SCHEMBL828068

SCHEMBL828068

CCCCc1ccc(C(C)C)cn1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRP O00591 1/20 0.40
GABRD O14764 1/20 0.40
GABRA1 P14867 1/20 0.40
IDO1 P14902 1/20 0.40
GABRB1 P18505 1/20 0.40
GABRG2 P18507 1/20 0.40
GABRB3 P28472 1/20 0.40
GABRA5 P31644 1/20 0.40
GABRA3 P34903 1/20 0.40
GABRA2 P47869 1/20 0.40
GABRB2 P47870 1/20 0.40
GABRA4 P48169 1/20 0.40
GABRE P78334 1/20 0.40
GABRA6 Q16445 1/20 0.40
GABRG1 Q8N1C3 1/20 0.40
GABRG3 Q99928 1/20 0.40
GABRQ Q9UN88 1/20 0.40
UCHL3 P15374 2/20 0.38
ESR1 P03372 1/20 0.38
ESR2 Q92731 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
SCHEMBL23206735 0.93 KCNH2 (0.46) ESR1ESR2KCNH2L3MBTL1MEN1
SCHEMBL12243808 0.89 ESR1 (0.40) ESR1ESR2LMNAMEN1KMT2A
SCHEMBL27754208 0.86 GABRP (0.38) GABRPGABRDGABRA1IDO1GABRB1
SCHEMBL2604908 0.80 ESR1 (0.42) IDO1ESR1ESR2LMNAMEN1
SCHEMBL23267827 0.80 DEGS1 (0.35) ESR1ESR2LMNAL3MBTL1MEN1
SCHEMBL20802511 0.79 ESR1 (0.39) ESR1ESR2LMNAMEN1KMT2A
SCHEMBL20332457 0.79 ESR1 (0.42) ESR1ESR2LMNAMEN1KMT2A
SCHEMBL23419600 0.79 HRH1 (0.42) IDO1ESR1ESR2LMNAMEN1
SCHEMBL10461452 0.79 SLC2A1 (0.41) NPC1RAB9AKDM4ECYP3A4SMN1; SMN2
SCHEMBL16131130 0.78 CHRM2 (0.38) LMNAL3MBTL1MEN1KMT2ANPC1

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
US-8507680-B2 Production process of a heteroaryl-type boron compounds with iridium catalyst MITSUBISHI RAYON CO., LTD. (JP) 2013-08-13 US disclosed
US-20120142924-A1 PRODUCTION PROCESS OF A HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST MITSUBISHI RAYON CO., LTD. (JP) 2012-06-07 US disclosed
US-8143407-B2 Process for production of heteroaryl-type boron compounds with iridium catalyst MITSUBISHI RAYON CO., LTD. (JP) 2012-03-27 US disclosed
US-20100010224-A1 PROCESS FOR PRODUCTION OF HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST MITSUBISHI RAYON CO., LTD. (JP) 2010-01-14 US disclosed
US-7612218-B2 Process for production of heteroaryl-type boron compounds with iridium catalyst MITSUBISHI RAYON CO., LTD. (JP) 2009-11-03 US disclosed
US-20050148775-A1 Process for production of heteroaryl-type boron compounds with iridium catalyst MITSUBISHI RAYON CO., LTD. (JP) 2005-07-07 US disclosed
EP-1481978-A1 PROCESS FOR PRODUCTION OF HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST Mitsubishi Rayon Co., Ltd. (JP) 2004-12-01 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 (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-20100010224-A1 PROCESS FOR PRODUCTION OF HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST PIN4, IPO5, HLCS GABRP 225/4885GABRD 1818/4885GABRA1 691/4885
US-20120142924-A1 PRODUCTION PROCESS OF A HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST PIN4, NISCH, HLCS GABRP 272/4885GABRD 2077/4885GABRA1 888/4885
US-20050148775-A1 Process for production of heteroaryl-type boron compounds with iridium catalyst PIN4, IPO5, HLCS GABRP 225/4885GABRD 1818/4885GABRA1 691/4885

“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.