SCHEMBL615681

SCHEMBL615681

CCS(=O)(=O)N1C2CCC1CNC2

nearest known ligand 0.35

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.35
ALDH1A1 P00352 2/20 0.35
ALOX15 P16050 1/20 0.35
CHRNB2 P17787 1/20 0.34
CHRNB4 P30926 1/20 0.34
CHRNA3 P32297 1/20 0.34
CHRNA7 P36544 1/20 0.34
CHRNA4 P43681 1/20 0.34
POLB P06746 1/20 0.32
JAK1 P23458 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
SCHEMBL21358321 0.86 ALDH1A1 (0.39) KDM4EALDH1A1ALOX15JAK1
SCHEMBL29460270 0.77 ACHE (0.43) KDM4EALDH1A1
SCHEMBL633200 0.77 ACHE (0.43) KDM4EALDH1A1
SCHEMBL21358501 0.76 GPR119 (0.35)
Hydrochloric Acid SCHEMBL19996108 0.76 ACHE (0.41) KDM4EALDH1A1
SCHEMBL8377244 0.74 HSD11B1 (0.37) KDM4EALDH1A1ALOX15POLBJAK1
SCHEMBL21358497 0.73 SMYD3 (0.31)
SCHEMBL3308909 0.72 MAPK1 (0.42) KDM4EALDH1A1ALOX15POLBJAK1
SCHEMBL21358394 0.71 POLB (0.49) ALDH1A1POLB
SCHEMBL30009830 0.70 JAK1 (0.30) JAK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220106329-A1 BICYCLIC ROR-GAMMA MODULATORS ESCALIER BIOSCIENCES B V (US) 2022-04-07 US disclosed
US-11230555-B2 Bicyclic RORγ modulators ESCALIER BIOSCIENCES B.V. (US) 2022-01-25 US disclosed
US-20210053987-A1 BICYCLIC ROR-GAMMA MODULATORS ESCALIER BIOSCIENCES B.V. 2021-02-25 US disclosed
EP-3765009-A1 BICYCLIC ROR-GAMMA MODULATORS Escalier Biosciences, BV (US) 2021-01-20 EP disclosed
WO-2019177996-A1 BICYCLIC ROR-GAMMA MODULATORS ESCALIER BIOSCIENCES B.V. (US) 2019-09-19 WO disclosed
US-20140113005-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-04-24 US disclosed
US-8410112-B2 Compounds useful as inhibitors of ATR kinase VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-02 US disclosed
US-8410112-B2 Compounds useful as inhibitors of ATR kinase VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-02 US disclosed
US-8410112-B2 Compounds useful as inhibitors of ATR kinase VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-04-02 US disclosed
US-20120040020-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-16 US disclosed
US-20120040020-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-16 US disclosed
US-20120040020-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-16 US disclosed
EP-2370424-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE Vertex Pharmaceuticals Incorporated (US) 2011-10-05 EP disclosed
WO-2010054398-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-05-14 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 (5 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-20140113005-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE ATR, CHEK2, CHEK1 KDM4E 2868/4885ALDH1A1 3958/4885ALOX15 4046/4885
US-20120040020-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE ATR, CHEK2, CHEK1 KDM4E 2868/4885ALDH1A1 3958/4885ALOX15 4046/4885
US-11230555-B2 Bicyclic RORγ modulators RORC, RORA, RORB KDM4E 3213/4885ALDH1A1 403/4885ALOX15 931/4885
US-20210053987-A1 BICYCLIC ROR-GAMMA MODULATORS RORA, RORC, RORB KDM4E 3482/4885ALDH1A1 287/4885ALOX15 1737/4885
US-20220106329-A1 BICYCLIC ROR-GAMMA MODULATORS RORA, RORC, RORB KDM4E 3482/4885ALDH1A1 287/4885ALOX15 1737/4885

“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.