SCHEMBL5041752

SCHEMBL5041752

NCCc1cc(Br)ccc1F

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 5/20 0.50
HTR2A P28223 4/20 0.49
TRPM8 Q7Z2W7 2/20 0.49
DPP4 P27487 1/20 0.42
MEN1 O00255 2/20 0.40
RAD52 P43351 2/20 0.40
RECQL P46063 2/20 0.40
KMT2A Q03164 2/20 0.40
TDP1 Q9NUW8 2/20 0.40
GAPDH P04406 1/20 0.40
THRB P10828 1/20 0.40
APEX1 P27695 1/20 0.40
BLM P54132 1/20 0.40
KDM4E B2RXH2 1/20 0.39
MAPT P10636 1/20 0.39
ALOX15 P16050 1/20 0.39
MAPK1 P28482 1/20 0.39
HSD17B10 Q99714 1/20 0.39
AGO2 Q9UKV8 1/20 0.39
CHEK1 O14757 1/20 0.39

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
Hydrochloric Acid SCHEMBL15056864 0.98 TAAR1 (0.48) TAAR1HTR2ATRPM8DPP4MEN1
SCHEMBL1106603 0.84 CCR5 (0.45) TAAR1HTR2ATRPM8DPP4DGAT1
SCHEMBL1819663 0.83 TAAR1 (0.50) TAAR1HTR2ATRPM8MEN1RAD52
Hydrochloric Acid SCHEMBL352585 0.83 CCR5 (0.44) TAAR1HTR2ATRPM8DPP4DGAT1
SCHEMBL15554512 0.83 DPP4 (0.39) TAAR1HTR2ATRPM8DPP4DGAT1
SCHEMBL1599834 0.81 USP28 (0.39) DPP4MEN1KMT2AMAPK1HSD17B10
SCHEMBL31555026 0.81 DPP4 (0.38) DPP4MEN1KMT2ADGAT1POLB
Hydrochloric Acid SCHEMBL12476650 0.81 TAAR1 (0.48) TAAR1HTR2ATRPM8MEN1RAD52
SCHEMBL26389815 0.81 DPP4 (0.38) TAAR1HTR2ATRPM8DPP4MEN1
SCHEMBL2015922 0.78 HTR2A (0.49) TAAR1HTR2ATRPM8MEN1RAD52

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9255090-B2 Heterocyclyl derivatives and their use as prostaglandin D2 receptor modulators ACTELION PHARMACEUTICALS LTD. (CH) 2016-02-09 US disclosed
US-20150252036-A1 Heterocyclyl Derivatives and their use as Prostaglandin D2 Receptor Modulators IDORSIA PHARMACEUTICALS LTD (CH) 2015-09-10 US disclosed
US-7329668-B2 Pyrazolopurine-based tricyclic compounds and pharmaceutical compositions comprising same BRISTOL-MYERS SQUIBB COMPANY (US) 2008-02-12 US disclosed
US-7329668-B2 Pyrazolopurine-based tricyclic compounds and pharmaceutical compositions comprising same BRISTOL-MYERS SQUIBB COMPANY (US) 2008-02-12 US disclosed
US-7329668-B2 Pyrazolopurine-based tricyclic compounds and pharmaceutical compositions comprising same BRISTOL-MYERS SQUIBB COMPANY (US) 2008-02-12 US disclosed
EP-1112998-B1 AMINE DERIVATIVES POLA CHEM IND INC (JP) 2004-12-08 EP disclosed
US-20040204432-A1 Pyrazolopurine-based tricyclic compounds and pharmaceutical compositions comprising same BRISTOL-MYERS SQUIBB COMPANY 2004-10-14 US disclosed
WO-2004075846-A2 PYRAZOLOPURINE-BASED TRICYCLIC COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS COMPRISING SAME BRISTOL-MYERS SQUIBB COMPANY (US) 2004-09-10 WO disclosed
US-6586633-B1 Antifungal agents POLA CHEMICAL INDUSTRIES, INC. (JP) 2003-07-01 US disclosed
EP-1112998-A1 AMINE DERIVATIVES POLA CHEMICAL INDUSTRIES, INC. (JP) 2001-07-04 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-20150252036-A1 Heterocyclyl Derivatives and their use as Prostaglandin D2 Receptor Modulators PTGDR, PTGER1, PTGDR2 TAAR1 401/4885HTR2A 265/4885TRPM8 582/4885
US-20040204432-A1 Pyrazolopurine-based tricyclic compounds and pharmaceutical compositions comprising same TPMT, HPRT1, TYMP TAAR1 2530/4885HTR2A 2764/4885TRPM8 2734/4885

“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.