SCHEMBL3533337

SCHEMBL3533337

O=C(NC(Br)Cc1ccccc1)C(F)(F)F

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CPA1 P15085 1/20 0.47
NPSR1 Q6W5P4 1/20 0.45
NPC1 O15118 1/20 0.45
RAB9A P51151 1/20 0.45
CTRB1 P17538 5/20 0.44
CES1 P23141 1/20 0.44
ACE P12821 2/20 0.43
CYP1A2 P05177 1/20 0.43
PPARG P37231 1/20 0.42
CNR2 P34972 1/20 0.42
FPR2 P25090 1/20 0.42
ECE1 P42892 1/20 0.42
EGFR P00533 1/20 0.41
SRC P12931 1/20 0.41

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
SCHEMBL2018410 0.80 NPC1 (0.52) NPC1RAB9ACTRB1CYP1A2
SCHEMBL9569720 0.80 CTRB1 (0.51) CPA1NPSR1NPC1RAB9ACTRB1
SCHEMBL5180357 0.80 NPSR1 (0.69) CPA1NPSR1ACEFPR2ECE1
SCHEMBL4462033 0.80 NPC1 (0.67) NPC1RAB9ACTRB1
SCHEMBL6679690 0.80 NPC1 (0.67) NPC1RAB9ACTRB1
SCHEMBL8420771 0.80 NPC1 (0.67) NPC1RAB9ACTRB1
SCHEMBL8613833 0.80 NPSR1 (0.69) CPA1NPSR1ACEFPR2ECE1
SCHEMBL5180354 0.80 NPSR1 (0.69) CPA1NPSR1ACEFPR2ECE1
Bromide SCHEMBL11341913 0.79 NPC1 (0.50) NPC1RAB9ACTRB1CYP1A2
SCHEMBL11341907 0.79 NPC1 (0.50) NPC1RAB9ACTRB1CYP1A2

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-20220380314-A1 SUBSTITUTED, SATURATED AND UNSATURATED N-HETEROCYCLIC CARBOXAMIDES AND RELATED COMPOUNDS FOR THEIR USE IN THE TREATMENT OF MEDICAL DISORDERS BIAL R&D INVEST S A (PT) 2022-12-01 US disclosed
EP-4031540-A1 SUBSTITUTED, SATURATED AND UNSATURATED N-HETEROCYCLIC CARBOXAMIDES AND RELATED COMPOUNDS FOR THEIR USE IN THE TREATMENT OF MEDICAL DISORDERS Bial-R&D Investments, S.A. (PT) 2022-07-27 EP disclosed
WO-2021055630-A1 SUBSTITUTED, SATURATED AND UNSATURATED N-HETEROCYCLIC CARBOXAMIDES AND RELATED COMPOUNDS FOR THEIR USE IN THE TREATMENT OF MEDICAL DISORDERS BIAL- BIOTECH INVESTMENTS, INC. (US) 2021-03-25 WO disclosed
US-7662811-B2 N-(((5R)-5-((1-methylethyl)amino)-5,6,7,8-tetrahydro-2-naphthalenyl)methyl)-2-((2R)-1-((4-methylphenyl)sulfonyl)-3-oxo-1,2,3,4-tetrahydro-2-pyrazinyl)acetamide; for treatment of pain and diseases, such as inflammation mediated diseases AMGEN INC. (US) 2010-02-16 US disclosed
EP-1817294-A1 1,2,3,4-TETRAHYDROPYRAZIN-2-YL ACETAMIDES AND THEIR USE AS BRADYKININ ANTAGONISTS FOR THE TREATMENT OF INFLAMMATION RELATED DISORDERS Amgen Inc. (US) 2007-08-15 EP disclosed
WO-2006019975-A1 1,2,3,4-TETRAHYDROPYRAZIN-2-YL ACETAMIDES AND THEIR USE AS BRADYKININ ANTAGONISTS FOR THE TREATMENT OF INFLAMMATION RELATED DISORDERS AMGEN INC. (US) 2006-02-23 WO disclosed
US-20060025400-A1 1,2,3,4-Tetrahydropyrazin-2-yl acetamides and methods of use AMGEN INC. 2006-02-02 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-20060025400-A1 1,2,3,4-Tetrahydropyrazin-2-yl acetamides and methods of use AADAC, PTGES2, LTC4S CPA1 922/4885NPSR1 2439/4885NPC1 2278/4885
US-20220380314-A1 SUBSTITUTED, SATURATED AND UNSATURATED N-HETEROCYCLIC CARBOXAMIDES AND RELATED COMPOUNDS FOR THEIR USE IN THE TREATMENT OF MEDICAL DISORDERS GBA1, GBA2, CLN6 CPA1 701/4885NPSR1 1510/4885NPC1 20/4885

“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.