SCHEMBL2445149

SCHEMBL2445149

COc1c(C(C)(C)C)nn(C)c1-c1nc2cc(-c3ccccc3C(F)(F)F)nc(OC)c2[nH]1.CS(=O)(=O)O

nearest known ligand 0.43

Known targets — ChEMBL curated mechanism

ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TRPM8 Q7Z2W7 1/20 0.43
CRHR1 P34998 2/20 0.35
PSEN1 P49768 1/20 0.34
PSEN2 P49810 1/20 0.34
APH1B Q8WW43 1/20 0.34
NCSTN Q92542 1/20 0.34
APH1A Q96BI3 1/20 0.34
PSENEN Q9NZ42 1/20 0.34
HSD11B1 P28845 2/20 0.33
TEK Q02763 1/20 0.33
ACP1 P24666 2/20 0.33
HDAC3 O15379 1/20 0.33
HDAC7 Q8WUI4 1/20 0.33
HDAC10 Q969S8 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
PDE2A O00408 1/20 0.33
PDE10A Q9Y233 1/20 0.33
HCRTR1 O43613 2/20 0.32
HCRTR2 O43614 2/20 0.32
NTRK1 P04629 3/20 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
SCHEMBL2445022 0.94 TRPM8 (0.47) TRPM8CRHR1PSEN1PSEN2APH1B
SCHEMBL19580121 0.92 TRPM8 (0.43) TRPM8CRHR1PSEN1PSEN2APH1B
SCHEMBL19580162 0.91 TRPM8 (0.54) TRPM8CRHR1PSEN1PSEN2APH1B
SCHEMBL2487356 0.86 TRPM8 (0.47) TRPM8CRHR1PSEN1PSEN2APH1B
SCHEMBL2443853 0.85 TRPM8 (0.59) TRPM8CRHR1PSEN1PSEN2APH1B
Hydrochloric Acid SCHEMBL19580137 0.84 TRPM8 (0.59) TRPM8CRHR1PSEN1PSEN2APH1B
SCHEMBL2446656 0.84 TRPM8 (0.59) TRPM8CRHR1PSEN1PSEN2APH1B
SCHEMBL2446661 0.84 TRPM8 (0.59) TRPM8CRHR1PSEN1PSEN2APH1B
SCHEMBL2450157 0.84 TRPM8 (0.34) TRPM8CRHR1PSEN1PSEN2APH1B
SCHEMBL2445156 0.83 TRPM8 (0.37) TRPM8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2542552-B1 SUBSTITUTED AZA-BICYCLIC IMIDAZOLE DERIVATIVES USEFUL AS TRPM8 RECEPTOR MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2017-11-15 EP disclosed
US-9718820-B2 Substituted aza-bicyclic imidazole derivatives useful TRPM8 receptor modulators JANSSEN PHARMACEUTICA NV (BE) 2017-08-01 US disclosed
US-20160304518-A1 SUBSTITUTED AZA-BICYCLIC IMIDAZOLE DERIVATIVES USEFUL AS TRPM8 RECEPTOR MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2016-10-20 US disclosed
US-9409915-B2 Substituted aza-bicyclic imidazole derivatives useful as TRPM8 receptor modulators JANSSEN PHARMACEUTICA NV (BE) 2016-08-09 US disclosed
US-20150158875-A1 SUBSTITUTED AZA-BICYCLIC IMIDAZOLE DERIVATIVES USEFUL AS TRPM8 RECEPTOR MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2015-06-11 US disclosed
US-9023846-B2 Substituted AZA-bicyclic imidazole derivatives useful as TRPM8 receptor modulators JANSSEN PHARMACEUTICA NV (BE) 2015-05-05 US disclosed
US-20140155395-A1 SUBSTITUTED AZA-BICYCLIC IMIDAZOLE DERIVATIVES USEFUL AS TRPM8 RECEPTOR MODULATORS JANSSEN PHARMACEUTICA, NV (BE) 2014-06-05 US disclosed
US-8680098-B2 Substituted aza-bicyclic imidazole derivatives useful as TRPM8 receptor modulators JANSSEN PHARMACEUTICA, NV (BE) 2014-03-25 US disclosed
US-20110218197-A1 SUBSTITUTED AZA-BICYCLIC IMIDAZOLE DERIVATIVES USEFUL AS TRPM8 RECEPTOR MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2011-09-08 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-20160304518-A1 SUBSTITUTED AZA-BICYCLIC IMIDAZOLE DERIVATIVES USEFUL AS TRPM8 RECEPTOR MODULATORS TRPM8, TRPV1, TRPA1 TRPM8 1/4885CRHR1 2353/4885PSEN1 2650/4885
US-20150158875-A1 SUBSTITUTED AZA-BICYCLIC IMIDAZOLE DERIVATIVES USEFUL AS TRPM8 RECEPTOR MODULATORS TRPM8, TRPV1, TRPA1 TRPM8 1/4885CRHR1 2353/4885PSEN1 2650/4885
US-20140155395-A1 SUBSTITUTED AZA-BICYCLIC IMIDAZOLE DERIVATIVES USEFUL AS TRPM8 RECEPTOR MODULATORS TRPM8, TRPV1, TRPA1 TRPM8 1/4885CRHR1 2353/4885PSEN1 2650/4885
US-20110218197-A1 SUBSTITUTED AZA-BICYCLIC IMIDAZOLE DERIVATIVES USEFUL AS TRPM8 RECEPTOR MODULATORS TRPM8, TRPV1, TRPA1 TRPM8 1/4885CRHR1 2353/4885PSEN1 2650/4885

“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.