SCHEMBL27872143

SCHEMBL27872143

O=C(O)CC#CCI.O=C(O)Nc1ccccc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 2/20 0.42
TSHR P16473 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
TP53 P04637 1/20 0.42
EPHX1 P07099 1/20 0.42
CDK9 P50750 1/20 0.42
CLK4 Q9HAZ1 1/20 0.42
L3MBTL1 Q9Y468 2/20 0.40
ABAT P80404 1/20 0.40
NAPRT Q6XQN6 1/20 0.40
HSD17B10 Q99714 1/20 0.40
CYP1A2 P05177 2/20 0.38
CYP2C9 P11712 2/20 0.38
CYP2C19 P33261 2/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
BCAT2 O15382 1/20 0.38
CASP3 P42574 1/20 0.38
SENP7 Q9BQF6 1/20 0.38
MAPT P10636 1/20 0.38

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
SCHEMBL27857307 0.75
SCHEMBL7634 0.75 EPHX2 (0.70) EPHX2TSHRSMN1; SMN2TP53EPHX1
Benzene SCHEMBL28162617 0.75 EPHX2 (0.70) EPHX2TSHRSMN1; SMN2TP53EPHX1
SCHEMBL961819 0.74 CYP1A2 (0.40) EPHX2TSHRSMN1; SMN2TP53EPHX1
SCHEMBL672473 0.74 RAB9A (0.48) TSHRSMN1; SMN2CYP1A2CYP2C9CYP2C19
Fluoride SCHEMBL10885265 0.73 EPHX2 (0.67) EPHX2TSHRSMN1; SMN2TP53EPHX1
Water SCHEMBL9215020 0.73 EPHX2 (0.67) EPHX2TSHRSMN1; SMN2TP53EPHX1
Hydrochloric Acid SCHEMBL9156069 0.73 EPHX2 (0.67) EPHX2TSHRSMN1; SMN2TP53EPHX1
Iodide SCHEMBL5706290 0.73 EPHX2 (0.67) EPHX2TSHRSMN1; SMN2TP53EPHX1
Water SCHEMBL9215017 0.73 EPHX2 (0.67) EPHX2TSHRSMN1; SMN2TP53EPHX1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-104220505-B Fungicide formulations for plasticized PVC LANXESS DEUTSCHLAND GMBH (DE) 2016-06-01 CN claimed
CN-104220505-A Fungicide formulations for plasticized pvc LANXESS DEUTSCHLAND GMBH 2014-12-17 CN claimed
CN-102471526-A Polymers comprising heterocyclic 3-membered ring compounds and iodine-containing compounds LANXESS DEUTSCHLAND GMBH 2012-05-23 CN claimed
CN-102471526-A Polymers comprising heterocyclic 3-membered ring compounds and iodine-containing compounds LANXESS DEUTSCHLAND GMBH 2012-05-23 CN disclosed