SCHEMBL14358995

SCHEMBL14358995

CCNC(=O)Nc1ccc(CCc2ccc(NC(=O)NCC)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]

nearest known ligand 0.57

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ RAD51 Q06609 2/20 0.57
▸ DHODH Q02127 1/20 0.45
▸ GHSR Q92847 1/20 0.44
▸ IDH1 O75874 1/20 0.41
▸ MMP12 P39900 1/20 0.40
▸ MMP13 P45452 1/20 0.40
▸ MMP2 P08253 1/20 0.40
▸ MMP8 P22894 1/20 0.40
▸ MTNR1B P49286 1/20 0.40
▸ MEN1 O00255 1/20 0.39
▸ OPRM1 P35372 1/20 0.39
▸ OPRD1 P41143 1/20 0.39
▸ KMT2A Q03164 1/20 0.39
▸ SIRT1 Q96EB6 1/20 0.39
▸ PRMT1 Q99873 1/20 0.39
▸ P2RY11 Q96G91 1/20 0.38
▸ HPSE Q9Y251 1/20 0.38
▸ CASR P41180 1/20 0.37
▸ DOT1L Q8TEK3 1/20 0.37
▸ NAMPT P43490 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
SCHEMBL14359001 0.85 ENPP2 (0.46) RAD51DHODHGHSRIDH1MMP12
SCHEMBL14361823 0.83 RAD51 (0.62) RAD51MMP13MMP2MMP8KMT2A
SCHEMBL14358614 0.83 RAD51 (0.56) RAD51GHSRMMP2SIRT1PRMT1
SCHEMBL14358542 0.81 RAD51 (0.60) RAD51MEN1KMT2A
SCHEMBL11592877 0.78 DHODH (0.56) DHODHGHSRMMP2MMP8MTNR1B
SCHEMBL14358661 0.77 RAD51 (0.59) RAD51KMT2A
SCHEMBL15116962 0.77 KDM4E (0.44) DHODHMTNR1BKMT2ACASR
SCHEMBL11596285 0.75 CA12 (0.52) DHODHCASR
SCHEMBL19210838 0.74 RAD51 (0.53) RAD51GHSRKMT2A
SCHEMBL14358809 0.74 RAD51 (0.51) RAD51

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2724156-A1 METHODS AND COMPOSITIONS FOR TREATMENT OF CANCER AND AUTOIMMUNE DISEASE The Jackson Laboratory (US) 2014-04-30 — — EP claimed
US-20130184342-A1 METHODS AND COMPOSITIONS FOR TREATMENT OF CANCER AND AUTOIMMUNE DISEASE THE JACKSON LABORATORY (US) 2013-07-18 — — US claimed
WO-2013003112-A1 METHODS AND COMPOSITIONS FOR TREATMENT OF CANCER AND AUTOIMMUNE DISEASE THE JACKSON LABORATORY (US) 2013-01-03 — — WO claimed
US-10207988-B2 Methods and compositions for treatment of cancer and autoimmune disease THE JACKSON LABORATORY (US) 2019-02-19 — — US disclosed
EP-2724156-B1 METHODS AND COMPOSITIONS FOR TREATMENT OF CANCER AND AUTOIMMUNE DISEASE JACKSON LAB (US) 2017-08-16 — — EP disclosed
EP-2724156-A1 METHODS AND COMPOSITIONS FOR TREATMENT OF CANCER AND AUTOIMMUNE DISEASE The Jackson Laboratory (US) 2014-04-30 — — EP disclosed
US-20130184342-A1 METHODS AND COMPOSITIONS FOR TREATMENT OF CANCER AND AUTOIMMUNE DISEASE THE JACKSON LABORATORY (US) 2013-07-18 — — US disclosed
WO-2013003112-A1 METHODS AND COMPOSITIONS FOR TREATMENT OF CANCER AND AUTOIMMUNE DISEASE THE JACKSON LABORATORY (US) 2013-01-03 — — 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-20130184342-A1 METHODS AND COMPOSITIONS FOR TREATMENT OF CANCER AND AUTOIMMUNE DISEASE BAK1, SSB, MRE11 RAD51 36/4885DHODH 887/4885GHSR 4493/4885
US-10207988-B2 Methods and compositions for treatment of cancer and autoimmune disease BAK1, SSB, MRE11 RAD51 36/4885DHODH 887/4885GHSR 4493/4885

“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.

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