SCHEMBL1998111

SCHEMBL1998111

O=CNCCc1nccs1

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
DRD4 P21917 1/20 0.41
PSMD14 O00487 2/20 0.40
COPS5 Q92905 2/20 0.39
FDPS P14324 1/20 0.39
STAMBP O95630 1/20 0.36
NAMPT P43490 1/20 0.36
CYP2C19 P33261 1/20 0.36
SLC6A3 Q01959 3/20 0.34
CHRM2 P08172 1/20 0.34
CHRM1 P11229 1/20 0.34
CHRM3 P20309 1/20 0.34
TRPM5 Q9NZQ8 1/20 0.33
ACP1 P24666 1/20 0.33
KDM1A O60341 1/20 0.32
MAOB P27338 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
ALDH1A1 P00352 1/20 0.32
PKM P14618 1/20 0.32

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
SCHEMBL2000599 0.89 DRD4 (0.38) DRD4PSMD14COPS5FDPSSTAMBP
SCHEMBL1258299 0.81
SCHEMBL1628173 0.79
Ethyne SCHEMBL1921187 0.78 CYP2C19 (0.42) DRD4PSMD14COPS5FDPSSTAMBP
Bromide SCHEMBL4938367 0.77 FDPS (0.41) DRD4PSMD14COPS5FDPSCYP2C19
SCHEMBL25286708 0.76 FDPS (0.40) DRD4COPS5FDPSCYP2C19SLC6A3
SCHEMBL10293025 0.76 DRD4 (0.40) DRD4PSMD14COPS5FDPSSTAMBP
SCHEMBL8671012 0.75 FDPS (0.47) COPS5FDPSCYP2C19SLC6A3CHRM2
SCHEMBL20691085 0.75
SCHEMBL16869717 0.75

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
US-20120149703-A1 AZA-SUBSTITUTED SPIRO DERIVATIVES JITSUOKA MAKOTO (JP) 2012-06-14 US disclosed
US-8158791-B2 Aza-substituted spiro derivatives MSD K.K. (JP) 2012-04-17 US disclosed
US-7960394-B2 3,8-dimethyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-4(3H)-quinazolinone; 6-chloro-3-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrido[3,4-d]-pyrimidin-4(3H)-one; 2-[4-(1-cyclopentyl-4-piperidinyloxy)phenyl]-3-methylpyrido[2,3-d]-pyrimidin-4(3H)-one; treats metabolic, nervous system, vascular disorders BANYU PHARMACEUTICAL CO., LTD. (JP) 2011-06-14 US disclosed
US-7960402-B2 Trans-5'-(2-fluoroethoxy)-3'-oxo-N-methyl-N-(2-piperidin-1-ylethyl)-spiro[cyclohexane-1,1'-(3'H)-isobenzofuran]-4-carboxamide hydrochloride; histamine H3 receptor antagonist or inverse agonist; metabolic disorders; circulatory diseases; nervous system diseases; psychological disorders; sleep disorders BANYU PHARMACEUTICAL CO., LTD. (JP) 2011-06-14 US disclosed
US-20090258871-A1 Aza-Substituted Spiro Derivatives BANYU PHARMACEUTICAL CO., LTD. (JP) 2009-10-15 US disclosed
EP-1795527-B1 CARBAMOYL-SUBSTITUTED SPIRO DERIVATIVE BANYU PHARMA CO LTD (JP) 2009-04-22 EP disclosed
US-20080275069-A1 Quinazoline Derivative MSD K.K. (JP) 2008-11-06 US disclosed
EP-1953165-A1 AZA-SUBSTITUTED SPIRO DERIVATIVE BANYU PHARMACEUTICAL CO., LTD. (JP) 2008-08-06 EP disclosed
US-20080171753-A1 Carbamoyl-Substituted Spiro Derivative MSD K.K. (JP) 2008-07-17 US disclosed
EP-1795527-A1 CARBAMOYL-SUBSTITUTED SPIRO DERIVATIVE BANYU PHARMACEUTICAL CO., LTD. (JP) 2007-06-13 EP disclosed
EP-1757594-A1 QUINAZOLINE DERIVATIVE BANYU PHARMACEUTICAL CO., LTD. (JP) 2007-02-28 EP disclosed
US-6140338-A FOR TREATING ACUTE INFLAMMATORY DISEASES, CHRONIC INFLAMMATORY DISEASES, ACQUIRED IMMUNE DEFICIENCY SYNDROME, CANCER, ISCHEMIC REFLOW DISORDER AND/OR ARTERIOSCLEROSIS BANYU PHARMACEUTICAL, CO., LTD. (JP) 2000-10-31 US disclosed
EP-0916668-A1 CHEMOKINE RECEPTOR ANTAGONISTS BANYU PHARMACEUTICAL CO., LTD. (JP) 1999-05-19 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 (4 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-20120149703-A1 AZA-SUBSTITUTED SPIRO DERIVATIVES AZI2, NR3C2, DNMT3A DRD4 32/4885PSMD14 4299/4885COPS5 1553/4885
US-20080275069-A1 Quinazoline Derivative HRH3, HRH4, HRH2 DRD4 2059/4885PSMD14 4004/4885COPS5 1301/4885
US-20080171753-A1 Carbamoyl-Substituted Spiro Derivative HRH3, HRH4, HRH2 DRD4 380/4885PSMD14 4117/4885COPS5 1563/4885
US-20090258871-A1 Aza-Substituted Spiro Derivatives AZI2, NR3C2, DNMT3A DRD4 32/4885PSMD14 4299/4885COPS5 1553/4885

“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.