SCHEMBL5414488

SCHEMBL5414488

CCC(C#N)C(=O)C(=O)[O-].[Na+]

nearest known ligand 0.35

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 11)

geneUniProtsupporting neighboursconfidence
CA2 known ✓ P00918 2/20 0.32
CA4 known ✓ P22748 1/20 0.31
CYP3A4 P08684 1/20 0.32
TSHR P16473 1/20 0.32
NFKB1 P19838 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32
FFAR3 O14843 1/20 0.31
HDAC3 O15379 1/20 0.31
HDAC1 Q13547 1/20 0.31
HDAC2 Q92769 1/20 0.31
HDAC8 Q9BY41 1/20 0.31

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
SCHEMBL10591035 0.82
SCHEMBL7659216 0.77
SCHEMBL27612836 0.76 ALOX15 (0.32) CA2
SCHEMBL16534958 0.74
SCHEMBL6594464 0.72
SCHEMBL3314323 0.72
SCHEMBL19420086 0.72
SCHEMBL9497220 0.72
SCHEMBL9494995 0.72
SCHEMBL70684 0.72

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-20240376108-A1 SALT AND CRYSTAL FORM OF PYRAZOLE-CONTAINING POLYCYCLIC DERIVATIVE, AND PREPARATION METHOD THEREFOR AND USE THEREOF JIANGSU HANSOH PHARMACEUTICAL GROUP CO., LTD. (CN) 2024-11-14 US disclosed
EP-4353725-A1 SALT AND CRYSTAL FORM OF PYRAZOLE-CONTAINING POLYCYCLIC DERIVATIVE, AND PREPARATION METHOD THEREFOR AND USE THEREOF Shanghai Hansoh Biomedical Co., Ltd. (CN) 2024-04-17 EP disclosed
US-7300949-B2 Thiazolopyrazoles and methods of their use LEXICON PHARMACEUTICALS, INC. (US) 2007-11-27 US disclosed
EP-1732934-A1 NOVEL THIAZOLOPYRAZOLES AND METHODS OF THEIR USE Lexicon Genetics Incorporated (US) 2006-12-20 EP disclosed
US-20050282874-A1 Novel thiazolopyrazoles and methods of their use OXFORD FINANCE LLC, AS COLLATERAL AGENT 2005-12-22 US disclosed
WO-2005095420-A1 NOVEL THIAZOLOPYRAZOLES AND METHODS OF THEIR USE LEXICON GENETICS, INC (US) 2005-10-13 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-20050282874-A1 Novel thiazolopyrazoles and methods of their use CYP11B2, CYP11B1, TPMT CA2 2027/4885CA4 2308/4885CYP3A4 144/4885
US-20240376108-A1 SALT AND CRYSTAL FORM OF PYRAZOLE-CONTAINING POLYCYCLIC DERIVATIVE, AND PREPARATION METHOD THEREFOR AND USE THEREOF P2RX7, P2RX3, CANX CA2 359/4885CA4 1319/4885CYP3A4 1459/4885

“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.