SCHEMBL5029845

SCHEMBL5029845

Cc1cccc(C)c1[Mg]c1c(C)cccc1C

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 3/20 0.47
CYP2A6 P11509 2/20 0.47
ACHE P22303 3/20 0.47
TSHR P16473 2/20 0.47
ALDH1A1 P00352 5/20 0.45
CA1 P00915 2/20 0.45
CA2 P00918 2/20 0.45
CA7 P43166 2/20 0.45
CA9 Q16790 2/20 0.45
TRPA1 O75762 2/20 0.39
CD44 P16070 1/20 0.39
ATM Q13315 1/20 0.39
TDP1 Q9NUW8 2/20 0.36
CYP3A4 P08684 1/20 0.35
GABRA1 P14867 1/20 0.33
GABRB2 P47870 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
SCHEMBL126988 0.75 CYP2A6 (0.43) CYP1A2CYP2A6ACHETSHRALDH1A1
SCHEMBL1317465 0.75 CYP2A6 (0.43) CYP1A2CYP2A6ACHETSHRALDH1A1
SCHEMBL1315331 0.75 CYP2A6 (0.43) CYP1A2CYP2A6ACHETSHRALDH1A1
SCHEMBL10317617 0.71 CYP1A2 (0.35) CYP1A2CYP2A6ACHETSHRTRPA1
SCHEMBL3149398 0.69
SCHEMBL5494561 0.67 TRPA1 (0.61) CYP1A2CYP2A6ACHETSHRALDH1A1
SCHEMBL4021982 0.67 ACHE (0.57) CYP1A2CYP2A6ACHETSHRALDH1A1
SCHEMBL40704 0.67
O-Xylene SCHEMBL772 0.65
O-Xylene SCHEMBL170581 0.65 TSHR (1.00) CYP1A2CYP2A6ACHETSHRALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9919300-B2 1-hexene production process SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2018-03-20 US disclosed
EP-2484685-B1 TRANSITION METAL COMPLEX, PREPARATION METHOD FOR SAID TRANSITION METAL COMPLEX, TRIMERIZATION CATALYST, PREPARATION METHOD FOR 1-HEXENE, PREPARATION METHOD FOR ETHYLENE POLYMER, SUBSTITUTED CYCLOPENTADIENE COMPOUND, AND PREPARATION METHOD FOR SAID SUBSTITUTED CYCLOPENTADIENE COMPOUND SUMITOMO CHEMICAL CO (JP) 2017-11-01 EP disclosed
US-20170036200-A1 1-HEXENE PRODUCTION PROCESS SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2017-02-09 US disclosed
US-20150105237-A1 CATALYTIC COMPONENT FOR TRIMERIZATION AND TRIMERIZATION CATALYST SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2015-04-16 US disclosed
US-20150105572-A1 TRANSITION METAL COMPLEX SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2015-04-16 US disclosed
EP-2484685-A1 TRANSITION METAL COMPLEX, PREPARATION METHOD FOR SAID TRANSITION METAL COMPLEX, TRIMERIZATION CATALYST, PREPARATION METHOD FOR 1-HEXENE, PREPARATION METHOD FOR ETHYLENE POLYMER, SUBSTITUTED CYCLOPENTADIENE COMPOUND, AND PREPARATION METHOD FOR SAID SUBSTITUTED CYCLOPENTADIENE COMPOUND Sumitomo Chemical Co., Ltd (JP) 2012-08-08 EP disclosed
US-20120184431-A1 TRANSITION METAL COMPLEX, PREPARATION METHOD FOR SAID TRANSITION METAL COMPLEX, TRIMERIZATION CATALYST, PREPARATION METHOD FOR 1-HEXENE, PREPARATION METHOD FOR ETHYLENE POLYMER, SUBSTITUTED CYCLOPENTADIENE COMPOUND, AND PREPARATION METHOD FOR SAID SUBSTITUTED CYCLOPENTADIENE COMPOUND SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2012-07-19 US disclosed
EP-1999167-A2 ZIEGLER-NATTA CATALYST WITH IN SITU-GENERATED DONOR Novolen Technology Holdings, C.V. (NL) 2008-12-10 EP disclosed
WO-2007106348-A2 ZIEGLER-NATTA CATALYST WITH IN SITU-GENERATED DONOR NOVOLEN TECHNOLOGY HOLDINGS C.V. (NL) 2007-09-20 WO disclosed
US-20070213204-A1 Ziegler-Natta catalyst with in situ-generated donor NOVOLEN TECHNOLOGY HOLDINGS C.V. 2007-09-13 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 (4 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-20170036200-A1 1-HEXENE PRODUCTION PROCESS AP1M1, HK1, CYC1 CYP1A2 102/4885CYP2A6 398/4885ACHE 1223/4885
US-20150105572-A1 TRANSITION METAL COMPLEX AP1M1, AP3M1, EMC1 CYP1A2 419/4885CYP2A6 1252/4885ACHE 1522/4885
US-20150105237-A1 CATALYTIC COMPONENT FOR TRIMERIZATION AND TRIMERIZATION CATALYST AP1M1, AMY1A, AP3M1 CYP1A2 159/4885CYP2A6 720/4885ACHE 275/4885
US-20120184431-A1 TRANSITION METAL COMPLEX, PREPARATION METHOD FOR SAID TRANSITION METAL COMPLEX, TRIMERIZATION CATALYST, PREPARATION METHOD FOR 1-HEXENE, PREPARATION METHOD FOR ETHYLENE POLYMER, SUBSTITUTED CYCLOPENTADIENE COMPOUND, AND PREPARATION METHOD FOR SAID SUBSTITUTED CYCLOPENTADIENE COMPOUND EMC1, CYC1, AP1M1 CYP1A2 167/4885CYP2A6 525/4885ACHE 962/4885

“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.