SCHEMBL1311849

SCHEMBL1311849

COc1ccc2[nH]c(Br)c(CCNC(C)=O)c2c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 16/20 1.00
MTNR1B P49286 16/20 1.00
NQO2 P16083 3/20 0.74
CYP1A2 P05177 2/20 0.74
CYP3A4 P08684 2/20 0.74
CYP2D6 P10635 2/20 0.74
CYP2C9 P11712 2/20 0.74
CYP2C19 P33261 2/20 0.74
TSHR P16473 1/20 0.74
KDM4E B2RXH2 2/20 0.73
ALDH1A1 P00352 2/20 0.73
HPGD P15428 2/20 0.73
HSD17B10 Q99714 2/20 0.73
POLB P06746 1/20 0.73
MDM2 Q00987 1/20 0.73

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
SCHEMBL26989714 0.89 MTNR1A (0.80) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL31543713 0.86 MTNR1A (1.00) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL5439854 0.86 MTNR1A (0.78) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL31530480 0.86 MTNR1A (0.78) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL31530479 0.86 MTNR1A (0.78) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL8946916 0.86 MTNR1A (1.00) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL14175652 0.86 MTNR1A (0.76) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL3221458 0.85 KDM4E (0.84) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
SCHEMBL1774151 0.85 NQO2 (1.00) MTNR1AMTNR1BNQO2CYP1A2CYP3A4
Iodomelatonin SCHEMBL29759473 0.85 MTNR1A (0.76) 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 96 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180296530-A1 METHOD FOR TREATING ATOPIC DERMATITIS CHIANG BOR LUEN (TW) 2018-10-18 US claimed
WO-2017107567-A1 METHOD FOR TREATING ATOPIC DERMATITIS CHIANG BOR-LUEN (CN) 2017-06-29 WO claimed
EP-1476152-A4 USE OF MELATONIN ANALOGUES FOR INDUCTION OF GENERAL ANESTHESIA UNIV IOWA RES FOUND (US) 2007-04-11 EP claimed
EP-1476152-A2 USE OF MELATONIN ANALOGUES FOR INDUCTION OF GENERAL ANESTHESIA University of Iowa Research Foundation (US) 2004-11-17 EP claimed
US-6638966-B2 2-tri-halo-1-methyl-N-acetyl-5-methoxytryptamine and a carrier UNIVERSITY OF IOWA RESEARCH FOUNDATION 2003-10-28 US claimed
WO-2003070177-A2 USE OF MELATONIN ANALOGUES FOR INDUCTION OF GENERAL ANESTHESIA UNIVERSITY OF IOWA RESEARCH FOUNDATION (US) 2003-08-28 WO claimed
US-6403631-B1 ADMINISTERING MELATONIN OR ANALOG TO A HORSE OR SHEEP DURING FOLLICULAR DEVELOPMENT EQUITECH LABORATORIES, INC. 2002-06-11 US claimed
EP-1156802-A1 PHARMACEUTIC, DIETETIC AND COSMETIC COMPOSITIONS BASED ON THIOCTIC ACID AND CYSTEINE Uni-CI S.r.l (IT) 2001-11-28 EP claimed
WO-2000053176-A1 PHARMACEUTIC, DIETETIC AND COSMETIC COMPOSITIONS BASED ON THIOCTIC ACID AND CYSTEINE UNI-CI S.R.L. (IT) 2000-09-14 WO claimed
EP-0641565-B1 Contraceptive and menstrual cycle controlling drug having oncostatic properties I F L O S A S DI GIORGIO E ALD (IT) 2000-03-15 EP claimed
EP-0713701-B1 2-Bromomelatonin in the therapy of sleep disorders FRASCHINI FRANCO (IT) 1999-09-22 EP claimed
EP-0513702-B1 Melatonin derivaties for use in the therapy of sleep disorders and in pre-anaesthetic medication I F L O ISTITUTO FARMACOLOGICO (IT) 1996-09-18 EP claimed
US-5552428-A ANTIARRHYTHMIA AGENTS FOR CARDIOVASCULAR DISORDERS USING MELATONIN DERIVATIVES INSTITUTO FARMACOLOGICO LOMBARDO-IFLO, S.A.S. (IT) 1996-09-03 US claimed
EP-0713701-A1 2-Bromomelatonin in the therapy of sleep disorders Fraschini, Franco (IT) 1996-05-29 EP claimed
EP-0483077-B1 A method for carrying out the synthesis of a contraceptive and menstrual cycle controlling drug having oncostatic, antikinetosic, preventive and therapeutic properties for treatment of mammary tumours and melanomas. I F L O S A S DI GIORGIO E ALD (IT) 1995-12-06 EP claimed
US-5430029-A Pharmaceutical compositions active in the therapy of sleep disorders IFLO-ISTITUTO FARMACOLOGICO LOMBARDO S.A.S. DI GIORGIO E ALD. LAGUZZI (IT) 1995-07-04 US claimed
EP-0641565-A1 Contraceptive and menstrual cycle controlling drug having oncostatic properties I.F.L.O. S.a.s. di Giorgio e Aldo Laguzzi (IT) 1995-03-08 EP claimed
US-5272141-A Contraceptive and menstrual cycle controlling drug having oncostatic therapeutic properties for treatment of mammary tumors and melanomas, and method therefor FRASCHINI FRANCO (IT) 1993-12-21 US claimed
EP-0513702-A2 Melatonin derivaties for use in the therapy of sleep disorders and in pre-anaesthetic medication I.F.L.O. ISTITUTO FARMACOLOGICO LOMBARDO S.A.S. di Giorgio & Aldo Laguzzi & C. (IT) 1992-11-19 EP claimed
EP-0483077-A2 A method for carrying out the synthesis of a contraceptive and menstrual cycle controlling drug having oncostatic, antikinetosic, preventive and therapeutic properties for treatment of mammary tumours and melanomas. I.F.L.O. S.a.s. di Giorgio e Aldo Laguzzi (IT) 1992-04-29 EP claimed

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-20180296530-A1 METHOD FOR TREATING ATOPIC DERMATITIS MTNR1A, MTNR1B, TSLP MTNR1A 1/4885MTNR1B 2/4885NQO2 2094/4885

“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.