SCHEMBL5089657

SCHEMBL5089657

CC(C)(C)OC(=O)CC(=O)Cc1ccccc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.47
CA1 P00915 1/20 0.47
CA7 P43166 1/20 0.47
CA14 Q9ULX7 1/20 0.47
TSHR P16473 1/20 0.46
ATM Q13315 1/20 0.46
AKT1 P31749 2/20 0.44
ALDH1A1 P00352 2/20 0.44
MAPK1 P28482 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.44
ADRB2 P07550 1/20 0.44
ADRB1 P08588 1/20 0.44
ADRB3 P13945 1/20 0.44
KDM4E B2RXH2 1/20 0.44
LMNA P02545 1/20 0.44
CES2 O00748 1/20 0.44
CES1 P23141 1/20 0.44
AKR1B1 P15121 1/20 0.44
PAM P19021 1/20 0.43
SYK P43405 1/20 0.43

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
SCHEMBL20583636 0.91 LMNA (0.50) TSHRALDH1A1L3MBTL1LMNAMEN1
SCHEMBL9528323 0.86 CA12 (0.47) CA12CA1CA7CA14TSHR
SCHEMBL1346095 0.85 TSHR (0.56) CA12CA1CA7CA14TSHR
SCHEMBL27053828 0.85 HPGD (0.49) ALDH1A1L3MBTL1LMNAMEN1KMT2A
SCHEMBL25354116 0.83 MAPT (0.51) TSHRALDH1A1L3MBTL1LMNAMEN1
SCHEMBL31048202 0.83 L3MBTL1 (0.44) ALDH1A1L3MBTL1KDM4ELMNAMEN1
SCHEMBL7058420 0.83 TDP1 (0.50) CA12CA1CA7CA14ATM
SCHEMBL23043726 0.83 KDM4E (0.49) MAPK1KDM4ELMNAMEN1KMT2A
SCHEMBL28515878 0.82 CES1 (0.47) CA12CA1CA7CA14TSHR
SCHEMBL27520004 0.82 TSHR (0.53) CA12CA1CA7CA14TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230339976-A1 KRAS G12D INHIBITORS Mirati Therapeutics, Inc. 2023-10-26 US disclosed
US-7317009-B2 Pyrrolopyridazine derivatives ASTELLAS PHARMA INC. (JP) 2008-01-08 US disclosed
US-7153854-B2 Pyrrolopyridazine derivatives ASTELLAS PHARMA INC. (JP) 2006-12-26 US disclosed
US-20060270678-A1 Pyrrolopyridazine derivatives ASTELLAS PHARMA INC. (JP) 2006-11-30 US disclosed
EP-1581535-A1 PYRROLOPYRIDAZINE DERIVATIVES Astellas Pharma Inc. (JP) 2005-10-05 EP disclosed
WO-2004063197-A1 PYRROLOPYRIDAZINE DERIVATIVES FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2004-07-29 WO disclosed
WO-2003035615-A2 TYROSINE KINASE INHIBITORS MERCK & CO., INC. (US) 2003-05-01 WO disclosed
WO-2003035616-A2 TYROSINE KINASE INHIBITORS MERCK & CO., INC. (US) 2003-05-01 WO disclosed
US-5945559-A REACTING AN ACETOACETIC ESTER WITH A CALCIUM, BARIUM OR STRONTIUM COMPOUND IN SOLVENT AND ACYLATION WITH A CARBOXYLICACID CHLORIDE, AND DEACYLATION WITH ALCOHOLS TAKASAGO INTERNATIONAL CORPORATION (JP) 1999-08-31 US disclosed
US-5859283-A TERTIARY-BUTYL 3-CYCLOALKYL-3-OXOPROPIONATE RHONE-POULENC AGRICULTURE LIMITED (GB) 1999-01-12 US disclosed
US-5747424-A HEATING AN AROMATIC DIKETONE WITH A SALT OF HYDROXYLAMINE IN A SOLVENT RHONE-POULENC AGRICULTURE LTD. (GB) 1998-05-05 US disclosed
US-5656573-A Herbicidal 4-substituted isoxazoles RHONE-POULENC AGRICULTURE LTD. (GB) 1997-08-12 US disclosed
US-5650533-A Intermediates to herbicidal 4-substituted isoxazoles RHONE-POULENC AGRICULTURE LTD. (GB) 1997-07-22 US disclosed
EP-0418175-B1 Isoxazoles herbicides RHONE POULENC AGRICULTURE (GB) 1996-07-17 EP disclosed
EP-0416857-B1 Process for producing 4-halogeno-2-alkoxyimino-3-oxo fatty acid WAKO PURE CHEM IND LTD (JP) 1995-01-11 EP disclosed
US-5095149-A PROCESS FOR PRODUCING 4-HALOGENO-2-ALKOXYIMINO-3-OXO FATTY ACID WAKO PURE CHEMICAL INDUSTRIES, LTD. (JP) 1992-03-10 US disclosed
EP-0418175-A2 Isoxazoles herbicides RHONE POULENC AGRICULTURE LTD. (GB) 1991-03-20 EP disclosed
EP-0416857-A2 Process for producing 4-halogeno-2-alkoxyimino-3-oxo fatty acid WAKO PURE CHEMICAL INDUSTRIES LTD (JP) 1991-03-13 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 (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-20060270678-A1 Pyrrolopyridazine derivatives PDE4A, PDE5A, PDE12 CA12 3071/4885CA1 2226/4885CA7 1858/4885
US-20230339976-A1 KRAS G12D INHIBITORS KRAS, NRAS, HRAS CA12 3750/4885CA1 3229/4885CA7 1898/4885

“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.