SCHEMBL904419

SCHEMBL904419

NCCc1ccc[n+]([O-])c1

nearest known ligand 0.56

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
GPR84 Q9NQS5 19/20 0.56
CYP2A6 P11509 1/20 0.48
HTR2A P28223 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
TAAR1 Q96RJ0 1/20 0.48
LOXL2 Q9Y4K0 1/20 0.48

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
SCHEMBL317676 0.83
SCHEMBL10390039 0.81 GPR84 (0.62) GPR84
Hydrochloric Acid SCHEMBL4093687 0.81 GPR84 (0.49) GPR84LOXL2
Hydrochloric Acid SCHEMBL2123585 0.81 GPR84 (0.49) GPR84LOXL2
SCHEMBL18359061 0.79 GPR84 (0.56) GPR84
SCHEMBL2867974 0.79 GPR84 (0.56) GPR84
SCHEMBL9218264 0.78 GPR84 (0.74) GPR84HTR2A
SCHEMBL12592962 0.77 TAAR1 (0.50) CYP2A6HTR2ASMN1; SMN2TAAR1LOXL2
SCHEMBL9623730 0.76 GPR84 (0.67) GPR84
SCHEMBL9321427 0.76 GPR84 (0.62) GPR84

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2621899-B1 NOVEL METHYLCYCLOHEXANE DERIVATIVES AND USES THEREOF SK BIOPHARMACEUTICALS CO LTD (KR) 2015-10-21 EP disclosed
US-8822463-B2 Methylcyclohexane derivatives and uses thereof SK BIOPHARMACEUTICALS CO., LTD. (KR) 2014-09-02 US disclosed
US-20130217686-A1 NOVEL METHYLCYCLOHEXANE DERIVATIVES AND USES THEREOF SK BIOPHARMACEUTICALS CO., LTD. (KR) 2013-08-22 US disclosed
EP-2621899-A2 NOVEL METHYLCYCLOHEXANE DERIVATIVES AND USES THEREOF SK Biopharmaceuticals Co., Ltd. (KR) 2013-08-07 EP disclosed
WO-2012044046-A2 NOVEL METHYLCYCLOHEXANE DERIVATIVES AND USES THEREOF SK BIOPHARMACEUTICALS CO., LTD. (KR) 2012-04-05 WO disclosed
US-7956060-B2 Pyrimidine derivative compound KYOWA HAKKO KIRIN CO., LTD. (JP) 2011-06-07 US disclosed
US-20090012060-A1 Antitumor Agent KYOWA HAKKO KOGYO CO., LTD. (JP) 2009-01-08 US disclosed
EP-1749827-A1 ANTI-TUMOR AGENT KYOWA HAKKO KOGYO CO., LTD. (JP) 2007-02-07 EP 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-20090012060-A1 Antitumor Agent NR1H3, NR1I3, NR0B1 GPR84 259/4885CYP2A6 1685/4885HTR2A 2628/4885
US-20130217686-A1 NOVEL METHYLCYCLOHEXANE DERIVATIVES AND USES THEREOF OPRK1, OPRM1, OPRL1 GPR84 517/4885CYP2A6 905/4885HTR2A 171/4885

“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.