SCHEMBL18650428

SCHEMBL18650428

Cc1ccc([C@@H](N)CO)nc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.42
NOS2 P35228 1/20 0.42
CCR1 P32246 1/20 0.40
CCR5 P51681 1/20 0.40
CCR8 P51685 1/20 0.40
HDAC6 Q9UBN7 1/20 0.40
ADRA2A P08913 5/20 0.39
ADRA2B P18089 5/20 0.39
ADRA2C P18825 5/20 0.39
PLAU P00749 1/20 0.39
MAPT P10636 2/20 0.35
RAB9A P51151 1/20 0.35
S1PR2 O95136 1/20 0.33
S1PR4 O95977 1/20 0.33
S1PR3 Q99500 1/20 0.33
XIAP P98170 1/20 0.33
BIRC2 Q13490 1/20 0.33
KDM4E B2RXH2 3/20 0.32
ALDH1A1 P00352 2/20 0.32
GAA P10253 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
SCHEMBL4536635 1.00 NOS3 (0.42) NOS3NOS2CCR1CCR5CCR8
SCHEMBL21728791 0.82 NOS3 (0.43) NOS3NOS2CCR1CCR5CCR8
SCHEMBL14647734 0.78 ADRA2A (0.37) ADRA2AADRA2BADRA2CKDM4E
SCHEMBL17827985 0.78 ESR1 (0.43) NOS3NOS2CCR1CCR5CCR8
SCHEMBL19445223 0.77 NOS3 (0.50) NOS3NOS2CCR1CCR5CCR8
SCHEMBL20447442 0.77 ADRA2A (0.39) ADRA2AADRA2BADRA2CPLAUS1PR2
SCHEMBL1440342 0.77 APLNR (0.45) HDAC6APLNR
SCHEMBL1440344 0.77 APLNR (0.45) HDAC6APLNR
SCHEMBL12460964 0.77 ADRA2A (0.39) ADRA2AADRA2BADRA2CPLAURAB9A
SCHEMBL15241001 0.77 ADRA2A (0.39) ADRA2AADRA2BADRA2CPLAURAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180222902-A1 DIHYDROPYRROLOPYRIDINE INHIBITORS OF ROR-GAMMA VITAE PHARMACEUTICALS, LLC 2018-08-09 US disclosed
US-9796710-B2 Dihydropyrrolopyridine inhibitors of ROR-gamma VITAE PHARMACEUTICALS, INC. (US) 2017-10-24 US disclosed
WO-2017068412-A1 BENZOLACTAM COMPOUNDS AS PROTEIN KINASE INHIBITORS OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2017-04-27 WO disclosed
US-20170081327-A1 DIHYDROPYRROLOPYRIDINE INHIBITORS OF ROR-GAMMA VITAE PHARMACEUTICALS, LLC 2017-03-23 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 (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-20180222902-A1 DIHYDROPYRROLOPYRIDINE INHIBITORS OF ROR-GAMMA RORC, RORB, RORA NOS3 3505/4885NOS2 3057/4885CCR1 426/4885
US-20170081327-A1 DIHYDROPYRROLOPYRIDINE INHIBITORS OF ROR-GAMMA RORC, RORB, RORA NOS3 3873/4885NOS2 3464/4885CCR1 590/4885

“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.