SCHEMBL5889588

SCHEMBL5889588

N[C@@H](Cc1ccccc1)C(=O)NCCNC(=O)c1cc2ccc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ccc6cc(C(=O)NCCNC(=O)[C@@H](N)Cc7ccccc7)[nH]c6c5)cc4c3)cc2[nH]1

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HDAC2 Q92769 4/20 0.48
EGFR P00533 2/20 0.45
PIK3CA P42336 2/20 0.45
ITGB3 P05106 1/20 0.44
ITGA2B P08514 1/20 0.44
ROCK2 O75116 1/20 0.44
NPC1 O15118 3/20 0.43
RAB9A P51151 3/20 0.43
KDM4E B2RXH2 1/20 0.43
MAPT P10636 1/20 0.43
LMNA P02545 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
PYGL P06737 2/20 0.42
CA2 P00918 1/20 0.42

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
SCHEMBL5889601 0.86 HDAC2 (0.44) HDAC2EGFRPIK3CAITGB3ITGA2B
SCHEMBL5890009 0.86 ITGB3 (0.44) HDAC2EGFRPIK3CAITGB3ITGA2B
SCHEMBL5889883 0.85 ITGB3 (0.47) HDAC2EGFRPIK3CAITGB3ITGA2B
SCHEMBL5889594 0.85 TERT (0.47) HDAC2ITGB3ITGA2BKDM4E
SCHEMBL5889665 0.84 ITGB3 (0.51) HDAC2ITGB3ITGA2BKDM4EMAPT
SCHEMBL5889980 0.84 TERT (0.51) HDAC2ITGB3ITGA2BKDM4E
SCHEMBL5889902 0.84 ITGB3 (0.46) HDAC2EGFRPIK3CAITGB3ITGA2B
SCHEMBL5889918 0.83 ITGB3 (0.46) HDAC2EGFRPIK3CAITGB3ITGA2B
SCHEMBL5889590 0.82 EGFR (0.42) HDAC2EGFRPIK3CAITGB3ITGA2B
SCHEMBL5889938 0.82 ITGB3 (0.49) ITGB3ITGA2B

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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7064218-B2 Aromatic compounds and poly(oxyalkylene) containing aromatic compounds possessing antibacterial, antifungal or antitumor activity GENELABS TECHNOLOGIES, INC. (US) 2006-06-20 US disclosed
US-6906103-B2 Compounds possessing antibacterial, antifungal or antitumor activity GENELABS TECHNOLOGIES, INC. (US) 2005-06-14 US disclosed
US-6849713-B2 Compounds possessing antibacterial, antifungal or antitumor activity GENELABS TECHNOLOGIES, INC. (US) 2005-02-01 US disclosed
US-20030212113-A1 Novel aromatic compounds and poly(oxyalkylene) containing aromatic compounds possessing antibacterial, antifungal or antitumor activity GLAXOSMITHKLINE LLC 2003-11-13 US disclosed
WO-2003057212-A1 POLYAMIDE DERIVATIVES POSSESSING ANTIBACTERIAL, ANTIFUNGAL OR ANTITUMOR ACTIVITY GENELABS TECHNOLOGIES, INC. (US) 2003-07-17 WO disclosed
US-20030119749-A1 Novel compounds possessing antibacterial, antifungal or antitumor activity SMITHKLINE BEECHAM CORPORATION 2003-06-26 US disclosed
EP-1294713-A2 COMPOUNDS POSSESSING ANTIBACTERIAL, ANTIFUNGAL OR ANTITUMOR ACTIVITY GENELABS TECHNOLOGIES, INC. (US) 2003-03-26 EP disclosed
US-20020037856-A1 Novel compounds possessing antibacterial, antifungal or antitumor activity GENELABS TECHNOLOGIES, INC. 2002-03-28 US disclosed
WO-2002000650-A2 NOVEL COMPOUNDS POSSESSING ANTIBACTERIAL, ANTIFUNGAL OR ANTITUMOR ACTIVITY GENELABS TECHNOLOGIES, INC. (US) 2002-01-03 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 (3 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-20030119749-A1 Novel compounds possessing antibacterial, antifungal or antitumor activity CYP51A1, MCL1, ERG28 HDAC2 1132/4885EGFR 923/4885PIK3CA 1012/4885
US-20020037856-A1 Novel compounds possessing antibacterial, antifungal or antitumor activity CYP51A1, MCL1, ERG28 HDAC2 1132/4885EGFR 923/4885PIK3CA 1012/4885
US-20030212113-A1 Novel aromatic compounds and poly(oxyalkylene) containing aromatic compounds possessing antibacterial, antifungal or antitumor activity TYR, CYP51A1, ODC1 HDAC2 2108/4885EGFR 212/4885PIK3CA 859/4885

“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.