SCHEMBL3113544

SCHEMBL3113544

O=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NC3CC3)nn2)c(C#CCCc2ccccc2)c1

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ACKR3 P25106 1/20 0.38
TTK P33981 2/20 0.37
DRD4 P21917 3/20 0.36
BRD4 O60885 2/20 0.35
MAPK14 Q16539 2/20 0.35
MIF P14174 2/20 0.35
SMYD2 Q9NRG4 1/20 0.34
PRKAB2 O43741 1/20 0.34
PRKAG1 P54619 1/20 0.34
PRKAA2 P54646 1/20 0.34
PRKAA1 Q13131 1/20 0.34
PRKAG3 Q9UGI9 1/20 0.34
PRKAG2 Q9UGJ0 1/20 0.34
PRKAB1 Q9Y478 1/20 0.34
MAPK11 Q15759 1/20 0.34
HPGDS O60760 1/20 0.33
SMYD3 Q9H7B4 1/20 0.33
GLS O94925 1/20 0.33
NAPEPLD Q6IQ20 1/20 0.33

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
SCHEMBL3113760 0.90 TTK (0.40) ACKR3TTKDRD4BRD4MAPK14
SCHEMBL3107197 0.90 ACKR3 (0.41) ACKR3TTKMAPK14MAPK11SMYD3
SCHEMBL3112730 0.88 ACKR3 (0.40) ACKR3TTKMAPK14MAPK11SMYD3
SCHEMBL3109077 0.88 ACKR3 (0.42) ACKR3TTKMAPK14MAPK11SMYD3
SCHEMBL13182864 0.86 ACKR3 (0.41) ACKR3TTKDRD4BRD4MAPK14
SCHEMBL3109565 0.84 DRD4 (0.41) ACKR3DRD4BRD4MAPK14MIF
SCHEMBL3115572 0.84 GRM5 (0.42) ACKR3TTKDRD4SMYD3GLS
SCHEMBL3099940 0.82 ACKR3 (0.39) ACKR3DRD4BRD4MAPK14PRKAB2
SCHEMBL3109536 0.79 ACKR3 (0.45) ACKR3MAPK14MAPK11SMYD3GLS
SCHEMBL13182966 0.79 ACKR3 (0.43) ACKR3MAPK14MAPK11SMYD3GLS

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-7803822-B2 Triazole derivative and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-28 US disclosed
US-7803822-B2 Triazole derivative and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-09-28 US disclosed
US-20090105253-A1 Triazole Derivative and Use Thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-04-23 US disclosed
US-20090105253-A1 Triazole Derivative and Use Thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-04-23 US disclosed
EP-1867331-A1 TRIAZOLE DERIVATIVE AND THE USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2007-12-19 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 (1 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-20090105253-A1 Triazole Derivative and Use Thereof F2R, HRH4, F2RL3 ACKR3 122/4885TTK 2591/4885DRD4 2160/4885

“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.