SCHEMBL5889837

SCHEMBL5889837

NCC(N)CNCCNC(=O)c1cc2cc(NC(=O)c3ccc4[nH]c(C(=O)Nc5ccc6[nH]c(C(=O)NCCNCC(N)CN)cc6c5)cc4c3)ccc2[nH]1

nearest known ligand 0.48

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HDAC2 Q92769 4/20 0.48
ITGB3 P05106 10/20 0.44
ITGA2B P08514 10/20 0.44
ROCK2 O75116 1/20 0.44
NHERF1 O14745 1/20 0.43
PLD2 O14939 1/20 0.43
PLD1 Q13393 1/20 0.43
HRAS P01112 1/20 0.42
ESR1 P03372 1/20 0.42
ESR2 Q92731 1/20 0.42
PYGL P06737 1/20 0.41

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
SCHEMBL5889913 0.95 HDAC2 (0.44) HDAC2ITGB3ITGA2BROCK2NHERF1
SCHEMBL5889622 0.83 ITGB3 (0.53) HDAC2ITGB3ITGA2BROCK2NHERF1
SCHEMBL5889512 0.83 HDAC2 (0.50) HDAC2ITGB3ITGA2BROCK2NHERF1
SCHEMBL5889528 0.83 PYGL (0.48) HDAC2ITGB3ITGA2BNHERF1PLD2
SCHEMBL5889728 0.83 HDAC2 (0.49) HDAC2ITGB3ITGA2BROCK2NHERF1
SCHEMBL5889574 0.83 KDM4E (0.50) HDAC2NHERF1PLD2PLD1
SCHEMBL5889916 0.82 HDAC2 (0.48) HDAC2ITGB3ITGA2BNHERF1PLD2
SCHEMBL5677265 0.82 ITGB3 (0.54) HDAC2ITGB3ITGA2BNHERF1PLD2
SCHEMBL5889619 0.81 HDAC2 (0.49) HDAC2ITGB3ITGA2BROCK2NHERF1
SCHEMBL5889839 0.81 HDAC2 (0.56) HDAC2ITGB3ITGA2BROCK2NHERF1

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-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
WO-2002000650-A9 NOVEL COMPOUNDS POSSESSING ANTIBACTERIAL, ANTIFUNGAL OR ANTITUMOR ACTIVITY GENELABS TECH INC (US) 2003-03-06 WO disclosed
US-20020037856-A1 Novel compounds possessing antibacterial, antifungal or antitumor activity GENELABS TECHNOLOGIES, INC. 2002-03-28 US 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 1132/4885ITGB3 4164/4885ITGA2B 4289/4885
US-20020037856-A1 Novel compounds possessing antibacterial, antifungal or antitumor activity CYP51A1, MCL1, ERG28 HDAC2 1132/4885ITGB3 4164/4885ITGA2B 4289/4885
US-20030212113-A1 Novel aromatic compounds and poly(oxyalkylene) containing aromatic compounds possessing antibacterial, antifungal or antitumor activity TYR, CYP51A1, ODC1 HDAC2 2108/4885ITGB3 4485/4885ITGA2B 4757/4885

“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.