5 (0.44) ABCB11GRM5TSHRP2RX7ALDH1A1
SCHEMBL4983774 0.89 P2RX7 (0.49) ABCB11TSHRP2RX7GPR55ALDH1A1
SCHEMBL13532448 0.89 GRM5 (0.44) GRM5EPHX2TSHRP2RX7
SCHEMBL4988962 0.88 ABCB11 (0.43) ABCB11TSHRP2RX7GPR55ALDH1A1
SCHEMBL4990352 0.88 P2RX7 (0.43) ABCB11GRM5TSHRP2RX7ALDH1A1
SCHEMBL14272284 0.88 TSHR (0.53) GRM5TSHRP2RX7ALDH1A1
SCHEMBL4986710 0.87 ABCB11 (0.42) ABCB11EPHX2TSHRP2RX7GPR55
SCHEMBL4990861 0.87 P2RX7 (0.41) ABCB11EPHX2TSHRP2RX7ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080039478-A1 Bicycloheteroaryl Compounds as P2X7 Modulators and Uses Thereof RENOVIS, INC. 2008-02-14 US claimed
EP-1860942-A2 BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF Renovis, Inc. (US) 2007-12-05 EP claimed
US-7297700-B2 Bicycloheteroaryl compounds as P2X7 modulators and uses thereof RENOVIS, INC. (US) 2007-11-20 US claimed
WO-2006102610-A2 BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF RENOVIS, INC. (US) 2006-09-28 WO claimed
US-20060217448-A1 e.g. 4-benzyl-N-[2-(2-chlorophenyl)ethyl]-4,7,9-triazabicyclo[4.4.0]deca-7,9,11-triene-10-carboxamide; antiinflammatory and analgesic agent; rheumatoid arthritis, osteoarthritis, Parkinson's disease, uveitis, asthma, cardiovascular conditions, myocardial infarction RENOVIS, INC. 2006-09-28 US claimed
US-20080039478-A1 Bicycloheteroaryl Compounds as P2X7 Modulators and Uses Thereof RENOVIS, INC. 2008-02-14 US disclosed
US-20080039478-A1 Bicycloheteroaryl Compounds as P2X7 Modulators and Uses Thereof RENOVIS, INC. 2008-02-14 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-20060217448-A1 e.g. 4-benzyl-N-[2-(2-chlorophenyl)ethyl]-4,7,9-triazabicyclo[4.4.0]deca-7,9,11-triene-10-carboxamide; antiinflammatory and analgesic agent; rheumatoid arthritis, osteoarthritis, Parkinson's disease, uveitis, asthma, cardiovascular conditions, myocardial infarction PARK7, UACA, PTGER4 ABCB11 4125/4885GRM5 1375/4885EPHX2 437/4885
US-20080039478-A1 Bicycloheteroaryl Compounds as P2X7 Modulators and Uses Thereof P2RX7, P2RX3, P2RX2 ABCB11 933/4885GRM5 231/4885EPHX2 569/4885

“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.