SCHEMBL9942887

SCHEMBL9942887

COC(=O)C(=O)Oc1c(C(=O)NCc2ccc(F)cc2)nc2n(c1=O)CC1(COS(=O)(=O)c3ccc(C)cc3)CCC2(N(C)C(=O)C(=O)OC)CC1

nearest known ligand 0.34

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.34
ALDH1A1 P00352 1/20 0.34
PKM P14618 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
TP53 P04637 2/20 0.34
CYP2C9 P11712 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
POLB P06746 1/20 0.33
RXFP1 Q9HBX9 2/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
MAPT P10636 2/20 0.30
LMNA P02545 2/20 0.30
KMT2A Q03164 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
SCHEMBL9942963 0.88 POLB (0.31) POLB
SCHEMBL9942907 0.86 CYP2C9 (0.46) KCNH2ALDH1A1PKMTDP1TP53
SCHEMBL9904915 0.80 CYP2C9 (0.38) KCNH2CYP2C9
SCHEMBL9942948 0.77 KCNH2 (0.43) KCNH2ALDH1A1PKMTDP1TP53
SCHEMBL9942931 0.74 KCNH2 (0.34) KCNH2CYP2C9
SCHEMBL9942949 0.73 CYP2C9 (0.34) CYP2C9
SCHEMBL9901046 0.71 CYP2C9 (0.37) KCNH2CYP2C9
SCHEMBL14119111 0.71 CYP2C9 (0.53) KCNH2ALDH1A1CYP2C9L3MBTL1SMN1; SMN2
SCHEMBL9942869 0.71 MMP13 (0.35) KCNH2PKMTDP1TP53CYP2C9
SCHEMBL9942971 0.71 KCNH2 (0.35) KCNH2PKMTDP1TP53CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8835411-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-16 US disclosed
US-8835411-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-16 US disclosed
US-20120309698-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2012-12-06 US disclosed
US-20120309698-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2012-12-06 US disclosed
WO-2012078834-A1 HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2012-06-14 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 (1 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-20120309698-A1 HIV Integrase Inhibitors DNTT, POLB, UNG KCNH2 3969/4885ALDH1A1 539/4885PKM 2659/4885

“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.