SCHEMBL441797

SCHEMBL441797

Nc1nc2c(ncn2CCCl)c(=O)[nH]1

nearest known ligand 0.69

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TK1 P04183 2/20 0.69
PNP P00491 7/20 0.65
HPRT1 P00492 6/20 0.63
USP2 O75604 1/20 0.60
TSHR P16473 1/20 0.60
EDNRA P25101 1/20 0.60
HTR2A P28223 1/20 0.60
RECQL P46063 1/20 0.60
BLM P54132 1/20 0.60
HBB P68871 1/20 0.60
HSD17B10 Q99714 1/20 0.60

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
SCHEMBL3793003 0.93 TK1 (0.76) TK1PNPHPRT1
SCHEMBL29286376 0.91 TK1 (0.76) TK1PNPHPRT1USP2TSHR
SCHEMBL9806969 0.87 TK1 (0.71) TK1PNPHPRT1USP2TSHR
SCHEMBL28223283 0.85 TK1 (0.69) TK1PNPHPRT1USP2TSHR
SCHEMBL667796 0.85 TK1 (0.69) TK1PNPHPRT1USP2TSHR
SCHEMBL350397 0.85 TK1 (0.82) TK1PNPHPRT1USP2TSHR
SCHEMBL9960816 0.84 PNP (0.68) TK1PNPHPRT1USP2TSHR
SCHEMBL15743134 0.84 TK1 (0.76) TK1PNPHPRT1USP2TSHR
SCHEMBL18521979 0.83 PNP (0.66) TK1PNPHPRT1USP2TSHR
SCHEMBL3836263 0.83 TK1 (0.92) TK1PNPHPRT1USP2TSHR

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 47 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230045112-A1 DISULFIRAM AND OTHER REDOX-RELATED COMPOSITIONS FOR BRAIN TUMORS TEXAS TECH UNIVERSITY SYSTEM 2023-02-09 US disclosed
US-20200109362-A1 METHODS FOR CELL PROLIFERATION AND TOXICITY TESTING MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2020-04-09 US disclosed
CN-107903267-B Azo aromatic nitrogen mustard-chloroethyl nitrosourea coupled compound, preparation method and application 北京工业大学 2020-02-21 CN disclosed
CN-108484604-B Azo aromatic nitrogen oxide-chloroethyl nitrosourea coupling molecule targeting tumor hypoxia, and preparation method and application thereof 北京工业大学 2020-01-17 CN disclosed
US-20180147178-A1 COMPOSITIONS AND METHODS TO IMPROVE THE THERAPEUTIC BENEFIT OF SUBOPTIMALLY ADMINISTERED CHEMICAL COMPOUNDS INCLUDING SUBSTITUTED HEXITOLS SUCH AS DIANHYDROGALACTITOL AND DIACETYLDIANHYDROGALACTITOL DELMAR PHARMACEUTICALS INC (CA) 2018-05-31 US disclosed
CN-107903267-A A kind of compound and preparation method and application of the coupling of azo aryl nitrogen mustard chlorethylnitrosourea 北京工业大学 2018-04-13 CN disclosed
US-9901563-B2 Compositions to improve the therapeutic benefit of suboptimally administered chemical compounds including substituted hexitols such as dianhydrogalactitol and diacetyldianhydrogalactitol DELMAR PHARMACEUTICALS, INC. (CA) 2018-02-27 US disclosed
CN-107722010-A A kind of hypoxemia activation chlorethylnitrosourea containing nitroimidazole group and its preparation method and application 北京工业大学 2018-02-23 CN disclosed
WO-2017223254-A1 METHODS FOR CELL PROLIFERATION AND TOXICITY TESTING MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2017-12-28 WO disclosed
CN-105503874-B Hypoxemia activates joint chloroethylnitrosoureas compound and preparation method and application 北京工业大学 2017-10-27 CN disclosed
EP-0702683-B1 06-SUBSTITUTED GUANINE DERIVATIVES, A PROCESS FOR THEIR PREPARATION AND THEIR USE IN TREATING TUMOUR CELLS CANCER REC TECH LTD (GB) 2003-09-17 EP disclosed
EP-0910246-A4 USE OF MUTANT ALKYLTRANSFERASES FOR GENE THERAPY TO PROTECT FROM TOXICITY OF THERAPEUTIC ALKYLATING AGENTS PENN STATE RES FOUND (US) 2003-07-02 EP disclosed
US-20020198264-A1 Methoxyamine combinations in the treatment of cancer CASE WESTERN RESERVE UNIVERSITY (US) 2002-12-26 US disclosed
US-6465448-B1 TREATING TUMORS RESISTANT TO TEMOZOLOMIDE ALONE CASE WESTERN RESERVE UNIVERSITY 2002-10-15 US disclosed
WO-2001012199-A2 METHOXYAMINE POTENTIATION OF TEMOZOLOMIDE ANTI-CANCER ACTIVITY CASE WESTERN RESERVE UNIVERSITY (US) 2001-02-22 WO disclosed
WO-1999025386-A1 delta-O6-METHYLGUANINE-DNA METHYLTRANSFERASE GENE TRANSFER FOR O6-BENZYLGUANINE AND (N,N'-BIS(2-CHLOROETHYL)-N-NITROSOUREA) RESISTANCE CASE WESTERN RESERVE UNIVERSITY (US) 1999-05-27 WO disclosed
EP-0910246-A1 USE OF MUTANT ALKYLTRANSFERASES FOR GENE THERAPY TO PROTECT FROM TOXICITY OF THERAPEUTIC ALKYLATING AGENTS THE PENN STATE RESEARCH FOUNDATION (US) 1999-04-28 EP disclosed
WO-1997035477-A1 USE OF MUTANT ALKYLTRANSFERASES FOR GENE THERAPY TO PROTECT FROM TOXICITY OF THERAPEUTIC ALKYLATING AGENTS THE PENN STATE RESEARCH FOUNDATION (US) 1997-10-02 WO disclosed
EP-0702683-A1 06-SUBSTITUTED GUANINE DERIVATIVES, A PROCESS FOR THEIR PREPARATION AND THEIR USE IN TREATING TUMOUR CELLS CANCER RESEARCH CAMPAIGN TECHNOLOGY LIMITED (GB) 1996-03-27 EP disclosed
WO-1994029312-A1 O6-SUBSTITUTED GUANINE DERIVATIVES, A PROCESS FOR THEIR PREPARATION AND THEIR USE IN TREATING TUMOUR CELLS CANCER RESEARCH CAMPAIGN TECHNOLOGY LIMITED (GB) 1994-12-22 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 (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-20230045112-A1 DISULFIRAM AND OTHER REDOX-RELATED COMPOSITIONS FOR BRAIN TUMORS MGMT, SHMT2, SHMT1 TK1 504/4885PNP 1267/4885HPRT1 410/4885
US-20180147178-A1 COMPOSITIONS AND METHODS TO IMPROVE THE THERAPEUTIC BENEFIT OF SUBOPTIMALLY ADMINISTERED CHEMICAL COMPOUNDS INCLUDING SUBSTITUTED HEXITOLS SUCH AS DIANHYDROGALACTITOL AND DIACETYLDIANHYDROGALACTITOL DDOST, DAD1, B3GAT3 TK1 1394/4885PNP 1702/4885HPRT1 556/4885

“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.