SCHEMBL3291997

SCHEMBL3291997

Nc1ncc(C(F)(F)F)cc1C#Cc1ccccc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.42
SMN1; SMN2 Q16637 3/20 0.42
MAPT P10636 3/20 0.42
KDM4E B2RXH2 3/20 0.42
CYP1A2 P05177 2/20 0.42
CYP3A4 P08684 2/20 0.42
CYP2C19 P33261 2/20 0.42
HPGD P15428 2/20 0.42
MAP4K3 Q8IVH8 1/20 0.42
MEN1 O00255 1/20 0.42
NPC1 O15118 1/20 0.42
CYP2C9 P11712 1/20 0.42
KMT2A Q03164 1/20 0.42
HSD17B10 Q99714 1/20 0.42
GRM5 P41594 2/20 0.42
PTPN1 P18031 2/20 0.40
PTPN11 Q06124 2/20 0.40
DHFR P00374 1/20 0.38
PLAU P00749 1/20 0.38
PLAT P00750 1/20 0.38

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
SCHEMBL16982151 0.87 GRM5 (0.40) ALDH1A1SMN1; SMN2CYP1A2CYP3A4CYP2C19
SCHEMBL18952096 0.80 MAP4K3 (0.47) ALDH1A1SMN1; SMN2MAPTKDM4ECYP1A2
SCHEMBL6433774 0.76 PLAU (0.61) ALDH1A1SMN1; SMN2MAPTKDM4ECYP1A2
SCHEMBL6488811 0.76 MAPT (0.46) ALDH1A1SMN1; SMN2MAPTKDM4ECYP1A2
SCHEMBL17540774 0.76 ALDH1A1 (0.55) ALDH1A1SMN1; SMN2MAPTKDM4ECYP1A2
SCHEMBL1714544 0.75 ALDH1A1 (0.39) ALDH1A1SMN1; SMN2KDM4ECYP1A2CYP3A4
SCHEMBL582977 0.74 ALDH1A1 (0.46) ALDH1A1SMN1; SMN2KDM4EMEN1KMT2A
SCHEMBL15907689 0.73 MAPT (0.42) ALDH1A1SMN1; SMN2MAPTKDM4ECYP1A2
SCHEMBL1477141 0.72 GRM5 (0.50) ALDH1A1GRM5PTPN1APP
Pyridine SCHEMBL16667596 0.72 CYP11B1 (0.42) ALDH1A1SMN1; SMN2MAPTKDM4ECYP3A4

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-20100266539-A1 CHEMOKINE RECEPTOR ANTAGONIST AND MEDICAL USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2010-10-21 US disclosed
US-7732442-B2 Chemokine receptor antagonist and medical use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2010-06-08 US disclosed
US-20070254886-A1 Chemokine Receptor Antagonist and Medical Use Thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2007-11-01 US disclosed
EP-1661889-A1 CHEMOKINE RECEPTOR ANTAGONIST AND MEDICAL USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2006-05-31 EP 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-20100266539-A1 CHEMOKINE RECEPTOR ANTAGONIST AND MEDICAL USE THEREOF CCR5, CCR4, CCR1 ALDH1A1 2497/4885SMN1; SMN2 2959/4885MAPT 3879/4885
US-20070254886-A1 Chemokine Receptor Antagonist and Medical Use Thereof CCR5, CCR4, CCR1 ALDH1A1 2497/4885SMN1; SMN2 2959/4885MAPT 3879/4885

“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.