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Sugi Predict / Compounds / SCHEMBL3109536

SCHEMBL3109536

SCHEMBL3109536

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

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ACKR3 P25106 8/20 0.45
▸ SMYD3 Q9H7B4 2/20 0.40
▸ GLS O94925 1/20 0.38
▸ HPGD P15428 1/20 0.38
▸ CYP2C9 P11712 2/20 0.37
▸ MAPK14 Q16539 2/20 0.37
▸ NOTUM Q6P988 1/20 0.36
▸ WDR5 P61964 1/20 0.36
▸ BUB1 O43683 1/20 0.35
▸ PRKACG P22612 1/20 0.35
▸ MAPKAPK2 P49137 1/20 0.35
▸ MAPK11 Q15759 1/20 0.35
▸ ACSL5 Q9ULC5 1/20 0.35
▸ STK24 Q9Y6E0 1/20 0.35
▸ POLB P06746 1/20 0.35
▸ LIPG Q9Y5X9 1/20 0.34
▸ TAS1R3 Q7RTX0 1/20 0.34
▸ TAS1R1 Q7RTX1 1/20 0.34
▸ TAS1R2 Q8TE23 1/20 0.34

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
SCHEMBL13182992 0.88 ACKR3 (0.44) ACKR3SMYD3GLSHPGDCYP2C9
SCHEMBL3115127 0.87 ACKR3 (0.45) ACKR3SMYD3HPGDCYP2C9MAPK14
SCHEMBL13182966 0.86 ACKR3 (0.43) ACKR3SMYD3GLSHPGDCYP2C9
SCHEMBL3114182 0.86 NOTUM (0.45) MAPK14NOTUM
SCHEMBL3116074 0.85 NOTUM (0.46) MAPK14NOTUM
SCHEMBL3114865 0.84 ACKR3 (0.42) ACKR3SMYD3GLSHPGDCYP2C9
SCHEMBL3109077 0.84 ACKR3 (0.42) ACKR3SMYD3GLSHPGDCYP2C9
SCHEMBL3107189 0.84 ACKR3 (0.42) ACKR3SMYD3GLSHPGDCYP2C9
SCHEMBL3115592 0.83 ACKR3 (0.41) ACKR3SMYD3GLSHPGDCYP2C9
SCHEMBL13182864 0.83 ACKR3 (0.41) ACKR3SMYD3MAPK14MAPK11

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 122/4885SMYD3 4007/4885GLS 2923/4885

“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.