SCHEMBL5370178

SCHEMBL5370178

COc1c(C(C)C)cc(C=O)cc1C(C)C

nearest known ligand 0.59

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.39
TSHR P16473 1/20 0.39
TYR P14679 1/20 0.39
CYP2A6 P11509 1/20 0.39
AKR1B1 P15121 4/20 0.37
AOX1 Q06278 1/20 0.36
TRIM24 O15164 1/20 0.36
HPGD P15428 1/20 0.36
ALDH5A1 P51649 1/20 0.36
ABAT P80404 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
TRIM33 Q9UPN9 1/20 0.36
ALDH1A3 P47895 1/20 0.35
SRC P12931 1/20 0.35
FDPS P14324 1/20 0.34
RARG P13631 1/20 0.34
RXRA P19793 1/20 0.34
PPARG P37231 1/20 0.34
MAPK1 P28482 1/20 0.33

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
SCHEMBL9033084 0.80 TYR (0.33) ALDH1A1TSHRTYRALDH1A3SRC
SCHEMBL14477422 0.79 TYR (0.35) TYRALDH1A3SRC
SCHEMBL14479533 0.77 TYR (0.34) TYR
SCHEMBL9270934 0.77 FNTA (0.42) ALDH1A1TYRSRC
SCHEMBL2269883 0.76 ALDH1A1 (0.50) ALDH1A1TSHRAOX1TRIM24HPGD
SCHEMBL8169708 0.76 STS (0.44) TYR
SCHEMBL9946014 0.76 ALDH1A3 (0.42) TYRALDH1A3SRC
SCHEMBL107768 0.76 TYR (0.33) TYRSRC
SCHEMBL2046004 0.75 ALDH1A1 (0.63) ALDH1A1TSHRTYRCYP2A6AOX1
SCHEMBL2597919 0.74 CA1 (0.56) TSHRHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210284638-A1 ALPHAvBETA1 INTEGRIN ANTAGONISTS SAINT LOUIS UNIVERSITY (US) 2021-09-16 US disclosed
US-20210284638-A1 ALPHAvBETA1 INTEGRIN ANTAGONISTS SAINT LOUIS UNIVERSITY (US) 2021-09-16 US disclosed
US-7226946-B2 Substituted phenol compounds useful for anesthesia and sedation THERAVANCE, INC. (US) 2007-06-05 US disclosed
US-7202265-B2 Indolinone combinatorial libraries and related products and methods for the treatment of disease SUGEN, INC. (US) 2007-04-10 US disclosed
US-20050197382-A1 Indolinone combinatorial libraries and related products and methods for the treatment of disease SUGEN, INC. 2005-09-08 US disclosed
US-6855730-B2 3-methylidenyl-2-indolinone modulators of protein kinase SUGEN, INC. (US) 2005-02-15 US disclosed
US-20050032753-A1 Substituted phenol compounds useful for anesthesia and sedation THERAVANCE BIOPHARMA R&D IP, LLC 2005-02-10 US disclosed
US-6815555-B2 CONTAINING AN ESTER, ANHYDRIDE, PHOSPHONATE OR THIOESTER GROUP THERAVANCE, INC. 2004-11-09 US disclosed
EP-1430017-A2 SUBSTITUTED PHENOL COMPOUNDS USEFUL FOR ANESTHESIA AND SEDATION Theravance, Inc. (US) 2004-06-23 EP disclosed
US-6689806-B1 MODULATING PROTEIN KINASES AND RELATED SIGNAL TRANSDUCTION PATHWAYS SUGEN, INC. 2004-02-10 US disclosed
US-4038399-A 1,4-DIHYDROPYRIDINE CARBOXYLIC ACID ESTERS USEFUL AS CORONARY VESSEL DILATORS AND ANTI-HYPERTENSIVES BAYER AKTIENGESELLSCHAFT (DT) 1977-07-26 US disclosed
US-4031104-A ANTIHYPERTENSIVE AGENTS BAYER AKTIENGESELLSCHAFT (DT) 1977-06-21 US disclosed
US-4020178-A 1,4-Dihydropyridine esters used as coronary dilators and anti-hypertensives BAYER AKTIENGESELLSCHAFT (DT) 1977-04-26 US disclosed
US-3996234-A CORONARY VESSEL DILATORS, HYPOTENSIVES BAYER AKTIENGESELLSCHAFT (DT) 1976-12-07 US disclosed
US-3974278-A 1,4-Dihydropyridine esters BAYER AKTIENGESELLSCHAFT (DT) 1976-08-10 US disclosed
US-3974275-A 1,4-Dihydropyridine carboxylic acid esters useful as coronary vessel dilators and anti-hypertensives BAYER AKTIENGESELLSCHAFT (DT) 1976-08-10 US disclosed
US-3971796-A 1,4-Dihydropyridine esters BAYER AKTIENGESELLSCHAFT (DT) 1976-07-27 US disclosed
US-3946028-A HYPOTENSIVE AGENTS, CORONARY VESSEL DILATORS BAYER AKTIENGESELLSCHAFT (DT) 1976-03-23 US disclosed
US-3946027-A HYPOTENSIVE AGENTS, CORONARY VESSEL DILATORS BAYER AKTIENGESELLSCHAFT (DT) 1976-03-23 US disclosed
US-3943140-A HYPOTENSIVE, VASODILATION BAYER AKTIENGESELLSCHAFT (DT) 1976-03-09 US 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-20210284638-A1 ALPHAvBETA1 INTEGRIN ANTAGONISTS ITGB1, ITGAV, ITGA1 ALDH1A1 441/4885TSHR 2176/4885TYR 4436/4885
US-20050032753-A1 Substituted phenol compounds useful for anesthesia and sedation OPRL1, PNMT, PPARG ALDH1A1 731/4885TSHR 2222/4885TYR 192/4885
US-20050197382-A1 Indolinone combinatorial libraries and related products and methods for the treatment of disease FRK, PTK2, DSTYK ALDH1A1 2044/4885TSHR 1958/4885TYR 546/4885

“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.