SCHEMBL1448749

SCHEMBL1448749

COc1ccc2cc(CC#N)ccc2c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 1/20 0.53
AKR1C3 P42330 1/20 0.53
AKR1C2 P52895 1/20 0.53
CYP1A2 P05177 2/20 0.50
KDM4E B2RXH2 2/20 0.50
LMNA P02545 2/20 0.50
MAPT P10636 2/20 0.50
NPC1 O15118 1/20 0.50
TP53 P04637 1/20 0.50
CYP3A4 P08684 1/20 0.50
MAOA P21397 1/20 0.50
SLC6A2 P23975 1/20 0.50
RAB9A P51151 1/20 0.50
SLC6A3 Q01959 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
PTGS2 P35354 1/20 0.50
NQO1 P15559 1/20 0.49
CYP2A6 P11509 1/20 0.48
PKM P14618 1/20 0.47
RAD52 P43351 1/20 0.46

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
SCHEMBL11273634 0.96 CYP1A2 (0.50) PTGS1AKR1C3AKR1C2CYP1A2KDM4E
SCHEMBL6561661 0.84 KDM4E (0.59) CYP1A2KDM4ELMNAMAPTNPC1
SCHEMBL11272789 0.84 CYP1A2 (0.51) CYP1A2KDM4ENPC1RAB9APKM
SCHEMBL13970023 0.83 PTGS1 (0.47) PTGS1AKR1C3AKR1C2CYP1A2KDM4E
SCHEMBL8538723 0.82 GLA (0.44) AKR1C3AKR1C2CYP1A2KDM4ELMNA
SCHEMBL9428551 0.82 CYP1A2 (0.55) PTGS1AKR1C3AKR1C2CYP1A2KDM4E
3-Methoxyphenylacetonitrile SCHEMBL103029 0.82 PKM (0.61) LMNAMAPTNPC1TP53CYP3A4
SCHEMBL11266053 0.82 PIK3CD (0.40) PTGS1AKR1C3AKR1C2CYP1A2KDM4E
SCHEMBL10424390 0.81 PTGS1 (0.57) PTGS1AKR1C3AKR1C2CYP1A2KDM4E
3-Methoxyphenylacetonitrile SCHEMBL27728444 0.80 PKM (0.59) LMNAMAPTNPC1TP53CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-107137387-B Synthetic method of aryl propionic acid non-steroidal anti-inflammatory drug 中国科学技术大学 2020-05-12 CN claimed
US-20160206605-A1 COMPOUNDS AND METHODS FOR INHIBITING CIF VIRULENCE FACTOR NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2016-07-21 US claimed
US-20150045389-A1 COMPOUNDS AND METHODS FOR INHIBITING CIF VIRULENCE FACTOR NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2015-02-12 US claimed
WO-2013155047-A2 COMPOUNDS AND METHODS FOR INHIBITING CIF VIRULENCE FACTOR TRUSTEES OF DARTMOUTH COLLEGE (US) 2013-10-17 WO claimed
EP-1549598-A4 NAPTHTHALENE DERIVATIVES WHICH INHIBIT THE CYTOKINE OR BIOLOGICAL ACTIVITY OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) CORTICAL PTY LTD (AU) 2008-01-23 EP claimed
US-20060106102-A1 Napththalene derivatives which inhibit the cytokine or biological activity of microphage migration inhibitory factor (mif) Morand, Eric 2006-05-18 US claimed
CN-1675154-A Napththalene derivatives which inhibit the cytokine or biological activity of macrophage migration inhibitory factor (MIF) CORTICAL PTY LTD (AU) 2005-09-28 CN claimed
EP-1549598-A1 NAPTHTHALENE DERIVATIVES WHICH INHIBIT THE CYTOKINE OR BIOLOGICAL ACTIVITY OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) Cortical Pty Ltd (AU) 2005-07-06 EP claimed
WO-2003104178-A1 NAPTHTHALENE DERIVATIVES WHICH INHIBIT THE CYTOKINE OR BIOLOGICAL ACTIVITY OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) CORTICAL PTY LTD (AU) 2003-12-18 WO claimed
