SCHEMBL4622802

SCHEMBL4622802

COC(=O)CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C

nearest known ligand 0.68

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PDE5A O76074 12/20 0.68
PDE1A P54750 3/20 0.68
PDE1B Q01064 3/20 0.68
PDE1C Q14123 3/20 0.68
CYP1A2 P05177 2/20 0.68
CYP2C19 P33261 2/20 0.68
MEN1 O00255 1/20 0.68
CYP3A4 P08684 1/20 0.68
TSHR P16473 1/20 0.68
BLM P54132 1/20 0.68
KMT2A Q03164 1/20 0.68
PDE2A O00408 3/20 0.58
PDE3B Q13370 4/20 0.52
PDE3A Q14432 4/20 0.52
ADORA1 P30542 1/20 0.50
ALDH1A1 P00352 1/20 0.48

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
SCHEMBL3860921 0.85 ALDH1A1 (0.65) CYP1A2CYP2C19CYP3A4ALDH1A1
SCHEMBL9160664 0.82 PDE5A (0.44) PDE5APDE1APDE1BPDE1CCYP1A2
SCHEMBL10960178 0.81 PDE5A (0.70) PDE5APDE1APDE1BPDE1CCYP1A2
SCHEMBL7089133 0.81 PDE5A (0.70) PDE5APDE1APDE1BPDE1CCYP1A2
SCHEMBL4622439 0.81 PDE5A (0.73) PDE5APDE1APDE1BPDE1CCYP1A2
SCHEMBL7402437 0.80 PDE5A (0.97) PDE5APDE1APDE1BPDE1CCYP1A2
SCHEMBL2917588 0.80 PDE5A (0.74) PDE5APDE1APDE1BPDE1CCYP1A2
SCHEMBL14889319 0.76 PDE5A (1.00) PDE5APDE1APDE1BPDE1CCYP1A2
SCHEMBL3390598 0.74 CYP1A2 (0.60) PDE5APDE1APDE1BPDE1CCYP1A2
SCHEMBL897036 0.74 PDE1A (1.00) PDE5APDE1APDE1BPDE1CCYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0502043-B1 UTILIZATION OF XANTHINES, OPTIONALLY INCORPORATED IN LIPOSOMES IN ORDER TO HELP THE PIGMENTATION OF SKIN OR HAIR LVMH RECH (FR) 1995-03-01 EP claimed
EP-0502043-A1 UTILIZATION OF XANTHINES, OPTIONALLY INCORPORATED IN LIPOSOMES IN ORDER TO HELP THE PIGMENTATION OF SKIN OR HAIR. LVMH RECH (FR) 1992-09-09 EP claimed
WO-1991007945-A1 UTILIZATION OF XANTHINES, OPTIONALLY INCORPORATED IN LIPOSOMES IN ORDER TO HELP THE PIGMENTATION OF SKIN OR HAIR LVMH RECHERCHE (FR) 1991-06-13 WO claimed
EP-1904020-A2 NEW SLIMMING COSMETIC COMPOSITIONS Sederma S.A.S. (FR) 2008-04-02 EP disclosed
WO-2007010478-A2 SLIMMING COSMETIC COMPOSITIONS SEDERMA (FR) 2007-01-25 WO disclosed
US-5470579-A Xanthines, optionally incorporated in liposomes, for promoting skin or hair pigmentation LVMH, RECHERCHE (FR) 1995-11-28 US disclosed
EP-0502043-B1 UTILIZATION OF XANTHINES, OPTIONALLY INCORPORATED IN LIPOSOMES IN ORDER TO HELP THE PIGMENTATION OF SKIN OR HAIR LVMH RECH (FR) 1995-03-01 EP disclosed