SCHEMBL9316696

SCHEMBL9316696

N=C(N)Nc1ccc(F)cc1F

nearest known ligand 0.60

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.51
CYP2C19 P33261 2/20 0.49
ALDH1A1 P00352 2/20 0.49
NPC1 O15118 2/20 0.49
RAB9A P51151 2/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
CA12 O43570 1/20 0.45
CA1 P00915 1/20 0.45
CA2 P00918 1/20 0.45
CA9 Q16790 1/20 0.45
CYP1A2 P05177 1/20 0.45
CYP3A4 P08684 1/20 0.45
PKM P14618 2/20 0.45
LMNA P02545 1/20 0.45
EGFR P00533 1/20 0.44

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
Nitric Acid SCHEMBL6033841 0.88 HTT (0.49) HTTCYP2C19ALDH1A1NPC1RAB9A
Nitric Acid SCHEMBL6033852 0.88 HTT (0.49) HTTCYP2C19ALDH1A1NPC1RAB9A
SCHEMBL31195423 0.85 HTT (0.46) HTTCYP2C19ALDH1A1NPC1RAB9A
SCHEMBL4098040 0.85 HTT (0.46) HTTCYP2C19ALDH1A1NPC1RAB9A
SCHEMBL11880613 0.84 SMN1; SMN2 (0.44) HTTALDH1A1SMN1; SMN2CA9PKM
Hydrochloric Acid SCHEMBL4476848 0.84 HTT (0.45) HTTCYP2C19ALDH1A1NPC1RAB9A
SCHEMBL11320624 0.83 RAB9A (0.56) HTTCYP2C19ALDH1A1NPC1RAB9A
SCHEMBL4491417 0.81 KMT2A (0.48)
SCHEMBL10310448 0.81 MAP2K2 (0.43) HTTCA1CA2CA9LMNA
SCHEMBL11882695 0.81 MAP2K1 (0.47)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1799684-B1 LACTAM COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS MILLENNIUM PHARM INC (US) 2014-12-03 EP disclosed
US-20120178739-A1 LACTAM COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-12 US disclosed
US-20120178739-A1 LACTAM COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-12 US disclosed
US-20110039820-A1 LACTAM COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-02-17 US disclosed
US-20110039820-A1 LACTAM COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2011-02-17 US disclosed
US-20090105213-A1 Lactam compounds useful as protein kinase inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2009-04-23 US disclosed
US-20090105213-A1 Lactam compounds useful as protein kinase inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2009-04-23 US disclosed
US-7459448-B2 Lactam compounds useful as protein kinase inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2008-12-02 US disclosed
US-7459448-B2 Lactam compounds useful as protein kinase inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2008-12-02 US disclosed
EP-0532642-A4 1994-04-27 EP disclosed
EP-0532642-A1 SUBSTITUTED GUANIDINES HAVING HIGH BINDING TO THE SIGMA RECEPTOR AND THE USE THEREOF STATE OF OREGON, acting through OREGON STATE BOARD OF HIGHER EDUCATION, acting for OREGON HEALTH SC. UNIV. AND UNIV. OF OREGON (US) 1993-03-24 EP disclosed
WO-1991018868-A1 SUBSTITUTED GUANIDINES HAVING HIGH BINDING TO THE SIGMA RECEPTOR AND THE USE THEREOF STATE OF OREGON, acting by and through the OREGON STATE BOARD OF HIGHER EDUCATION, acting for and onbehalf of the OREGON HEALTH SCIENCES UNIVERSITY (US) 1991-12-12 WO disclosed
US-3976643-A FROM AN ANILINE AND CYANAMIDE WILLIAM H. RORER, INC. (US) 1976-08-24 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-20120178739-A1 LACTAM COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS PRKCI, PIK3CA, AKT1 HTT 4451/4885CYP2C19 2758/4885ALDH1A1 4635/4885
US-20090105213-A1 Lactam compounds useful as protein kinase inhibitors PRKCI, PIK3CA, AKT1 HTT 4451/4885CYP2C19 2758/4885ALDH1A1 4635/4885
US-20110039820-A1 LACTAM COMPOUNDS USEFUL AS PROTEIN KINASE INHIBITORS PRKCI, PIK3CA, AKT1 HTT 4451/4885CYP2C19 2758/4885ALDH1A1 4635/4885

“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.