SCHEMBL3129807

SCHEMBL3129807

CCS(=O)(=O)c1ccc(CN)cn1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PSIP1 O75475 2/20 0.53
LOXL2 Q9Y4K0 4/20 0.39
CA2 P00918 4/20 0.38
CA1 P00915 3/20 0.38
CA12 O43570 2/20 0.38
CA4 P22748 2/20 0.38
CA6 P23280 2/20 0.38
CA5A P35218 2/20 0.38
CA7 P43166 2/20 0.38
CA9 Q16790 2/20 0.38
CA14 Q9ULX7 2/20 0.38
CA5B Q9Y2D0 1/20 0.38
HTR2A P28223 1/20 0.38
KCNH2 Q12809 1/20 0.38
MAPT P10636 2/20 0.37
CA13 Q8N1Q1 1/20 0.36
KDM4E B2RXH2 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
CYP11B1 P15538 2/20 0.35
CYP11B2 P19099 2/20 0.35

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
SCHEMBL1145511 0.83 PIK3CD (0.42) PSIP1LOXL2CA2CA1CA12
SCHEMBL5758401 0.83 PIK3CD (0.42) PSIP1LOXL2CA2CA1CA12
SCHEMBL2584663 0.83 PSIP1 (0.40) PSIP1LOXL2CA2CA1CA12
SCHEMBL20240393 0.81 HTR2A (0.38) PSIP1CA2CA1CA12CA4
SCHEMBL12409435 0.81 CA2 (0.57) PSIP1LOXL2CA2CA1CA12
Hydrochloric Acid SCHEMBL23144996 0.79 CA2 (0.55) PSIP1LOXL2CA2CA1CA12
SCHEMBL2642700 0.79 POLB (0.39) PSIP1LOXL2CA2CA1CA12
SCHEMBL3123376 0.79 PSIP1 (0.38) PSIP1LOXL2CA2CA1CA12
SCHEMBL12094938 0.78 CA2 (0.43) PSIP1LOXL2CA2CA1CA12
SCHEMBL18283328 0.77 P4HTM (0.53) CA2CA5AMAPTKDM4EGAA

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 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3418280-B1 COMPOUNDS AS MODULATORS OF ROR GAMMA BOEHRINGER INGELHEIM INT (DE) 2023-07-12 EP disclosed
US-11358967-B2 Substituted pyrazino[2,3-b]pyrazines and pyrazino[2,3-c]pyridazines as modulators of ROR gamma BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2022-06-14 US disclosed
US-20210171527-A1 COMPOUNDS AS MODULATORS OF ROR GAMMA BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2021-06-10 US disclosed
EP-3405470-B1 PYRAZINEDIHYDROPYRIMIDINONE OR PYRIDAZINEDIHYDROPYRIMIDINONE COMPOUNDS AS MODULATORS OF ROR GAMMA BOEHRINGER INGELHEIM INT (DE) 2020-07-15 EP disclosed
US-10450314-B2 Pteridine derivatives as modulators of ROR gamma BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2019-10-22 US disclosed
EP-3356366-B1 PTERIDINE DERIVATIVES AS MODULATORS OF ROR GAMMA BOEHRINGER INGELHEIM INT (DE) 2019-08-28 EP disclosed
EP-3131902-B1 COMPOUNDS AS MODULATORS OF ROR GAMMA BOEHRINGER INGELHEIM INT (DE) 2019-06-12 EP disclosed
US-20180022749-A1 COMPOUNDS AS MODULATORS OF ROR GAMMA BOEHRINGER INGELHEIM INT (DE) 2018-01-25 US disclosed
US-20180022749-A1 COMPOUNDS AS MODULATORS OF ROR GAMMA BOEHRINGER INGELHEIM INT (DE) 2018-01-25 US disclosed
WO-2017127375-A1 PYRAZINEDIHYDROPYRIMIDINONE OR PYRIDAZINEDIHYDROPYRIMIDINONE COMPOUNDS AS MODULATORS OF ROR GAMMA BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2017-07-27 WO disclosed
EP-2346868-B1 AZAINDAZOLE COMPOUNDS AS CCR1 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2016-01-27 EP disclosed
US-9242989-B2 Compounds as modulators of RORγ BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2016-01-26 US disclosed
US-9242989-B2 Compounds as modulators of RORγ BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2016-01-26 US disclosed
WO-2015160654-A1 COMPOUNDS AS MODULATORS OF ROR GAMMA BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-10-22 WO disclosed
US-20150291607-A1 COMPOUNDS AS MODULATORS OF ROR GAMMA BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-10-15 US disclosed
US-20150291607-A1 COMPOUNDS AS MODULATORS OF ROR GAMMA BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-10-15 US disclosed
US-8338610-B2 Pyridinyl compounds useful as intermediates BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-12-25 US disclosed
US-20120136158-A1 Pyridinyl Compounds Useful As Intermediates BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-31 US disclosed
US-20100093724-A1 Azaindazole Compounds As CCR1 Receptor Antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-15 US disclosed
WO-2010036632-A1 AZAINDAZOLE COMPOUNDS AS CCR1 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-01 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 (7 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-20100093724-A1 Azaindazole Compounds As CCR1 Receptor Antagonists CCR1, CCR3, CCR4 PSIP1 4704/4885LOXL2 3029/4885CA2 2686/4885
US-20180022749-A1 COMPOUNDS AS MODULATORS OF ROR GAMMA RORB, RORC, RORA PSIP1 2803/4885LOXL2 3783/4885CA2 2461/4885
US-20210171527-A1 COMPOUNDS AS MODULATORS OF ROR GAMMA RORC, RORB, RORA PSIP1 2746/4885LOXL2 3785/4885CA2 2453/4885
US-10450314-B2 Pteridine derivatives as modulators of ROR gamma RORB, RORC, RORA PSIP1 2041/4885LOXL2 4486/4885CA2 3321/4885
US-20150291607-A1 COMPOUNDS AS MODULATORS OF ROR GAMMA RORB, RORC, RORA PSIP1 2803/4885LOXL2 3783/4885CA2 2461/4885
US-20120136158-A1 Pyridinyl Compounds Useful As Intermediates CCR1, CCRL2, CCR4 PSIP1 3366/4885LOXL2 1706/4885CA2 3968/4885
US-11358967-B2 Substituted pyrazino[2,3-b]pyrazines and pyrazino[2,3-c]pyridazines as modulators of ROR gamma RORC, RORB, RORA PSIP1 1758/4885LOXL2 3898/4885CA2 2610/4885

“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.