Benzene

Benzene

SCHEMBL3245341

O=P(O)(O)CCCP(=O)(O)O.c1ccccc1

nearest known ligand 0.80

Full drug profile on Sugi Atlas →

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TYMS P04818 1/20 0.80
LMNA P02545 1/20 0.55
CYP3A4 P08684 1/20 0.55
NFKB1 P19838 1/20 0.55
BLM P54132 1/20 0.55
PMP22 Q01453 1/20 0.55
LPAR3 Q9UBY5 3/20 0.50
LPAR2 Q9HBW0 1/20 0.50
ALDH1A1 P00352 4/20 0.48
MEN1 O00255 1/20 0.48
KMT2A Q03164 1/20 0.48
BBOX1 O75936 2/20 0.48
TDP1 Q9NUW8 1/20 0.44
S1PR2 O95136 1/20 0.44
S1PR4 O95977 1/20 0.44
S1PR1 P21453 1/20 0.44
S1PR3 Q99500 1/20 0.44
CFTR P13569 1/20 0.42

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
SCHEMBL182326 0.89 TYMS (1.00) TYMSLMNACYP3A4NFKB1BLM
Ammonia Solution, Strong SCHEMBL1777238 0.86 TYMS (0.92) TYMSLMNACYP3A4NFKB1BLM
SCHEMBL10632880 0.86 TYMS (0.92) TYMSLMNACYP3A4NFKB1BLM
SCHEMBL14058843 0.86 TYMS (0.92) TYMSLMNACYP3A4NFKB1BLM
Ammonia Solution, Strong SCHEMBL1643223 0.86 TYMS (0.92) TYMSLMNACYP3A4NFKB1BLM
Benzene SCHEMBL27280214 0.83 LPAR3 (0.68) TYMSLMNACYP3A4NFKB1BLM
Water SCHEMBL8165218 0.83 TYMS (0.86) TYMSLMNACYP3A4NFKB1BLM
Hydrochloric Acid SCHEMBL9453438 0.83 TYMS (0.86) TYMSLMNACYP3A4NFKB1BLM
SCHEMBL20235 0.82 TYMS (0.85) TYMSLMNACYP3A4NFKB1BLM
Hydrochloric Acid SCHEMBL9437863 0.80 TYMS (0.80) TYMSLMNACYP3A4NFKB1BLM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2210886-B1 PYRIMIDYL INDOLINE COMPOUND DAIICHI SANKYO CO LTD (JP) 2015-09-23 EP disclosed
US-8765771-B2 Condensed pyridine or condensed pyrimidine derivative, and medicinal agent comprising same KOWA CO., LTD. (JP) 2014-07-01 US disclosed
EP-2586781-A1 NOVEL CONDENSED PYRIDINE OR CONDENSED PYRIMIDINE DERIVATIVE, AND MEDICINAL AGENT COMPRISING SAME KOWA CO. LTD. (JP) 2013-05-01 EP disclosed
US-20130102621-A1 NOVEL CONDENSED PYRIDINE OR CONDENSED PYRIMIDINE DERIVATIVE, AND MEDICINAL AGENT COMPRISING SAME KOWA CO., LTD. (JP) 2013-04-25 US disclosed
US-8232287-B2 Pyrimidyl indoline compound DAIICHI SANKYO COMPANY, LIMITED (JP) 2012-07-31 US disclosed
US-20100292259-A1 PYRIMIDYL INDOLINE COMPOUND DAIICHI SANKYO COMPANY, LIMITED (JP) 2010-11-18 US disclosed
EP-2210886-A1 PYRIMIDYL INDOLINE COMPOUND Daiichi Sankyo Company, Limited (JP) 2010-07-28 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-20130102621-A1 NOVEL CONDENSED PYRIDINE OR CONDENSED PYRIMIDINE DERIVATIVE, AND MEDICINAL AGENT COMPRISING SAME IAPP, GPR119, RNASE1 TYMS 2113/4885LMNA 4338/4885CYP3A4 4525/4885
US-20100292259-A1 PYRIMIDYL INDOLINE COMPOUND GPR119, SLC5A2, SLC5A1 TYMS 56/4885LMNA 4476/4885CYP3A4 310/4885

“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.