SCHEMBL16674516

SCHEMBL16674516

CCOc1ccccc1-c1nc2c(C(=O)NC(C)C)cccc2[nH]1

nearest known ligand 0.55

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 4/20 0.55
PDE5A O76074 6/20 0.54
KDM4E B2RXH2 2/20 0.51
MAPT P10636 1/20 0.51
HTT P42858 1/20 0.51
CDK1 P06493 1/20 0.49
RET P07949 1/20 0.49
KDR P35968 1/20 0.49
CBFB Q13951 1/20 0.47
DHODH Q02127 1/20 0.47
PDE4A P27815 2/20 0.46
PDE4B Q07343 2/20 0.46
PDE4C Q08493 2/20 0.46
PDE4D Q08499 2/20 0.46
GUSB P08236 1/20 0.45
PKN1 Q16512 1/20 0.44
PKN2 Q16513 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
SCHEMBL16676652 0.89 PARP1 (0.57) PARP1PDE5AKDM4ECBFBDHODH
SCHEMBL15528896 0.86 PARP1 (0.61) PARP1PDE5AKDM4ECDK1KDR
SCHEMBL15529177 0.77 RXFP1 (0.66)
SCHEMBL19531825 0.75 HCRTR1 (0.69) KDM4EMAPT
SCHEMBL5618837 0.74 DHODH (0.64) PARP1PDE5ACDK1KDRDHODH
SCHEMBL5619518 0.73 DHODH (0.79) PARP1PDE5ADHODHPDE4APDE4B
SCHEMBL23835770 0.73 PARP1 (0.51) PARP1CDK1RETKDRPKN1
SCHEMBL3582877 0.72 PARP1 (0.69) PARP1KDRDHODHPKN2
SCHEMBL12088079 0.71 PDE5A (0.68) PDE5AKDM4EMAPTHTTCDK1
SCHEMBL7164508 0.71 GUSB (0.63) PARP1PDE5AKDM4EGUSB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170144984-A1 MODULATORS OF THE RELAXIN RECEPTOR 1 THE UNITED STATES OF AMERICA AS REPRESENTED BY SECRETARY DEPT OF HEALTH AND HUMAN SERVICE (US) 2017-05-25 US disclosed
US-20170144984-A1 MODULATORS OF THE RELAXIN RECEPTOR 1 THE UNITED STATES OF AMERICA AS REPRESENTED BY SECRETARY DEPT OF HEALTH AND HUMAN SERVICE (US) 2017-05-25 US disclosed
US-9452973-B2 Modulators of the relaxin receptor 1 THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2016-09-27 US disclosed
US-20150119426-A1 MODULATORS OF THE RELAXIN RECEPTOR 1 THE FLORIDA INTERNATIONAL UNIVERSITY BOARD OF TRUSTEES 2015-04-30 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-20150119426-A1 MODULATORS OF THE RELAXIN RECEPTOR 1 RXFP1, RXFP2, RXFP3 PARP1 3304/4885PDE5A 173/4885KDM4E 4395/4885
US-20170144984-A1 MODULATORS OF THE RELAXIN RECEPTOR 1 RXFP1, RXFP2, RXFP3 PARP1 3304/4885PDE5A 173/4885KDM4E 4395/4885

“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.