SCHEMBL10104320

SCHEMBL10104320

Cc1cc(N2CCN(CC3CC3)CC2)cc(C(F)(F)F)c1

nearest known ligand 0.53

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
FFAR4 Q5NUL3 2/20 0.53
NPSR1 Q6W5P4 1/20 0.50
ADRB1 P08588 1/20 0.42
KDM4E B2RXH2 1/20 0.42
MEN1 O00255 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2C19 P33261 1/20 0.42
KMT2A Q03164 1/20 0.42
ATM Q13315 1/20 0.42
DRD2 P14416 3/20 0.41
DRD3 P35462 3/20 0.41
PHGDH O43175 1/20 0.40
HTR1A P08908 1/20 0.40
HTR7 P34969 1/20 0.40

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
SCHEMBL17226500 0.83 DRD2 (0.49) FFAR4DRD2DRD3
SCHEMBL10104316 0.82 FFAR4 (0.48) FFAR4NPSR1ADRB1KDM4EMEN1
SCHEMBL10104322 0.80 ALDH1A1 (0.52) FFAR4ADRB1CYP1A2CYP3A4CYP2D6
SCHEMBL13648724 0.79 NPSR1 (0.75) NPSR1KDM4EMEN1CYP1A2CYP3A4
SCHEMBL10104428 0.79 FFAR4 (0.46) FFAR4NPSR1ADRB1KDM4EMEN1
SCHEMBL10104426 0.79 FFAR4 (0.48) FFAR4ADRB1CYP1A2CYP3A4CYP2D6
Hydrochloric Acid SCHEMBL10995121 0.78 NPSR1 (0.73) NPSR1KDM4EMEN1CYP1A2CYP3A4
Hydrochloric Acid SCHEMBL10988547 0.78 NPSR1 (0.73) NPSR1KDM4EMEN1CYP1A2CYP3A4
SCHEMBL10104383 0.78 FFAR4 (0.45) FFAR4NPSR1ADRB1MEN1CYP1A2
SCHEMBL428031 0.77 ADRB1 (0.50) FFAR4ADRB1PHGDH

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8889665-B2 Chemical compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-18 US disclosed
US-8778929-B2 Substituted heteroaryl inhibitors of B-RAF BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-15 US disclosed
US-8653087-B2 Pyrido [5, 4-D] pyrimidines as cell proliferation inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-02-18 US disclosed
US-20120094975-A1 PYRIDO [5, 4-D] PYRIMIDINES AS CELL PROLIFERATION INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-04-19 US disclosed
US-20110183952-A1 NEW CHEMICAL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-07-28 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-20110183952-A1 NEW CHEMICAL COMPOUNDS MKI67, CCNA1, CCNT1 FFAR4 4456/4885NPSR1 460/4885ADRB1 324/4885
US-20120094975-A1 PYRIDO [5, 4-D] PYRIMIDINES AS CELL PROLIFERATION INHIBITORS CCNT1, CCNA1, CCND1 FFAR4 2848/4885NPSR1 1418/4885ADRB1 1165/4885

“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.