Sugi Predict

Sugi Predict / Compounds / SCHEMBL397643

SCHEMBL397643

SCHEMBL397643

N#CCc1c[nH]c2cc([N+](=O)[O-])ccc12

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PKM P14618 1/20 0.63
▸ PKLR P30613 1/20 0.63
▸ PTPRA P18433 1/20 0.56
▸ CYP2C19 P33261 1/20 0.54
▸ CSNK2A1 P68400 3/20 0.50
▸ DAO P14920 1/20 0.44
▸ CLK1 P49759 2/20 0.43
▸ NQO2 P16083 1/20 0.43
▸ PARP1 P09874 1/20 0.42
▸ MAPT P10636 2/20 0.42
▸ MEN1 O00255 1/20 0.42
▸ POLB P06746 1/20 0.42
▸ KMT2A Q03164 1/20 0.42
▸ ALDH1A1 P00352 2/20 0.42
▸ HPGD P15428 1/20 0.42
▸ GAA P10253 1/20 0.42
▸ CDK5 Q00535 1/20 0.41
▸ CDK5R1 Q15078 1/20 0.41
▸ CYP3A4 P08684 1/20 0.41
▸ NAMPT P43490 1/20 0.41

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
SCHEMBL2536513 0.89 CSNK2A1 (0.58) PKMPKLRPTPRACYP2C19CSNK2A1
SCHEMBL10265469 0.82 PKM (0.69) PKMPKLRPTPRACYP2C19DAO
SCHEMBL28902311 0.81 PKM (0.57) PKMPKLRPTPRACYP2C19DAO
SCHEMBL9901135 0.81 PKM (0.68) PKMPKLRPTPRACYP2C19DAO
SCHEMBL28171417 0.80 PKM (0.63) PKMPKLRPTPRACYP2C19DAO
SCHEMBL2533742 0.78 PKM (0.72) PKMPKLRPTPRACYP2C19CLK1
SCHEMBL4721788 0.78 PKM (0.72) PKMPKLRPTPRACYP2C19DAO
SCHEMBL31573277 0.78 PKM (0.72) PKMPKLRPTPRACYP2C19CLK1
SCHEMBL11538649 0.78 PKM (0.72) PKMPKLRPTPRACYP2C19DAO
SCHEMBL4722268 0.78 PKM (0.64) PKMPKLRPTPRACYP2C19DAO

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-107501099-B Modulators of ATP-binding cassette transporters 沃泰克斯药物股份有限公司 2021-03-19 — — CN disclosed
EP-3705477-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2020-09-09 — — EP disclosed
US-10662192-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-05-26 — — US disclosed
EP-3216787-B1 INTERMEDIATES FOR THE PREPARATION OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2020-02-19 — — EP disclosed
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 — — US disclosed
CN-107501099-A The adjusting control agent of ATP combination cassette transporters 沃泰克斯药物股份有限公司 2017-12-22 — — CN disclosed
EP-3216787-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2017-09-13 — — EP disclosed
EP-3216787-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2017-09-13 — — EP disclosed
CN-104788328-B The adjusting control agent of ATP combination cassette transporters 沃泰克斯药物股份有限公司 2017-09-12 — — CN disclosed
EP-2502911-B1 Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2017-04-05 — — EP disclosed
WO-2006002421-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2006-01-05 — — WO disclosed
CN-1610547-A N-(2-arylethyl)benzylamines as antagonists of the 5-HT6 receptor LILLY CO ELI (US) 2005-04-27 — — CN disclosed
EP-1379239-A2 N-(2-ARYLETHYL) BENZYLAMINES AS ANTAGONISTS OF THE 5-HT6 RECEPTOR ELI LILLY AND COMPANY (US) 2004-01-14 — — EP disclosed
CN-1127500-C Substituted bisindolylmaleimides for inhibiting cell proliferation HOFFMANN LA ROCHE (CH) 2003-11-12 — — CN disclosed
EP-1064279-B1 SUBSTITUTED BISINDOLYLMALEIMIDES FOR THE INHIBITION OF CELL PROLIFERATION HOFFMANN LA ROCHE (CH) 2003-06-25 — — EP disclosed
WO-2002078693-A2 N-(2-ARYLETHYL)BENZYLAMINES AS ANTAGONISTS OF THE 5-HT6 RECEPTOR ELI LILLY AND COMPANY (US) 2002-10-10 — — WO disclosed
CN-1293671-A Substituted bisindolymaleimides for inhibition of cell proliferation HOFFMANN LA ROCHE (CH) 2001-05-02 — — CN disclosed
EP-1064279-A1 SUBSTITUTED BISINDOLYLMALEIMIDES FOR THE INHIBITION OF CELL PROLIFERATION F.HOFFMANN-LA ROCHE AG (CH) 2001-01-03 — — EP disclosed
US-6048887-A 3-(1H-INDOL-3-YL)-4-(1-METHYL-6-NITRO-1H-INDOL-3-YL)-PYRROLE-2,5 -DIONE(AND OTHER DERIVATIVES) AS ANTICARCINOGENIC, ANTITUMOR OR ANTIPROLIFERATIVE AGENTS HOFFMANN-LA ROCHE INC. (US) 2000-04-11 — — US disclosed
WO-1999047518-A1 SUBSTITUTED BISINDOLYMALEIMIDES FOR THE INHIBITION OF CELL PROLIFERATION F. HOFFMANN-LA ROCHE AG (CH) 1999-09-23 — — 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-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 PKM 2544/4885PKLR 3361/4885PTPRA 3202/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 PKM 2544/4885PKLR 3361/4885PTPRA 3202/4885

“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.