SCHEMBL5874040

SCHEMBL5874040

COc1cc(C(C)C)c(C#N)cc1C(=O)O

nearest known ligand 0.46

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
P2RX3 P56373 2/20 0.46
P2RX2 Q9UBL9 2/20 0.46
KDM4E B2RXH2 5/20 0.44
HPGD P15428 4/20 0.44
ALDH1A1 P00352 4/20 0.44
NPSR1 Q6W5P4 1/20 0.43
LCK P06239 1/20 0.42
FYN P06241 1/20 0.42
HSD17B10 Q99714 3/20 0.42
POLB P06746 1/20 0.42
MAPT P10636 1/20 0.42
TSHR P16473 1/20 0.42
LPAR1 Q92633 1/20 0.39
XDH P47989 1/20 0.39
SLC22A12 Q96S37 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.38

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
SCHEMBL5874022 0.87 GAA (0.49) P2RX3P2RX2KDM4EHPGDALDH1A1
SCHEMBL6293569 0.85 TSHR (0.48) KDM4EHPGDALDH1A1HSD17B10POLB
SCHEMBL8902619 0.82 ALDH1A1 (0.50) KDM4EHPGDALDH1A1NPSR1LCK
SCHEMBL7797934 0.81 XDH (0.48) KDM4EHPGDALDH1A1NPSR1LCK
SCHEMBL10603589 0.80 P2RX3 (0.49) P2RX3P2RX2KDM4EALDH1A1POLB
SCHEMBL5470003 0.78 ALDH1A1 (0.46) KDM4EHPGDALDH1A1NPSR1LCK
SCHEMBL10715038 0.78 ALDH1A1 (0.46) KDM4EHPGDALDH1A1LCKFYN
SCHEMBL9721882 0.78 ALDH1A1 (0.50) KDM4EHPGDALDH1A1NPSR1LCK
SCHEMBL6299604 0.78 LCK (0.56) P2RX3P2RX2KDM4EHPGDALDH1A1
SCHEMBL16918776 0.78 P2RX3 (0.42) P2RX3P2RX2KDM4EHPGDALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090131431-A1 Pyrazolo[3,4-b]pyridine compounds, and their use as a PDE4 inhibitors GLAXO GROUP LIMITED (GB) 2009-05-21 US disclosed
US-20090131431-A1 Pyrazolo[3,4-b]pyridine compounds, and their use as a PDE4 inhibitors GLAXO GROUP LIMITED (GB) 2009-05-21 US disclosed
US-7105536-B2 Compounds SMITHKLINE BEECHAM PLC (GB) 2006-09-12 US disclosed
EP-1367055-B1 Isoquinolinyl carboxamides and their use as anticonvulsants SMITHKLINE BEECHAM PLC (GB) 2005-10-19 EP disclosed
US-6841560-B2 Substituted isoquinoline derivatives and their use as anticonvulsants SMITHKLINE BEECHAM P.L.C. (GB) 2005-01-11 US disclosed
US-20040209912-A1 Substituted isoquinoline derivatives and their use as anticonvulsants SMITHKLINE BEECHAM P.L.C. 2004-10-21 US disclosed
US-6770657-B2 ARYL OR HETEROARYL-SUBSTITUTED TETRAHYDROISOQUINOLINE DERIVATES POSSESS ANTI-CONVULSANT ACTIVITY AND ARE THEREFORE BELIEVED TO BE USEFUL IN THE TREATMENT AND/OR PREVENTION OF MANY DISEASES SMITHKLINE BEECHAM P.L.C. (GB) 2004-08-03 US disclosed
US-20040142964-A1 Novel compounds SMITHKLINE BEECHAM P.L.C. 2004-07-22 US disclosed
US-6762192-B2 USEFUL IN THERAPY AND PROPHYLAXIS OF EPILEPSY, MIGRAINE, AND OTHER DISORDERS SMITHKLINE BEECHUM P.L.C. (GB) 2004-07-13 US disclosed
EP-1367055-A1 Isoquinolinyl carboxamides and their use as anticonvulsants SMITHKLINE BEECHAM PLC (GB) 2003-12-03 EP disclosed
US-6492388-B1 SUCH AS N-(5-CHLORO-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YL)-4-ETHOXYBENZAMIDE SMITHKLINE BEECHAM P.L.C. (GB) 2002-12-10 US disclosed
US-20020143029-A1 Tetrahydronaphthyridinyl-carboxamides having anti-convulsant activity SMITHKLINE BEECHAM P.L.C. 2002-10-03 US disclosed
US-6410555-B1 ANTIEPILEPTIC AGENTS; HEADACHES SMITHKLINE BEECHAM P.L.C. (GB) 2002-06-25 US disclosed
US-20010025045-A1 Substituted isoquinoline derivatives and their use as anticonvulsants SMITHKLINE BEECHAM P.L.C. 2001-09-27 US disclosed
US-20010016657-A1 Substituted isoquinoline derivatives and their use as anticonvulsants SMITHKLINE BEECHAM P.L.C. 2001-08-23 US disclosed
US-6277861-B1 FOR TREATMENT AND PROPHYLAXIS OF NERVOUS SYSTEM DISORDERS, PSYCHOLOGICAL DISORDERS, MUSCULAR DISORDERS, DRUG ADDICTION WITHDRAWAL, PAIN SMITHKLINE BEECHAM, P.L.C. (GB) 2001-08-21 US disclosed
EP-1104404-A1 SUBSTITUTED ISOQUINOLINE DERIVATIVES AND THEIR USE AS ANTICONVULSANTS SMITHKLINE BEECHAM PLC (GB) 2001-06-06 EP disclosed
WO-2000009486-A1 SUBSTITUTED ISOQUINOLINE DERIVATIVES AND THEIR USE AS ANTICONVULSIVANTS SMITHKLINE BEECHAM P.L.C. (GB) 2000-02-24 WO disclosed
EP-0968190-A1 SUBSTITUTED ISOQUINOLINE DERIVATIVES AND THEIR USE AS ANTICONVULSANTS SMITHKLINE BEECHAM PLC (GB) 2000-01-05 EP disclosed
WO-1998041508-A1 SUBSTITUTED ISOQUINOLINE DERIVATIVES AND THEIR USE AS ANTICONVULSANTS SMITHKLINE BEECHAM PLC (GB) 1998-09-24 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 (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-20020143029-A1 Tetrahydronaphthyridinyl-carboxamides having anti-convulsant activity CNR1, SCN1B, CNR2 P2RX3 470/4885P2RX2 850/4885KDM4E 3088/4885
US-20040209912-A1 Substituted isoquinoline derivatives and their use as anticonvulsants INA, GRIN2C, GRIN2A P2RX3 230/4885P2RX2 254/4885KDM4E 910/4885
US-20090131431-A1 Pyrazolo[3,4-b]pyridine compounds, and their use as a PDE4 inhibitors PDE4B, PDE3B, PDE4A P2RX3 421/4885P2RX2 459/4885KDM4E 829/4885
US-20010016657-A1 Substituted isoquinoline derivatives and their use as anticonvulsants INA, GRIN2C, GRIN2A P2RX3 230/4885P2RX2 254/4885KDM4E 910/4885
US-20040142964-A1 Novel compounds GRIN2C, GRIN2A, NLN P2RX3 284/4885P2RX2 270/4885KDM4E 1478/4885
US-20010025045-A1 Substituted isoquinoline derivatives and their use as anticonvulsants INA, GRIN2C, GRIN2A P2RX3 230/4885P2RX2 254/4885KDM4E 910/4885

“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.