SCHEMBL5018701

SCHEMBL5018701

NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](O)c1ccc(C(F)(F)F)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TRPM8 Q7Z2W7 3/20 0.42
HDAC1 Q13547 6/20 0.40
HDAC4 P56524 2/20 0.40
HDAC3 O15379 1/20 0.40
HDAC7 Q8WUI4 1/20 0.40
HDAC2 Q92769 1/20 0.40
HDAC10 Q969S8 1/20 0.40
HDAC11 Q96DB2 1/20 0.40
HDAC8 Q9BY41 1/20 0.40
HDAC6 Q9UBN7 1/20 0.40
HDAC9 Q9UKV0 1/20 0.40
HDAC5 Q9UQL6 1/20 0.40
ROCK2 O75116 1/20 0.39
MEF2D Q14814 1/20 0.38
PABPC1 P11940 1/20 0.38
NPC1 O15118 2/20 0.37
POLB P06746 2/20 0.37
MEN1 O00255 1/20 0.37
MAPT P10636 1/20 0.37
KMT2A Q03164 1/20 0.37

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
SCHEMBL5018666 0.93 TRPM8 (0.41) TRPM8HDAC1HDAC4HDAC3HDAC7
SCHEMBL13290497 0.91 TRPM8 (0.39) TRPM8HDAC1HDAC4HDAC3HDAC7
SCHEMBL10271515 0.90 MCHR1 (0.42) HDAC1HDAC4HDAC3HDAC7HDAC2
SCHEMBL5018138 0.90 MCHR1 (0.42) HDAC1HDAC4HDAC3HDAC7HDAC2
SCHEMBL13289885 0.88 MCHR1 (0.41) HDAC1HDAC4HDAC3HDAC7HDAC2
SCHEMBL5018571 0.86 TRPM8 (0.39) TRPM8HDAC1HDAC4HDAC3HDAC7
SCHEMBL5018572 0.86 HDAC1 (0.43) TRPM8HDAC1HDAC4HDAC3HDAC7
SCHEMBL5018454 0.86 TRPM8 (0.42) TRPM8HDAC1HDAC4HDAC3HDAC7
SCHEMBL5018614 0.84 TRPM8 (0.44) TRPM8HDAC1HDAC4HDAC3HDAC7
SCHEMBL5018377 0.83 CNR1 (0.42) HDAC1HDAC4HDAC3HDAC7HDAC2

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-8178490-B2 Polybasic bacterial efflux pump inhibitors and therapeutic uses thereof REMPEX PHARMACEUTICALS, INC. (US) 2012-05-15 US disclosed
US-8178490-B2 Polybasic bacterial efflux pump inhibitors and therapeutic uses thereof REMPEX PHARMACEUTICALS, INC. (US) 2012-05-15 US disclosed
US-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2010-06-17 US disclosed
US-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2010-06-17 US disclosed
WO-2010054102-A2 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2010-05-14 WO 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-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 TRPM8 2730/4885HDAC1 852/4885HDAC4 653/4885

“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.