SCHEMBL4574243

SCHEMBL4574243

Nc1c(-c2ccc(C(F)(F)F)cc2)cccc1-c1ccc(C(F)(F)F)cc1

nearest known ligand 0.56

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 7/20 0.56
JAK2 O60674 1/20 0.49
TSHR P16473 2/20 0.43
MAPK1 P28482 1/20 0.43
ALDH1A1 P00352 2/20 0.42
AGXT P21549 1/20 0.42
ENPP1 P22413 1/20 0.42
KIT P10721 1/20 0.42
KDR P35968 1/20 0.42
MKNK1 Q9BUB5 1/20 0.42
MKNK2 Q9HBH9 1/20 0.42
MAOB P27338 1/20 0.41
PARP1 P09874 1/20 0.41
KDM4E B2RXH2 1/20 0.40
CYP1A2 P05177 1/20 0.40
POLB P06746 1/20 0.40
CYP2C19 P33261 1/20 0.40
HSD17B10 Q99714 1/20 0.40
BACE1 P56817 1/20 0.40

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
SCHEMBL25428289 0.94 KIF11 (0.67) KIF11JAK2TSHRMAPK1ALDH1A1
SCHEMBL11415271 0.85 KIF11 (0.46) KIF11JAK2AGXTENPP1KIT
SCHEMBL17840160 0.81 KIF11 (0.68) KIF11JAK2TSHRALDH1A1MAOB
SCHEMBL4453287 0.81 TSHR (0.47) KIF11JAK2TSHRMAPK1MAOB
SCHEMBL398877 0.81 ALDH1A1 (0.58) KIF11JAK2TSHRALDH1A1MKNK1
SCHEMBL8025255 0.79 KIF11 (0.65) KIF11JAK2TSHRALDH1A1MAOB
Fluoride SCHEMBL9251966 0.79 ALDH1A1 (0.56) KIF11JAK2TSHRALDH1A1MKNK1
Hydrochloric Acid SCHEMBL2846560 0.79 ALDH1A1 (0.56) KIF11JAK2TSHRALDH1A1MAOB
SCHEMBL5647970 0.79 KIF11 (0.47) KIF11JAK2TSHRMAPK1ALDH1A1
SCHEMBL1092188 0.78 NPC1 (0.50) KIF11TSHRMAPK1ALDH1A1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7319084-B2 Catalysts containing N-pyrrolyl substituted nitrogen donors E.I. DU PONT DE NEMOURS AND COMPANY (US) 2008-01-15 US disclosed
US-7319084-B2 Catalysts containing N-pyrrolyl substituted nitrogen donors E.I. DU PONT DE NEMOURS AND COMPANY (US) 2008-01-15 US disclosed
US-7319084-B2 Catalysts containing N-pyrrolyl substituted nitrogen donors E.I. DU PONT DE NEMOURS AND COMPANY (US) 2008-01-15 US disclosed
US-20060178490-A1 Catalysts containing N-pyrrolyl substituted nitrogen donors E. I. DU PONT DE NEMOURS AND COMPANY 2006-08-10 US disclosed
US-20050054856-A1 Catalysts containing N-pyrrolyl substituted nitrogen donors EASTMAN CHEMICAL COMPANY (US) 2005-03-10 US disclosed
US-6825356-B2 REMAINING DONOR ATOMS OF THE LIGAND ARE SELECTED FROM THE GROUP CONSISTING OF C, N, P, AS, O, S, AND SE EASTMAN CHEMICAL COMPANY 2004-11-30 US disclosed
EP-1192189-B1 CATALYSTS CONTAINING N-PYRROLYL SUBSTITUTED NITROGEN DONORS EASTMAN CHEM CO (US) 2004-09-29 EP disclosed
US-20030225228-A1 Catalysts containing N-pyrrolyl substituted nitrogen donors EASTMAN CHEMICAL COMPANY 2003-12-04 US disclosed
US-20030195110-A1 Catalysts containing N-pyrrolyl substituted nitrogen donors E. I. DU PONT DE NEMOURS AND COMPANY 2003-10-16 US disclosed
US-6559091-B1 Metal complex ligated by a monodentate, bidentate, tridentate, or tetradentate ligand, wherein at least one of the donor atoms of the ligand is a nitrogen atom substituted by a 1-pyrrolyl or substituted 1- pyrrolyl group EASTMAN CHEMICAL COMPANY 2003-05-06 US disclosed
US-6545108-B1 Ti, Zr, Hf, Cr, Mo, W, V, Nb, or Ta complex of a monodentate dianionic ligand in which a nitrogen atom is substituted by a 1-pyrrolyl and the remaining donor atoms are N, P, As, O, S, or Se EASTMAN CHEMICAL COMPANY 2003-04-08 US disclosed
EP-1192189-A2 CATALYSTS CONTAINING N-PYRROLYL SUBSTITUTED NITROGEN DONORS EASTMAN CHEMICAL COMPANY (US) 2002-04-03 EP disclosed
WO-2000050470-A2 CATALYSTS CONTAINING N-PYRROLYL SUBSTITUTED NITROGEN DONORS EASTMAN CHEMICAL COMPANY (US) 2000-08-31 WO 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-20060178490-A1 Catalysts containing N-pyrrolyl substituted nitrogen donors NCL, NSFL1C, NCLN KIF11 3906/4885JAK2 4434/4885TSHR 4856/4885
US-20050054856-A1 Catalysts containing N-pyrrolyl substituted nitrogen donors NCL, NSFL1C, NCLN KIF11 3906/4885JAK2 4434/4885TSHR 4856/4885

“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.