SCHEMBL5018124

SCHEMBL5018124

NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 5/20 0.44
HDAC4 P56524 4/20 0.44
HDAC3 O15379 3/20 0.44
HDAC7 Q8WUI4 3/20 0.44
HDAC2 Q92769 3/20 0.44
HDAC10 Q969S8 3/20 0.44
HDAC11 Q96DB2 3/20 0.44
HDAC8 Q9BY41 3/20 0.44
HDAC6 Q9UBN7 3/20 0.44
HDAC9 Q9UKV0 3/20 0.44
HDAC5 Q9UQL6 3/20 0.44
SCN9A Q15858 1/20 0.43
RAB9A P51151 4/20 0.43
KDM4E B2RXH2 3/20 0.43
SMN1; SMN2 Q16637 3/20 0.43
MAPT P10636 2/20 0.43
MEN1 O00255 1/20 0.43
ALDH1A1 P00352 1/20 0.43
PKM P14618 1/20 0.43
KMT2A Q03164 1/20 0.43

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
SCHEMBL5018102 1.00 HDAC1 (0.44) HDAC1HDAC4HDAC3HDAC7HDAC2
SCHEMBL5018201 1.00 HDAC1 (0.44) HDAC1HDAC4HDAC3HDAC7HDAC2
SCHEMBL5018359 0.97 HDAC1 (0.43) HDAC1HDAC4HDAC3HDAC7HDAC2
SCHEMBL5018154 0.95 HDAC1 (0.45) HDAC1HDAC4HDAC3HDAC7HDAC2
SCHEMBL5018399 0.94 HDAC1 (0.44) HDAC1HDAC4HDAC3HDAC7HDAC2
SCHEMBL5018464 0.93 RAB9A (0.42) HDAC1HDAC4HDAC3HDAC7HDAC2
SCHEMBL5025879 0.93 BDKRB2 (0.46) HDAC1HDAC4HDAC3HDAC7HDAC2
SCHEMBL5018255 0.92 TRPV1 (0.44) HDAC1HDAC4HDAC3HDAC7HDAC2
SCHEMBL13991926 0.92 SCN9A (0.47) HDAC1HDAC4HDAC3HDAC7HDAC2
SCHEMBL5018465 0.92 HDAC1 (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 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 HDAC1 852/4885HDAC4 653/4885HDAC3 1047/4885
US-20080318957-A1 POLYBASIC BACTERIAL EFFLUX PUMP INHIBITORS AND THERAPEUTIC USES THEREOF ABCB11, ABCB1, SLC47A1 HDAC1 852/4885HDAC4 653/4885HDAC3 1047/4885

“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.