SCHEMBL5018250

SCHEMBL5018250

NCCN(CCN)C(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BDKRB2 P30411 1/20 0.44
KLKB1 P03952 1/20 0.41
SCN9A Q15858 1/20 0.41
CTNNB1 P35222 8/20 0.40
HDAC4 P56524 3/20 0.40
HDAC1 Q13547 3/20 0.40
HDAC3 O15379 2/20 0.39
HDAC7 Q8WUI4 2/20 0.39
HDAC2 Q92769 2/20 0.39
HDAC10 Q969S8 2/20 0.39
HDAC11 Q96DB2 2/20 0.39
HDAC8 Q9BY41 2/20 0.39
HDAC6 Q9UBN7 2/20 0.39
HDAC9 Q9UKV0 2/20 0.39
HDAC5 Q9UQL6 2/20 0.39
ADCY6 O43306 1/20 0.39
ADCY3 O60266 1/20 0.39
ADCY9 O60503 1/20 0.39
ADCY5 O95622 1/20 0.39
ADCY8 P40145 1/20 0.39

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
SCHEMBL13991994 0.97 BDKRB2 (0.43) BDKRB2KLKB1SCN9ACTNNB1HDAC4
SCHEMBL5018179 0.90 MCHR1 (0.44) BDKRB2SCN9ACTNNB1HDAC4HDAC1
SCHEMBL5018101 0.90 MCHR1 (0.44) BDKRB2SCN9ACTNNB1HDAC4HDAC1
SCHEMBL5018158 0.90 MCHR1 (0.44) BDKRB2SCN9ACTNNB1HDAC4HDAC1
SCHEMBL5024650 0.90 HDAC1 (0.42) BDKRB2KLKB1SCN9ACTNNB1HDAC4
SCHEMBL13289904 0.88 MCHR1 (0.43) BDKRB2SCN9ACTNNB1HDAC4HDAC1
SCHEMBL5018200 0.88 KLKB1 (0.40) KLKB1CTNNB1USP30CDH1TCF7
SCHEMBL13991996 0.88 MCHR1 (0.43) BDKRB2SCN9ACTNNB1HDAC4HDAC1
SCHEMBL13289878 0.88 MCHR1 (0.43) BDKRB2SCN9ACTNNB1HDAC4HDAC1
SCHEMBL5018244 0.86 MCHR1 (0.42) BDKRB2SCN9ACTNNB1HDAC4HDAC1

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 8 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
US-20080318957-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2008-12-25 US disclosed
US-20080318957-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2008-12-25 US disclosed
WO-2008141010-A2 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF MPEX PHARMACEUTICALS, INC. (US) 2008-11-20 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 (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-20100152098-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 BDKRB2 3317/4885KLKB1 2848/4885SCN9A 2910/4885
US-20080318957-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 BDKRB2 3317/4885KLKB1 2848/4885SCN9A 2910/4885

“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.