SCHEMBL1162246

SCHEMBL1162246

COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
MRGPRX1 Q96LB2 20/20 1.00
HTR2A P28223 4/20 1.00
HTR2B P41595 4/20 1.00
HTR2C P28335 3/20 0.80
DRD2 P14416 1/20 0.58
HTR1D P28221 1/20 0.58
HTR1B P28222 1/20 0.58
ADRA1B P35368 1/20 0.58
DRD3 P35462 1/20 0.58
HTR6 P50406 1/20 0.58

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
SCHEMBL1161850 0.85 MRGPRX1 (1.00) MRGPRX1HTR2AHTR2BHTR2CDRD2
SCHEMBL1162417 0.74 MRGPRX1 (1.00) MRGPRX1HTR2AHTR2BHTR2CDRD2
SCHEMBL27873385 0.61 MKNK1 (0.70)
SCHEMBL21590413 0.61 HTR2A (0.44) MRGPRX1HTR2AHTR2BHTR2C
SCHEMBL30694867 0.61 HTR2A (0.44) MRGPRX1HTR2AHTR2BHTR2C
SCHEMBL24670708 0.61 MEN1 (0.55) MRGPRX1HTR2AHTR2BHTR2C
SCHEMBL18658593 0.61 CHRM3 (0.56) MRGPRX1HTR2AHTR2BHTR2CDRD2
SCHEMBL7445054 0.61 MCHR1 (0.49) MRGPRX1HTR2AHTR2BHTR2C
Hydrochloric Acid SCHEMBL7437697 0.60 MCHR1 (0.48) MRGPRX1HTR2AHTR2BHTR2C
SCHEMBL12875869 0.60 MKNK1 (0.68)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2462435-A2 IDENTIFICATION AND USE OF COMPOUNDS FOR TREATING PERSISTENT PAIN California Institute of Technology (US) 2012-06-13 EP claimed
US-20110150769-A1 IDENTIFICATION AND USE OF COMPOUNDS FOR TREATING PERSISTENT PAIN THE JOHN HOPKINS UNIVERSITY 2011-06-23 US claimed
WO-2011017564-A2 IDENTIFICATION AND USE OF COMPOUNDS FOR TREATING PERSISTENT PAIN CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2011-02-10 WO claimed
EP-2462435-A2 IDENTIFICATION AND USE OF COMPOUNDS FOR TREATING PERSISTENT PAIN California Institute of Technology (US) 2012-06-13 EP disclosed
US-20110150769-A1 IDENTIFICATION AND USE OF COMPOUNDS FOR TREATING PERSISTENT PAIN THE JOHN HOPKINS UNIVERSITY 2011-06-23 US disclosed
WO-2011017564-A2 IDENTIFICATION AND USE OF COMPOUNDS FOR TREATING PERSISTENT PAIN CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2011-02-10 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 (1 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-20110150769-A1 IDENTIFICATION AND USE OF COMPOUNDS FOR TREATING PERSISTENT PAIN MRGPRX1, MRGPRX2, OPRL1 MRGPRX1 1/4885HTR2A 471/4885HTR2B 481/4885

“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.