SCHEMBL76004

SCHEMBL76004

O=C(Cc1nc[nH]n1)c1ccc(F)cc1F

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES2 O00748 2/20 0.46
CES1 P23141 2/20 0.46
TDP1 Q9NUW8 3/20 0.43
L3MBTL1 Q9Y468 2/20 0.43
POLB P06746 1/20 0.43
MAPT P10636 1/20 0.43
RAB9A P51151 3/20 0.40
NPC1 O15118 2/20 0.40
TP53 P04637 1/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2C19 P33261 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
ACKR3 P25106 1/20 0.39
ALPL P05186 1/20 0.38
CTSD P07339 1/20 0.37
GUSB P08236 1/20 0.37
KDM4E B2RXH2 1/20 0.37
KCNH2 Q12809 1/20 0.37

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
SCHEMBL7269421 0.80 CES2 (0.50) CES2CES1TDP1L3MBTL1POLB
SCHEMBL10739032 0.73 ALDH1A1 (0.53) TDP1L3MBTL1POLBMAPTRAB9A
SCHEMBL4240902 0.71 AKR1B1 (0.45) CES2CES1RAB9ANPC1TP53
SCHEMBL31711605 0.71 CES2 (0.55) CES2CES1TDP1L3MBTL1POLB
SCHEMBL11015620 0.70 CES2 (0.42) CES2CES1TDP1L3MBTL1POLB
SCHEMBL1515773 0.70 CES2 (0.53) CES2CES1POLBMAPTRAB9A
SCHEMBL8584 0.70 CES2 (0.63) CES2CES1L3MBTL1RAB9AACKR3
SCHEMBL10415018 0.70 MAPT (0.38) L3MBTL1POLBMAPTMEN1KMT2A
SCHEMBL7269432 0.70 IDO1 (0.46) CES2CES1TDP1L3MBTL1POLB
SCHEMBL5325941 0.69 CES2 (0.57) CES2CES1L3MBTL1ACKR3ALPL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180194742-A1 Antifungal Compounds UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION 2018-07-12 US disclosed
EP-2337562-B1 ANTIFUNGAL COMPOUNDS CONTAINING BENZOTHIAZINONE, BENZOXAZINONE OR BENZOXAZOLINONE AND PROCESS THEREOF COUNCIL SCIENT IND RES (IN) 2013-07-24 EP disclosed
EP-2346861-B1 THIOPHENE CONTAINING ANALOGUES OF FLUCONAZOLE AS ANTIFUNGAL AGENTS AND PROCESS THEREOF COUNCIL SCIENT IND RES (IN) 2013-01-23 EP disclosed
US-8236840-B2 Thiopene containing analogues of fluconazole as antifungal agents and process for their preparation COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH (IN) 2012-08-07 US disclosed
US-8129369-B2 Antifungal compounds containing benzothiazinone, benzoxazinone or benzoxazolinone and process thereof Council of Scientific & Industrial Research; (US) 2012-03-06 US disclosed
US-20110183968-A1 ANTIFUNGAL COMPOUNDS CONTAINING BENZOTHIAZINONE, BENZOXAZINONE OR BENZOXAZOLINONE AND PROCESS THEREOF COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH (IN) 2011-07-28 US disclosed
EP-2346861-A2 THIOPHENE CONTAINING ANALOGUES OF FLUCONAZOLE AS ANTIFUNGAL AGENTS AND PROCESS THEREOF Council of Scientific and Industrial Research (IN) 2011-07-27 EP disclosed
EP-2337562-A2 ANTIFUNGAL COMPOUNDS CONTAINING BENZOTHIAZINONE, BENZOXAZINONE OR BENZOXAZOLINONE AND PROCESS THEREOF Council of Scientific & Industrial Research (IN) 2011-06-29 EP disclosed
US-20110144171-A1 THIOPENE CONTAINING ANALOGUES OF FLUCONAZOLE AS ANTIFUNGAL AGENTS AND PROCESS FOR THEIR PREPARATION COUNCIL OF SCIENCE & INDUSTRIAL RESEARCH (IN) 2011-06-16 US disclosed
WO-2010046912-A2 THIOPHENE CONTAINING ANALOGUES OF FLUCONAZOLE AS ANTIFUNGAL AGENTS AND PROCESS THEREOF COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH (IN) 2010-04-29 WO disclosed
WO-2010046931-A2 ANTIFUNGAL COMPOUNDS CONTAINING BENZOTHIAZINONE, BENZOXAZINONE OR BENZOXAZOLINONE AND PROCESS THEREOF COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH (IN) 2010-04-29 WO disclosed
EP-0871625-B1 PREPARATION OF TRIAZOLES BY ORGANOMETALLIC ADDITION TO KETONES AND INTERMEDIATES THEREFOR PFIZER RES ANDDEVELOPMENT COMP (IE) 2003-12-17 EP disclosed
EP-0835252-A1 TRIAZOLE ANTIFUNGAL AGENTS Pfizer Research and Development Company, N.V./S.A. (IE) 1998-04-15 EP disclosed
US-5710280-A Preparation of fluconazole and pharmaceutically acceptable salts thereof DEVELOPMENT CENTER FOR BIOTECHNOLOGY (TW) 1998-01-20 US disclosed
EP-0357241-B1 Triazole antifungal agents PFIZER LTD (GB) 1994-02-16 EP disclosed
EP-0546529-A1 Triazole derivatives and salts thereof, processes for producing the same, and antifungal agent containing the same TOYAMA CHEMICAL CO., LTD. (JP) 1993-06-16 EP disclosed
EP-0122056-A1 Triazole antifungal agents Pfizer Limited (GB) 1984-10-17 EP 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 (3 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-20180194742-A1 Antifungal Compounds ERG28, DPM1, CYP51A1 CES2 1930/4885CES1 2717/4885TDP1 2729/4885
US-20110144171-A1 THIOPENE CONTAINING ANALOGUES OF FLUCONAZOLE AS ANTIFUNGAL AGENTS AND PROCESS FOR THEIR PREPARATION CYP51A1, ERG28, TPMT CES2 2815/4885CES1 1167/4885TDP1 1334/4885
US-20110183968-A1 ANTIFUNGAL COMPOUNDS CONTAINING BENZOTHIAZINONE, BENZOXAZINONE OR BENZOXAZOLINONE AND PROCESS THEREOF CYP51A1, XPO1, XPO5 CES2 3894/4885CES1 1755/4885TDP1 3244/4885

“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.