SCHEMBL7253013

SCHEMBL7253013

CC(C)CCn1cc(-c2c(C(N)=O)ccc(C(N)=O)c2-c2cc(C(=O)NCCC3=NCCCN3)n(CCC(C)C)c2)cc1C(=O)NCCC1=NCCCN1

nearest known ligand 0.35

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ADRA1A P35348 9/20 0.35
ADRA1D P25100 8/20 0.35
ADRA1B P35368 8/20 0.35
PARP1 P09874 2/20 0.33
JAK2 O60674 1/20 0.32
JAK1 P23458 1/20 0.32
TYK2 P29597 1/20 0.32
JAK3 P52333 1/20 0.32
MEN1 O00255 2/20 0.31
KMT2A Q03164 2/20 0.31
LMNA P02545 1/20 0.31
HTT P42858 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
HPGD P15428 1/20 0.31
TP53 P04637 1/20 0.30
RPS6KA2 Q15349 1/20 0.30

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
SCHEMBL7253017 0.81 RPS6KA2 (0.33) ADRA1AADRA1DADRA1BMEN1KMT2A
SCHEMBL5889469 0.80 RPS6KA2 (0.41) MEN1KMT2AALDH1A1RPS6KA2
SCHEMBL7253018 0.78
SCHEMBL7252709 0.69 TERT (0.40) JAK2JAK1TYK2JAK3MEN1
SCHEMBL5891993 0.60 MAOA (0.41) ADRA1AADRA1DADRA1B
SCHEMBL5889470 0.60 RPS6KA2 (0.42) MEN1KMT2ALMNANPSR1ALDH1A1
SCHEMBL6491631 0.59 LMNA (0.36) MEN1KMT2ALMNAHTTSMN1; SMN2
Hydrochloric Acid SCHEMBL7542296 0.58 ITGB3 (0.36)
SCHEMBL5889536 0.58 TERT (0.42) MEN1KMT2ALMNAHTTSMN1; SMN2
Hydrochloric Acid SCHEMBL7540448 0.58 WDR5 (0.36) KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2002000650-A9 NOVEL COMPOUNDS POSSESSING ANTIBACTERIAL, ANTIFUNGAL OR ANTITUMOR ACTIVITY GENELABS TECH INC (US) 2003-03-06 WO disclosed