SCHEMBL615876

SCHEMBL615876

C=CCC(NC(=O)O)c1cc(-c2ccc(C#N)cc2N)ccn1

nearest known ligand 0.33

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 4/20 0.33
GRM5 P41594 1/20 0.32
KDM4C Q9H3R0 1/20 0.32
MAP4K4 O95819 2/20 0.32
MINK1 Q8N4C8 1/20 0.32
TNIK Q9UKE5 1/20 0.32
F11 P03951 4/20 0.32
PSEN1 P49768 1/20 0.32
PSEN2 P49810 1/20 0.32
APH1B Q8WW43 1/20 0.32
NCSTN Q92542 1/20 0.32
APH1A Q96BI3 1/20 0.32
PSENEN Q9NZ42 1/20 0.32
EGLN2 Q96KS0 1/20 0.31
ADORA2A P29274 1/20 0.31
PTGDR2 Q9Y5Y4 1/20 0.31
KDR P35968 1/20 0.31
EGLN1 Q9GZT9 1/20 0.31
CYP19A1 P11511 1/20 0.30
CYP11B1 P15538 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
SCHEMBL615983 0.88 F11 (0.37) F11
SCHEMBL30194041 0.86 TACR1 (0.39)
SCHEMBL16910440 0.84 F11 (0.38) F11
SCHEMBL16910450 0.84 F11 (0.38) F11
SCHEMBL16910421 0.82 PPID (0.39) KDM4CMAP4K4MINK1F11
SCHEMBL18316522 0.82 PPID (0.39) KDM4CMAP4K4MINK1F11
SCHEMBL616133 0.82 ALDH1A1 (0.36) F11CYP19A1CYP11B1CYP11B2
SCHEMBL616132 0.82 ALDH1A1 (0.36) F11CYP19A1CYP11B1CYP11B2
SCHEMBL18690196 0.81 XDH (0.35) KCNH2GRM5MAP4K4MINK1TNIK
SCHEMBL16974676 0.81 F11 (0.42) F11PSEN1PSEN2APH1BNCSTN

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230058729-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2023-02-23 US disclosed
US-11136327-B2 Macrocycles as factor XIA inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2021-10-05 US disclosed
EP-3786165-A1 SYNTHETIC INTERMEDIATES FOR PRODUCING MACROCYCLES AS FACTOR XIA INHIBITORS Bristol-Myers Squibb Company (US) 2021-03-03 EP disclosed
EP-2534154-B1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2020-08-05 EP disclosed
US-20200087312-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB (US) 2020-03-19 US disclosed
US-20180022753-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-01-25 US disclosed
US-9802939-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-10-31 US disclosed
US-20150112058-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-04-23 US disclosed
US-8940720-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-01-27 US disclosed
US-20120041190-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-02-16 US 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 (6 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-20150112058-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 KCNH2 2142/4885GRM5 4273/4885KDM4C 1711/4885
US-20120041190-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 KCNH2 2142/4885GRM5 4273/4885KDM4C 1711/4885
US-20200087312-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 KCNH2 2142/4885GRM5 4273/4885KDM4C 1711/4885
US-11136327-B2 Macrocycles as factor XIA inhibitors TFPI, TFPI2, F11 KCNH2 2142/4885GRM5 4273/4885KDM4C 1711/4885
US-20180022753-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 KCNH2 2142/4885GRM5 4273/4885KDM4C 1711/4885
US-20230058729-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 KCNH2 2142/4885GRM5 4273/4885KDM4C 1711/4885

“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.