SCHEMBL4393644

SCHEMBL4393644

COc1cc2c(CCNC(C)=O)c(Br)[nH]c2cc1Br

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 15/20 1.00
MTNR1B P49286 15/20 1.00
NQO2 P16083 3/20 0.54
CYP1A2 P05177 1/20 0.49
CYP3A4 P08684 1/20 0.49
CYP2D6 P10635 1/20 0.49
CYP2C9 P11712 1/20 0.49
TSHR P16473 1/20 0.49
CYP2C19 P33261 1/20 0.49
KDM4E B2RXH2 1/20 0.48
ALDH1A1 P00352 1/20 0.48
POLB P06746 1/20 0.48
HPGD P15428 1/20 0.48
MDM2 Q00987 1/20 0.48
HSD17B10 Q99714 1/20 0.48

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
SCHEMBL26989688 0.89 MTNR1A (0.80) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL7894816 0.89 MTNR1A (0.80) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL7894811 0.83 MTNR1A (0.71) MTNR1AMTNR1BCYP1A2CYP3A4CYP2D6
SCHEMBL1311849 0.81 MTNR1A (1.00) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL7894801 0.79 MTNR1A (0.65) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL1311579 0.78 MTNR1A (0.70) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL7888641 0.77 MTNR1A (0.62) MTNR1AMTNR1BCYP1A2CYP3A4CYP2D6
SCHEMBL1310030 0.77 MTNR1A (0.66) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL2858051 0.77 MTNR1A (0.62) MTNR1AMTNR1BNQO2KDM4EALDH1A1
SCHEMBL31543690 0.76 MTNR1A (0.72) MTNR1AMTNR1BNQO2CYP1A2CYP3A4

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
US-5552428-A ANTIARRHYTHMIA AGENTS FOR CARDIOVASCULAR DISORDERS USING MELATONIN DERIVATIVES INSTITUTO FARMACOLOGICO LOMBARDO-IFLO, S.A.S. (IT) 1996-09-03 US claimed
US-20090005430-A1 Receptor Blocker and Vasodilator Comprising Indole Derivative as Active Ingredient NATIONAL UNIVERSITY CORPORATION KANAZAWA UNIVERSITY (JP) 2009-01-01 US disclosed
US-5763471-A TREATS PSYCHIATARIC AND BRAIN DISORDERS CEMAF (FR) 1998-06-09 US disclosed
EP-0754183-A1 NOVEL SPIRO[INDOLE-PYRROLIDINE] DERIVATIVES AS MELATONINERGIC AGONISTS, METHOD FOR PREPARING SAME AND USE THEREOF AS A DRUG CEMAF (FR) 1997-01-22 EP disclosed
US-5552428-A ANTIARRHYTHMIA AGENTS FOR CARDIOVASCULAR DISORDERS USING MELATONIN DERIVATIVES INSTITUTO FARMACOLOGICO LOMBARDO-IFLO, S.A.S. (IT) 1996-09-03 US disclosed
WO-1995027712-A1 NOVEL SPIRO[INDOLE-PYRROLIDINE] DERIVATIVES AS MELATONINERGIC AGONISTS, METHOD FOR PREPARING SAME AND USE THEREOF AS A DRUG CEMAF (FR) 1995-10-19 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-20090005430-A1 Receptor Blocker and Vasodilator Comprising Indole Derivative as Active Ingredient ADRB2, ADRB1, ADRA2B MTNR1A 261/4885MTNR1B 180/4885NQO2 1905/4885

“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.