Benzene

Benzene

SCHEMBL3128995

CC(=O)OC(C)=O.c1ccccc1

nearest known ligand 0.77

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.77
TSHR P16473 3/20 0.77
TDP1 Q9NUW8 4/20 0.50
HSD17B10 Q99714 3/20 0.50
FFAR3 O14843 2/20 0.43
LCK P06239 1/20 0.43
FYN P06241 1/20 0.43
ELANE P08246 1/20 0.37
KDM4E B2RXH2 1/20 0.37
ESR1 P03372 1/20 0.37
ITGB3 P05106 1/20 0.37
ITGA2B P08514 1/20 0.37
HMGB1 P09429 1/20 0.37
HPGD P15428 1/20 0.37
GGT1 P19440 1/20 0.37
PTGS1 P23219 1/20 0.37
PTGS2 P35354 1/20 0.37
BLM P54132 1/20 0.37
NAPRT Q6XQN6 1/20 0.37
GLA P06280 1/20 0.36

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
Benzene SCHEMBL28283593 0.96 ALDH1A1 (0.71) ALDH1A1TSHRTDP1HSD17B10FFAR3
Hydrogen Peroxide SCHEMBL15610564 0.92
Hydrogen Peroxide SCHEMBL28219767 0.92 TSHR (0.91) ALDH1A1TSHRTDP1HSD17B10FFAR3
Acetic Acid SCHEMBL31567845 0.88 ALDH1A1 (0.83) ALDH1A1TSHRTDP1HSD17B10FFAR3
Acetic Acid SCHEMBL7524409 0.88 ALDH1A1 (0.83) ALDH1A1TSHRTDP1HSD17B10FFAR3
Acetic Acid SCHEMBL28388644 0.88 ALDH1A1 (0.83) ALDH1A1TSHRTDP1HSD17B10FFAR3
Acetic Acid SCHEMBL2495577 0.88 ALDH1A1 (0.83) ALDH1A1TSHRTDP1HSD17B10FFAR3
Acetic Acid SCHEMBL396817 0.88 ALDH1A1 (0.83) ALDH1A1TSHRTDP1HSD17B10FFAR3
SCHEMBL523 0.88
SCHEMBL1331977 0.88

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
US-7642361-B2 Thiophene and furan compounds ELI LILLY AND COMPANY (US) 2010-01-05 US disclosed
US-20070105852-A1 Thiophene and furan compounds ELI LILLY AND COMPANY 2007-05-10 US disclosed
US-20060287527-A1 Process for producing acrylic acid derivative NIPPON SODA CO., LTD. (JP) 2006-12-21 US disclosed
EP-1706395-A1 THIOPHENE AND FURAN COMPOUNDS ELI LILLY AND COMPANY (US) 2006-10-04 EP disclosed
WO-2005070916-A1 THIOPHENE AND FURAN COMPOUNDS ELI LILLY AND COMPANY (US) 2005-08-04 WO disclosed
US-20040152894-A1 Process for producing acrylic acid derivative NIPPON SODA CO. LTD (JP) 2004-08-05 US disclosed
EP-1142857-A1 PROCESSES FOR PRODUCING ACRYLIC ACID DERIVATIVE NIPPON SODA CO., LTD. (JP) 2001-10-10 EP disclosed
US-4208479-A HIGHLY SENSITIVE QUALITATIVE AND QUANTITATIVE ANALYSIS SYVA COMPANY (US) 1980-06-17 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-20040152894-A1 Process for producing acrylic acid derivative OXGR1, GART, HAO2 ALDH1A1 117/4885TSHR 1302/4885TDP1 3275/4885
US-20070105852-A1 Thiophene and furan compounds PSEN2, PSEN1, TPMT ALDH1A1 1344/4885TSHR 980/4885TDP1 287/4885
US-20060287527-A1 Process for producing acrylic acid derivative APEH, HAAO, ASNS ALDH1A1 214/4885TSHR 1928/4885TDP1 3797/4885

“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.