SCHEMBL4959042

SCHEMBL4959042

OC(CNCc1cccnc1Cl)COCc1ccccc1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 3/20 0.45
CA2 P00918 1/20 0.45
CA7 P43166 1/20 0.45
CA9 Q16790 1/20 0.45
TSHR P16473 1/20 0.42
POLB P06746 1/20 0.41
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
AGER Q15109 1/20 0.40
KMT2A Q03164 1/20 0.40
CASR P41180 1/20 0.39
KDM1A O60341 1/20 0.39
MAOB P27338 1/20 0.39
GAA P10253 1/20 0.39
HTT P42858 1/20 0.39
HTR1A P08908 1/20 0.39
HTR7 P34969 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
SCHEMBL24473808 0.79 CA1 (0.60) CA1CA2CA7CA9TSHR
SCHEMBL17005403 0.79 CA1 (0.60) CA1CA2CA7CA9TSHR
SCHEMBL2810250 0.79 CA1 (0.60) CA1CA2CA7CA9TSHR
SCHEMBL9567084 0.77 ADRB2 (0.49) TSHRCYP1A2CYP3A4CYP2D6KMT2A
SCHEMBL9567153 0.76 CA1 (0.50) CA1CA2CA7CA9TSHR
SCHEMBL18195211 0.75 ALDH1A1 (0.43) CYP1A2CYP2D6CYP2C19KMT2AKDM1A
SCHEMBL18322134 0.75 ALDH1A1 (0.43) CYP1A2CYP2D6CYP2C19KMT2AKDM1A
SCHEMBL18195210 0.75 ALDH1A1 (0.43) CYP1A2CYP2D6CYP2C19KMT2AKDM1A
SCHEMBL30133412 0.74 L3MBTL1 (0.52) TSHRPOLBCYP1A2CYP3A4CYP2C9
SCHEMBL30819084 0.72 CA1 (0.55) CA1CA2CA7CA9TSHR

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-7423048-B2 Compounds for treating fundic disaccomodation JANSSEN PHARMACEUTICA, N.V. (BE) 2008-09-09 US disclosed
US-7081453-B2 Compounds for treating impaired fundic relaxation JANSSEN PHARMACEUTICA N.V. (BE) 2006-07-25 US disclosed
US-20060142318-A1 Compounds for treating fundic disaccomodation VAN EMELEN KRISTOF 2006-06-29 US disclosed
EP-1296987-B1 COMPOUNDS FOR TREATING IMPAIRED FUNDIC RELAXATION JANSSEN PHARMACEUTICA NV (BE) 2005-12-07 EP disclosed
US-20040019051-A1 Compounds for treating impaired fundic relaxation JANSSEN-CILAG S.A. (ES) 2004-01-29 US disclosed
EP-1296987-A1 COMPOUNDS FOR TREATING IMPAIRED FUNDIC RELAXATION JANSSEN PHARMACEUTICA N.V. (BE) 2003-04-02 EP disclosed
WO-2001098306-A1 COMPOUNDS FOR TREATING IMPAIRED FUNDIC RELAXATION JANSSEN PHARMACEUTICA N.V. (BE) 2001-12-27 WO 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-20040019051-A1 Compounds for treating impaired fundic relaxation CNR2, CNR1, CBR1 CA1 485/4885CA2 5/4885CA7 78/4885
US-20060142318-A1 Compounds for treating fundic disaccomodation ALK, ADORA1, CHRM2 CA1 801/4885CA2 10/4885CA7 154/4885

“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.