SCHEMBL3107189

SCHEMBL3107189

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

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ACKR3 P25106 4/20 0.42
GLS O94925 1/20 0.39
MAPK14 Q16539 4/20 0.37
LIPG Q9Y5X9 2/20 0.36
SMYD3 Q9H7B4 2/20 0.36
CYP2C9 P11712 1/20 0.36
LGALS3 P17931 2/20 0.35
HPGD P15428 1/20 0.34
NOTUM Q6P988 1/20 0.33
RIPK1 Q13546 1/20 0.33
ABL1 P00519 1/20 0.33
BCR P11274 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
SCHEMBL3115592 0.99 ACKR3 (0.41) ACKR3GLSMAPK14LIPGSMYD3
SCHEMBL3114865 0.97 ACKR3 (0.42) ACKR3GLSMAPK14LIPGSMYD3
SCHEMBL13182966 0.94 ACKR3 (0.43) ACKR3GLSMAPK14LIPGSMYD3
SCHEMBL3109565 0.91 DRD4 (0.41) ACKR3GLSMAPK14RIPK1
SCHEMBL13182992 0.90 ACKR3 (0.44) ACKR3GLSMAPK14SMYD3CYP2C9
SCHEMBL3112673 0.88 ACKR3 (0.41) ACKR3GLSMAPK14SMYD3CYP2C9
SCHEMBL13182864 0.87 ACKR3 (0.41) ACKR3MAPK14SMYD3RIPK1
SCHEMBL3109536 0.84 ACKR3 (0.45) ACKR3GLSMAPK14LIPGSMYD3
SCHEMBL3112730 0.83 ACKR3 (0.40) ACKR3GLSMAPK14LIPGSMYD3
SCHEMBL3106694 0.82 ACKR3 (0.42) ACKR3GLSMAPK14SMYD3HPGD

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 7 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-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
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 122/4885GLS 2923/4885MAPK14 1769/4885

“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.