SCHEMBL44266

SCHEMBL44266

CC(C)=CC=C(c1ccccc1)c1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 1/20 0.42
MTNR1B P49286 1/20 0.42
CES2 O00748 3/20 0.41
CES1 P23141 3/20 0.41
ALDH1A1 P00352 3/20 0.39
CYP19A1 P11511 2/20 0.39
CYP11B2 P19099 2/20 0.39
CYP1A2 P05177 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
MCOLN3 Q8TDD5 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
TDP1 Q9NUW8 2/20 0.38
PTGS2 P35354 1/20 0.37
TSHR P16473 2/20 0.36
DAO P14920 1/20 0.36
NAPRT Q6XQN6 1/20 0.36
MAPK1 P28482 1/20 0.36
ESR1 P03372 2/20 0.35

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
Bicarbonate SCHEMBL9520975 0.93 MTNR1A (0.47) MTNR1AMTNR1BCES2CES1ALDH1A1
SCHEMBL88322 0.87 ALDH1A1 (0.46) MTNR1AMTNR1BCES2CES1ALDH1A1
SCHEMBL183824 0.83 KDM1A (0.42) MTNR1AMTNR1BCES2CES1ALDH1A1
SCHEMBL2769679 0.80 KDM1A (0.44) CES2CES1ALDH1A1TDP1TSHR
SCHEMBL2769683 0.80 KDM1A (0.44) CES2CES1ALDH1A1TDP1TSHR
SCHEMBL2769676 0.80 KDM1A (0.44) CES2CES1ALDH1A1TDP1TSHR
SCHEMBL28895073 0.78 CES2 (0.39) CES2CES1ALDH1A1CYP2C19NPSR1
SCHEMBL10397770 0.78 AKR1C3 (0.50) MTNR1AMTNR1BCES2CES1ALDH1A1
SCHEMBL10397769 0.78 AKR1C3 (0.50) MTNR1AMTNR1BCES2CES1ALDH1A1
SCHEMBL23366441 0.76 CES2 (0.38) MTNR1AMTNR1BCES2CES1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9232785-B2 Method for reducing sunburn damage in plants BASF SE (DE) 2016-01-12 US disclosed
US-8748347-B2 Method for combating harmful fungi BASF SE (DE) 2014-06-10 US disclosed
EP-2584896-A2 HERBICIDAL COMPOSITIONS BASF SE (DE) 2013-05-01 EP disclosed
US-20130102463-A1 Herbicidal Compositions BASF SE (DE) 2013-04-25 US disclosed
US-20120083497-A1 Method for Combating Harmful Fungi BASF SE (DE) 2012-04-05 US disclosed
EP-2418944-A2 METHOD FOR COMBATING HARMFUL FUNGI BASF SE (DE) 2012-02-22 EP disclosed
EP-2413691-A2 METHOD FOR REDUCING SUNBURN DAMAGE IN PLANTS BASF SE (DE) 2012-02-08 EP disclosed
US-20120017503-A1 METHOD FOR REDUCING SUNBURN DAMAGE IN PLANTS BASF SE (DE) 2012-01-26 US disclosed
WO-2011161105-A2 HERBICIDAL COMPOSITIONS BASF SE (DE) 2011-12-29 WO disclosed
WO-2010115721-A2 METHOD FOR REDUCING SUNBURN DAMAGE IN PLANTS BASF SE (DE) 2010-10-14 WO disclosed
WO-2010115720-A2 METHOD FOR COMBATING HARMFUL FUNGI BASF SE (DE) 2010-10-14 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 (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-20130102463-A1 Herbicidal Compositions PPOX, PAOX, DDT MTNR1A 1941/4885MTNR1B 981/4885CES2 392/4885
US-20120017503-A1 METHOD FOR REDUCING SUNBURN DAMAGE IN PLANTS UNG, ERCC5, ERCC4 MTNR1A 1168/4885MTNR1B 1437/4885CES2 1204/4885
US-20120083497-A1 Method for Combating Harmful Fungi BROX, CRY1, GUSB MTNR1A 688/4885MTNR1B 896/4885CES2 3118/4885

“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.