SCHEMBL171081

SCHEMBL171081

Cc1cc(C(F)(F)F)c(Cl)cc1OCCN

nearest known ligand 0.39

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
RAF1 P04049 1/20 0.39
ESR1 P03372 1/20 0.38
IDO1 P14902 2/20 0.36
HTR2A P28223 4/20 0.36
HTR2C P28335 2/20 0.36
KDM4E B2RXH2 1/20 0.34
RAPGEF4 Q8WZA2 1/20 0.33
PLAU P00749 1/20 0.33
MCHR1 Q99705 1/20 0.33
ALDH1A1 P00352 1/20 0.33
POLB P06746 1/20 0.33
GAA P10253 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
GLA P06280 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
CSNK2A1 P68400 2/20 0.33
UTS2R Q9UKP6 1/20 0.32
TAAR1 Q96RJ0 1/20 0.32

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
SCHEMBL168956 0.82 KDM4E (0.49) RAF1ESR1HTR2CKDM4EALDH1A1
SCHEMBL165584 0.82 RAF1 (0.42) RAF1HTR2AKDM4ERAPGEF4MCHR1
SCHEMBL171049 0.80 ALDH1A1 (0.44) RAF1ESR1KDM4EPLAUALDH1A1
SCHEMBL171028 0.80 KDM4E (0.46) KDM4EMCHR1ALDH1A1SMN1; SMN2UTS2R
SCHEMBL167590 0.76 MAPT (0.40) RAF1IDO1HTR2AHTR2CKDM4E
SCHEMBL13602335 0.76 PPARD (0.50)
SCHEMBL171080 0.74 NPC1 (0.54) RAF1HTR2AHTR2CKDM4EALDH1A1
SCHEMBL167416 0.74 KDM4E (0.41) HTR2AHTR2CKDM4EALDH1A1GAA
SCHEMBL165552 0.72 ESR1 (0.57) ESR1KDM4EALDH1A1
SCHEMBL10079637 0.71 KDM4E (0.50) HTR2AHTR2CKDM4EPLAUALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130158076-A1 Methylene Urea Derivatives MERCK PATENT GMBH (DE) 2013-06-20 US disclosed
US-20130158076-A1 Methylene Urea Derivatives MERCK PATENT GMBH (DE) 2013-06-20 US disclosed
US-8410143-B2 Methylene urea derivatives MERCK PATENT GMBH (DE) 2013-04-02 US disclosed
US-8410143-B2 Methylene urea derivatives MERCK PATENT GMBH (DE) 2013-04-02 US disclosed
EP-2426122-A1 Methylene urea derivative as RAF kinasse inhibitors Merck Patent GmbH (DE) 2012-03-07 EP disclosed
US-20090298885-A1 METHYLENE UREA DERIVATIVES MERCK PATENT GMBH (DE) 2009-12-03 US disclosed
US-20090298885-A1 METHYLENE UREA DERIVATIVES MERCK PATENT GMBH (DE) 2009-12-03 US disclosed
US-20090253688-A1 Semicarbazide derivatives as kinase inhibitors MERCK PATENT GMBH (DE) 2009-10-08 US disclosed
US-20090253688-A1 Semicarbazide derivatives as kinase inhibitors MERCK PATENT GMBH (DE) 2009-10-08 US disclosed
US-7589112-B2 Methylene urea derivatives MERCK PATENT GMBH (DE) 2009-09-15 US disclosed
US-20070191423-A1 Isoquinoline derivatives MERCK PATENT GMBH (DE) 2007-08-16 US disclosed
US-20070191423-A1 Isoquinoline derivatives MERCK PATENT GMBH (DE) 2007-08-16 US disclosed
US-20070191444-A1 Benzimidazolyl derivatives MERCK PATENT GMBH (DE) 2007-08-16 US disclosed
US-20070191444-A1 Benzimidazolyl derivatives MERCK PATENT GMBH (DE) 2007-08-16 US disclosed
US-20070161677-A1 Bisarylurea derivatives MERCK PATENT GMBH (DE) 2007-07-12 US disclosed
US-20070161677-A1 Bisarylurea derivatives MERCK PATENT GMBH (DE) 2007-07-12 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 (6 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-20070191444-A1 Benzimidazolyl derivatives JAK1, MARK1, RAF1 RAF1 3/4885ESR1 1041/4885IDO1 2057/4885
US-20070161677-A1 Bisarylurea derivatives BRAF, RAF1, NRAS RAF1 2/4885ESR1 4613/4885IDO1 3778/4885
US-20090298885-A1 METHYLENE UREA DERIVATIVES BRAF, RAF1, CMPK1 RAF1 2/4885ESR1 4373/4885IDO1 3571/4885
US-20070191423-A1 Isoquinoline derivatives ABL1, MAP3K1, MAP3K2 RAF1 47/4885ESR1 2942/4885IDO1 945/4885
US-20130158076-A1 Methylene Urea Derivatives BRAF, RAF1, CMPK1 RAF1 2/4885ESR1 4373/4885IDO1 3571/4885
US-20090253688-A1 Semicarbazide derivatives as kinase inhibitors MAP3K1, MAP3K6, MAP3K2 RAF1 125/4885ESR1 4389/4885IDO1 3422/4885

“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.