US-4894471-A Continuous process for the alkylation of CH-acid compounds with alkyl carbonates in gas-liquid phase transfer catalysis-conditions CONSIGLIO NAZIONALE DELLE RICHERCHE (IT) 1990-01-16 US claimed
WO-2024174980-A1 COMPOUND CONTAINING DIHYDROPHTHALAZINE AND ALKENYL AND USE THEREOF 正大天晴药业集团股份有限公司 2024-08-29 WO disclosed
US-11639326-B2 Continuous flow synthesis of ibuprofen SRI INTERNATIONAL (US) 2023-05-02 US disclosed
US-20210114962-A1 CONTINUOUS FLOW SYNTHESIS OF IBUPROFEN SRI INTERNATIONAL 2021-04-22 US disclosed
CN-107137387-B Synthetic method of aryl propionic acid non-steroidal anti-inflammatory drug 中国科学技术大学 2020-05-12 CN disclosed
US-10322118-B2 Compounds and methods for inhibiting Cif virulence factor TRUSTEES OF DARTMOUTH COLLEGE (US) 2019-06-18 US disclosed
WO-2003104178-A1 NAPTHTHALENE DERIVATIVES WHICH INHIBIT THE CYTOKINE OR BIOLOGICAL ACTIVITY OF MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) CORTICAL PTY LTD (AU) 2003-12-18 WO disclosed
WO-2002098846-A1 SULFONAMIDE DERIVATIVES ELI LILLY AND COMPANY (US) 2002-12-12 WO disclosed
EP-0240863-B1 CONTINUOUS PROCESS FOR THE ALKYLATION OF CH-ACID COMPOUNDS WITH ALKYL CARBONATES IN GAS-LIQUID PHASE TRANSFER CATALYSIS CONDITIONS CONSIGLIO NAZIONALE DELLE RICERCHE (IT) 1991-10-09 EP disclosed
US-4894471-A Continuous process for the alkylation of CH-acid compounds with alkyl carbonates in gas-liquid phase transfer catalysis-conditions CONSIGLIO NAZIONALE DELLE RICHERCHE (IT) 1990-01-16 US disclosed
EP-0240863-A1 Continuous process for the alkylation of CH-acid compounds with alkyl carbonates in gas-liquid phase transfer catalysis conditions CONSIGLIO NAZIONALE DELLE RICERCHE (IT) 1987-10-14 EP 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-20160206605-A1 COMPOUNDS AND METHODS FOR INHIBITING CIF VIRULENCE FACTOR CFTR, NCF1, CFB PTGS1 1037/4885AKR1C3 3918/4885AKR1C2 4189/4885
US-10322118-B2 Compounds and methods for inhibiting Cif virulence factor CFTR, NCF1, CFB PTGS1 1037/4885AKR1C3 3918/4885AKR1C2 4189/4885
US-20060106102-A1 Napththalene derivatives which inhibit the cytokine or biological activity of microphage migration inhibitory factor (mif) MIF, ARG1, MSR1 PTGS1 103/4885AKR1C3 1224/4885AKR1C2 1475/4885
US-20210114962-A1 CONTINUOUS FLOW SYNTHESIS OF IBUPROFEN PTGES2, PTGS2, PTGES PTGS1 4/4885AKR1C3 284/4885AKR1C2 616/4885
US-20150045389-A1 COMPOUNDS AND METHODS FOR INHIBITING CIF VIRULENCE FACTOR CFTR, NCF1, CFB PTGS1 1080/4885AKR1C3 3970/4885AKR1C2 4265/4885
US-11639326-B2 Continuous flow synthesis of ibuprofen PTGES2, PTGS2, PTGES PTGS1 4/4885AKR1C3 284/4885AKR1C2 616/4885

“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.