SCHEMBL2054670

SCHEMBL2054670

CC(C)(C)c1ccc2c(N)ncnc2c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PI4KA P42356 3/20 0.48
PI4K2B Q8TCG2 3/20 0.48
PI4K2A Q9BTU6 3/20 0.48
PI4KB Q9UBF8 3/20 0.48
DGAT1 O75907 2/20 0.42
MAP4K4 O95819 9/20 0.40
PIK3CD O00329 1/20 0.40
PIK3CA P42336 1/20 0.40
PIK3CB P42338 1/20 0.40
PIK3CG P48736 1/20 0.40
PRKDC P78527 1/20 0.40
HRH4 Q9H3N8 2/20 0.40
HRH3 Q9Y5N1 2/20 0.40
MEN1 O00255 1/20 0.39
ALDH1A1 P00352 1/20 0.39
GAA P10253 1/20 0.39
MAPT P10636 1/20 0.39
PKM P14618 1/20 0.39
RECQL P46063 1/20 0.39
KMT2A Q03164 1/20 0.39

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
SCHEMBL179504 0.86 MAP4K4 (0.51) PI4KAPI4K2BPI4K2API4KBMAP4K4
SCHEMBL4548618 0.80 KIF11 (0.36) HRH4HRH3MEN1ALDH1A1GAA
SCHEMBL22393623 0.76 TRPV1 (0.44) MAP4K4ALDH1A1
SCHEMBL7376295 0.76 MAP4K4 (0.54) PI4KAPI4K2BPI4K2API4KBMAP4K4
SCHEMBL14063677 0.75 HRH4 (0.56) MAP4K4HRH4HRH3
SCHEMBL6096033 0.75 PI4KA (0.57) PI4KAPI4K2BPI4K2API4KBMAP4K4
SCHEMBL29663392 0.75 PI4KA (0.57) PI4KAPI4K2BPI4K2API4KBMAP4K4
SCHEMBL18484907 0.75 PI4KA (0.44) PI4KAPI4K2BPI4K2API4KBMAP4K4
SCHEMBL12459031 0.74 HRH4 (0.45) HRH4HRH3MEN1ALDH1A1GAA
SCHEMBL4431055 0.72 MAP4K4 (0.54) PI4KAPI4K2BPI4K2API4KBMAP4K4

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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9657006-B2 Macrocyclic factor VIIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-05-23 US disclosed
US-9657006-B2 Macrocyclic factor VIIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-05-23 US disclosed
US-20160115159-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2016-04-28 US disclosed
US-9174974-B2 Macrocyclic factor VIIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-11-03 US disclosed
US-20150148313-A1 MACROCYCLIC FACTOR VIIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2015-05-28 US disclosed
US-8466295-B2 Thiophene derivatives as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-06-18 US disclosed
US-8410155-B2 Arylpropionamide, arylacrylamide, arylpropynamide, or arylmethylurea analogs as factor XIA inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-04-02 US disclosed
US-20120270853-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2012-10-25 US disclosed
US-8252830-B2 Arylpropionamide, arylacrylamide, arylpropynamide, or arylmethylurea analogs as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-08-28 US disclosed
US-8163749-B2 Six-membered heterocycles useful as serine protease inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-04-24 US disclosed
US-20090253766-A1 THIOPHENE DERIVATIVES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 US disclosed
US-7592331-B2 Macrocyclic factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-22 US disclosed
US-7592331-B2 Macrocyclic factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-22 US disclosed
US-20090181983-A1 SIX-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL -MEYERS SQUIBB COMPANY 2009-07-16 US disclosed
US-7429604-B2 Six-membered heterocycles useful as serine protease inhibitors BRISTOL MYERS SQUIBB COMPANY (US) 2008-09-30 US disclosed
US-7429604-B2 Six-membered heterocycles useful as serine protease inhibitors BRISTOL MYERS SQUIBB COMPANY (US) 2008-09-30 US disclosed
US-20080161373-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB CO. 2008-07-03 US disclosed
US-20070208054-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2007-09-06 US disclosed
US-20070208054-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2007-09-06 US disclosed
WO-2007076431-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-07-05 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 (7 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-20120270853-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS TFPI, F11, F12 PI4KA 1961/4885PI4K2B 2556/4885PI4K2A 1553/4885
US-20150148313-A1 MACROCYCLIC FACTOR VIIA INHIBITORS F7, F12, F5 PI4KA 2036/4885PI4K2B 1829/4885PI4K2A 1838/4885
US-20160115159-A1 MACROCYCLIC FACTOR VIIA INHIBITORS F7, F12, F5 PI4KA 1749/4885PI4K2B 1578/4885PI4K2A 1562/4885
US-20080161373-A1 ARYLPROPIONAMIDE, ARYLACRYLAMIDE, ARYLPROPYNAMIDE, OR ARYLMETHYLUREA ANALOGS AS FACTOR XIA INHIBITORS TFPI, F11, F12 PI4KA 1961/4885PI4K2B 2556/4885PI4K2A 1553/4885
US-20090253766-A1 THIOPHENE DERIVATIVES AS FACTOR XIA INHIBITORS TFPI, F12, F11 PI4KA 1814/4885PI4K2B 2748/4885PI4K2A 2047/4885
US-20070208054-A1 MACROCYCLIC FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F12, F7, F2 PI4KA 4161/4885PI4K2B 3941/4885PI4K2A 3897/4885
US-20090181983-A1 SIX-MEMBERED HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS TFPI, F11, F12 PI4KA 1994/4885PI4K2B 2564/4885PI4K2A 2087/4885

“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.