Sugi Predict

Sugi Predict / Compounds / SCHEMBL8002173

SCHEMBL8002173

SCHEMBL8002173

Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 4/20 0.60
▸ CYP3A4 P08684 4/20 0.60
▸ KIF11 P52732 1/20 0.48
▸ MAPK1 P28482 2/20 0.47
▸ GPR35 Q9HC97 1/20 0.46
▸ SIRT6 Q8N6T7 1/20 0.43
▸ CCR2 P41597 3/20 0.43
▸ PARP1 P09874 1/20 0.43
▸ AR P10275 2/20 0.42
▸ ALDH1A1 P00352 2/20 0.42
▸ ALOX15 P16050 2/20 0.42
▸ CES2 O00748 1/20 0.42
▸ ABCB11 O95342 1/20 0.42
▸ LMNA P02545 1/20 0.42
▸ CYP1A2 P05177 1/20 0.42
▸ GLA P06280 1/20 0.42
▸ ADORA3 P0DMS8 1/20 0.42
▸ CHRM1 P11229 1/20 0.42
▸ CYP2C9 P11712 1/20 0.42
▸ TBXA2R P21731 1/20 0.42

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
SCHEMBL6119720 0.85 CYP3A4 (0.60) TSHRCYP3A4MAPK1SIRT6PARP1
SCHEMBL12737451 0.83 TSHR (0.62) TSHRCYP3A4GPR35ALDH1A1HTT
SCHEMBL3737962 0.82 TSHR (0.51) TSHRCYP3A4GPR35ALDH1A1SMN1; SMN2
SCHEMBL8192824 0.79 KIF11 (0.49) TSHRCYP3A4KIF11MAPK1SIRT6
SCHEMBL29398386 0.79 ALDH1A1 (0.56) TSHRCYP3A4KIF11MAPK1ALDH1A1
SCHEMBL1995690 0.79 ALDH1A1 (0.56) TSHRCYP3A4KIF11MAPK1ALDH1A1
SCHEMBL8147133 0.79 ALDH1A1 (0.58) TSHRKIF11MAPK1GPR35ALDH1A1
SCHEMBL4506814 0.79 TDP1 (0.55) TSHRCYP3A4KIF11MAPK1SIRT6
Methyl Alcohol SCHEMBL7150776 0.79 KIF11 (0.46) TSHRCYP3A4KIF11MAPK1GPR35
SCHEMBL11189916 0.78 TSHR (0.72) TSHRCYP3A4MAPK1GPR35ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-4090660-B1 QUINOXALINE DERIVATIVES GRUENENTHAL GMBH (DE) 2024-01-31 — — EP disclosed
EP-3150592-B1 ALK KINASE INHIBITOR, AND PREPARATION METHOD AND USE THEREOF SHANGHAI EMERALD WELLCARES PHARMACEUTICAL CO LTD (CN) 2023-08-30 — — EP disclosed
US-20220396578-A1 QUINOXALINE DERIVATIVES GRUENENTHAL GMBH (DE) 2022-12-15 — — US disclosed
US-10023593-B2 ALK kinase inhibitor, and preparation method and uses thereof BEIJING PEARL BIOTECHNOLOGY LIMITED LIABILITY COMPANY (CN) 2018-07-17 — — US disclosed
CN-105294654-B ALK kinase inhibitors and its preparation method and application 北京浦润奥生物科技有限责任公司 2018-01-09 — — CN disclosed
US-20170247392-A1 ALK KINASE INHIBITOR, AND PREPARATION METHOD AND USES THEREOF SHANGHAI EMERALD WELLCARES PHARMACEUTICAL CO., LTD (CN) 2017-08-31 — — US disclosed
US-20170247392-A1 ALK KINASE INHIBITOR, AND PREPARATION METHOD AND USES THEREOF SHANGHAI EMERALD WELLCARES PHARMACEUTICAL CO., LTD (CN) 2017-08-31 — — US disclosed
EP-3150592-A1 ALK KINASE INHIBITOR, AND PREPARATION METHOD AND USE THEREOF Beijing Pearl Biotechnology Limited Liability Company (CN) 2017-04-05 — — EP disclosed
EP-3150592-A1 ALK KINASE INHIBITOR, AND PREPARATION METHOD AND USE THEREOF Beijing Pearl Biotechnology Limited Liability Company (CN) 2017-04-05 — — EP disclosed
CN-105622693-A Oxidized coenzyme NAD (P)+Chemical regeneration method of NANJING UNIVERSITY OF TECHNOLOGY 2016-06-01 — — CN disclosed
CN-102781930-B Antiplatelet drug MITSUBISHI TANABE PHARMA CORP. (JP) 2016-03-23 — — CN disclosed
CN-105294654-A ALK kinase inhibitor as well as preparation method and application thereof BEIJING PEARL BIOTECHNOLOGY LTD LIABILITY COMPANY 2016-02-03 — — CN disclosed
WO-2015180685-A1 ALK KINASE INHIBITOR, AND PREPARATION METHOD AND USE THEREOF 北京浦润奥生物科技有限责任公司 2015-12-03 — — WO disclosed
US-8034949-B2 Pyrrolidine compound and a process for preparing the same MITSUBISHI TANABE PHARMA CORPORATION (JP) 2011-10-11 — — US disclosed
US-8034949-B2 Pyrrolidine compound and a process for preparing the same MITSUBISHI TANABE PHARMA CORPORATION (JP) 2011-10-11 — — US disclosed
US-20070167440-A1 Novel pyrrolidine compound and a process for preparing the same MITSUBISHI TANABE PHARMA CORPORATION (JP) 2007-07-19 — — US disclosed
US-20070167440-A1 Novel pyrrolidine compound and a process for preparing the same MITSUBISHI TANABE PHARMA CORPORATION (JP) 2007-07-19 — — US disclosed
WO-2000008202-A9 3-METHYLIDENYL-2-INDOLINONE MODULATORS OF PROTEIN KINASE SUGEN INC (US) 2000-07-27 — — WO disclosed
US-5262412-A Angiotensin II antagonists, hypotensive agents, treatment of congestive heart failure and glaucoma MERCK & CO., INC. (US) 1993-11-16 — — 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 (4 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-20170247392-A1 ALK KINASE INHIBITOR, AND PREPARATION METHOD AND USES THEREOF ALK, BRAF, ABL1 TSHR 3268/4885CYP3A4 1080/4885KIF11 1293/4885
US-20220396578-A1 QUINOXALINE DERIVATIVES NR3C1, NR3C2, GRK5 TSHR 500/4885CYP3A4 254/4885KIF11 4747/4885
US-20070167440-A1 Novel pyrrolidine compound and a process for preparing the same CNR1, CNR2, OPRD1 TSHR 436/4885CYP3A4 573/4885KIF11 4177/4885
US-10023593-B2 ALK kinase inhibitor, and preparation method and uses thereof ALK, BRAF, ABL1 TSHR 3268/4885CYP3A4 1080/4885KIF11 1293/4885

“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.