SCHEMBL3014335

SCHEMBL3014335

COC(=O)c1ccc(C#CC#Cc2ccc(CN(C(=O)OC(C)(C)C)C3CC3)cc2)cc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC6 Q9UBN7 4/20 0.43
HDAC8 Q9BY41 3/20 0.43
HDAC3 O15379 2/20 0.43
NSD2 O96028 1/20 0.41
KDM1A O60341 2/20 0.40
HSD11B1 P28845 1/20 0.40
NR1H4 Q96RI1 1/20 0.39
GPR119 Q8TDV5 1/20 0.38
HDAC1 Q13547 2/20 0.38
HDAC2 Q92769 1/20 0.38
NCOR2 Q9Y618 1/20 0.38
UBE2M P61081 1/20 0.38
DCUN1D1 Q96GG9 1/20 0.38
GCGR P47871 2/20 0.38
ALDH1A1 P00352 2/20 0.37
MAPT P10636 2/20 0.37
MC4R P32245 1/20 0.37
MC5R P33032 1/20 0.37
MC3R P41968 1/20 0.37
MEN1 O00255 1/20 0.37

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
SCHEMBL18617685 0.91 HDAC6 (0.49) HDAC6HDAC8HDAC3KDM1AHSD11B1
SCHEMBL13244819 0.89 NSD2 (0.42) HDAC6HDAC8HDAC3NSD2KDM1A
SCHEMBL13267489 0.88 GPR119 (0.48) HDAC6HDAC8HDAC3KDM1AHSD11B1
SCHEMBL2659959 0.87 HDAC6 (0.46) HDAC6HDAC8HDAC3KDM1AHSD11B1
SCHEMBL2659961 0.87 HDAC6 (0.46) HDAC6HDAC8HDAC3KDM1AHSD11B1
SCHEMBL28137807 0.87 HSD11B1 (0.47) HDAC6HDAC8HDAC3NSD2KDM1A
SCHEMBL4080825 0.86 ALDH1A1 (0.49) HDAC6HDAC8HDAC3GCGRALDH1A1
SCHEMBL4080828 0.86 ALDH1A1 (0.49) HDAC6HDAC8HDAC3GCGRALDH1A1
SCHEMBL2401141 0.85 MEN1 (0.46) HDAC6HDAC8HDAC3KDM1AHSD11B1
SCHEMBL18173052 0.85 HDAC6 (0.44) HDAC6HDAC8HDAC3KDM1AHSD11B1

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
US-9617256-B2 Antibacterial agents ACHAOGEN, INC. (US) 2017-04-11 US disclosed
US-9617256-B2 Antibacterial agents ACHAOGEN, INC. (US) 2017-04-11 US disclosed
US-20170088549-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. 2017-03-30 US disclosed
EP-2170814-B1 ANTIBACTERIAL AGENTS ACHAOGEN INC (US) 2016-08-17 EP disclosed
US-20100190766-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. (US) 2010-07-29 US disclosed
US-20100190766-A1 ANTIBACTERIAL AGENTS ACHAOGEN, INC. (US) 2010-07-29 US disclosed
WO-2008154642-A2 ANTIBACTERIAL AGENTS ACHAOGEN, INC. (US) 2008-12-18 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 (2 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-20170088549-A1 ANTIBACTERIAL AGENTS MRPL21, SI, ABCB11 HDAC6 552/4885HDAC8 1902/4885HDAC3 1758/4885
US-20100190766-A1 ANTIBACTERIAL AGENTS MRPL21, SI, ABCB11 HDAC6 552/4885HDAC8 1902/4885HDAC3 1758/4885

“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.