SCHEMBL3712781

SCHEMBL3712781

CC(C)CC(C(=O)O)N(CCc1cncn1COCc1ccccc1)C(=O)O

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP11B1 P15538 8/20 0.41
CYP11B2 P19099 8/20 0.41
ACE2 Q9BYF1 4/20 0.34
ACE P12821 3/20 0.34
MMP1 P03956 3/20 0.32
MMP3 P08254 3/20 0.32
CYP1A2 P05177 2/20 0.32
CYP3A4 P08684 2/20 0.32
GABRA1 P14867 2/20 0.32
GABRB2 P47870 2/20 0.32
LMNA P02545 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
ABCB11 O95342 1/20 0.32
GABRA2 P47869 1/20 0.32
CTSB P07858 1/20 0.32
ALDH1A1 P00352 1/20 0.32
POLB P06746 1/20 0.32
MMP2 P08253 1/20 0.31
MMP7 P09237 1/20 0.31

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
SCHEMBL3711705 0.86 CYP11B1 (0.41) CYP11B1CYP11B2ACE2ACEMMP1
SCHEMBL7381299 0.83 CYP11B1 (0.43) CYP11B1CYP11B2ACE2ACE
SCHEMBL22654375 0.81 ACE2 (0.36) CYP11B1CYP11B2ACE2ACEMMP1
SCHEMBL3704205 0.80 CYP11B1 (0.42) CYP11B1CYP11B2ACE2ACEALDH1A1
SCHEMBL3715232 0.80 CYP11B1 (0.39) CYP11B1CYP11B2ACE2ACE
SCHEMBL7375020 0.80 CYP11B1 (0.39) CYP11B1CYP11B2ACE2ACE
SCHEMBL3714337 0.79 CYP11B1 (0.41) CYP11B1CYP11B2ACE2ACECYP2C9
SCHEMBL3681437 0.79 ACE2 (0.48) CYP11B1CYP11B2ACE2ACECYP3A4
SCHEMBL3710371 0.79 CYP11B1 (0.41) CYP11B1CYP11B2ACE2ACE
SCHEMBL3715181 0.79 ACE2 (0.43) CYP11B1CYP11B2ACE2ACE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010093804-A1 ACE2 INHIBITORS FOR REDUCING GASTROINTESTINAL ADVERSE EFFECTS OF CYTOTOXIC AGENTS ORE PHARMACEUTICALS, INC. (US) 2010-08-19 WO claimed
WO-2009049022-A1 METHOD FOR TREATMENT OF PANCREATITIS ORE PHARMACEUTICALS INC. (US) 2009-04-16 WO claimed
EP-3717077-A1 METHODS FOR MODULATING PIGMENTATION BY ANGIOTENSIN-CONVERTING ENZYME 2 MODULATION Max-Delbrück-Centrum für Molekulare Medizin in der Helmholtz-Gemeinschaft (DE) 2020-10-07 EP disclosed