SCHEMBL3801869

SCHEMBL3801869

CCc1ccnc(C)c1C

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NOS2 P35228 5/20 0.38
NOS3 P29474 4/20 0.38
CYP2A6 P11509 1/20 0.35
NOS1 P29475 2/20 0.34
PDE3B Q13370 2/20 0.34
PDE3A Q14432 2/20 0.34
METAP2 P50579 1/20 0.34
P2RX7 Q99572 1/20 0.33
HTR1A P08908 1/20 0.32
TAAR1 Q96RJ0 1/20 0.32
GABRA1 P14867 2/20 0.31
GABRB2 P47870 2/20 0.31
UHRF1 Q96T88 1/20 0.31
CCR1 P32246 1/20 0.31
CCR5 P51681 1/20 0.31
CCR8 P51685 1/20 0.31

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
SCHEMBL156074 0.84 CYP2A6 (0.34) NOS2NOS3CYP2A6PDE3BPDE3A
SCHEMBL12309822 0.79 PDE3B (0.42) NOS2NOS3NOS1PDE3BPDE3A
SCHEMBL1931165 0.79 LOXL2 (0.45) NOS2NOS3CYP2A6NOS1P2RX7
SCHEMBL4795960 0.79 KDM4E (0.41) NOS2NOS3CYP2A6P2RX7GABRA1
SCHEMBL7117691 0.79 NOS2 (0.45) NOS2NOS3CYP2A6NOS1PDE3B
SCHEMBL7396568 0.79 CYP2A6 (0.34) NOS2NOS3CYP2A6UHRF1CCR1
SCHEMBL27570675 0.79 TYR (0.37) NOS2METAP2GABRA1GABRB2
SCHEMBL23193106 0.77 GABRA1 (0.48) NOS2NOS3CYP2A6P2RX7GABRA1
SCHEMBL26489048 0.77 NOS2 (0.44) NOS2NOS3CYP2A6NOS1PDE3B
SCHEMBL11970836 0.77 NOS3 (0.35) NOS2NOS3CYP2A6NOS1PDE3B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11814391-B2 Macrocyclic compounds for the treatment of medical disorders ACHILLION PHARMACEUTICALS, INC. (US) 2023-11-14 US disclosed
US-20230310428-A1 EGFR INHIBITOR AND PREPARATION METHOD AND USE THEREOF Hongyun Biotech Co., Ltd. (CN) 2023-10-05 US disclosed
US-20230257352-A1 RAF KINASE INHIBITORS AND METHODS OF USE THEREOF DECIPHERA PHARMACEUTICALS, LLC 2023-08-17 US disclosed
US-20230183221-A1 PYRIDINE DERIVATIVE AND APPLICATION THEREOF NICOYA THERAPEUTICS (SHANGHAI) CO., LTD (CN) 2023-06-15 US disclosed
US-20230183221-A1 PYRIDINE DERIVATIVE AND APPLICATION THEREOF NICOYA THERAPEUTICS (SHANGHAI) CO., LTD (CN) 2023-06-15 US disclosed
US-20230128713-A1 ORGANOMETALLIC COMPOUND, ORGANIC LIGHT-EMITTING DEVICE INCLUDING THE SAME, AND DIAGNOSTIC COMPOSITION INCLUDING THE ORGANOMETALLIC COMPOUND SAMSUNG ELECTRONICS CO LTD (KR) 2023-04-27 US disclosed
US-8895580-B2 Quinolinone-pyrazolone M1 receptor positive allosteric modulators MERCK SHARP & DOHME CORP. (US) 2014-11-25 US disclosed
WO-2010117425-A1 CERTAIN SUBSTITUTED PYRIMIDINES, PHARMACEUTICAL COMPOSITIONS THEREOF, AND METHODS FOR THEIR USE BIOGEN IDEC MA INC. (US) 2010-10-14 WO disclosed
US-5081247-A Reacting a 2-alkoxy-2,3-dihydro-4H-pyran or a glutaraldehyde with ammonia in the presence of a zeolite BASF AKTIENGESELLSCHAFT (DE) 1992-01-14 US disclosed
EP-0289924-A2 Process for the preparation of pyridines DEGUSSA AG (DE) 1988-11-09 EP disclosed
EP-0088707-A1 2,7-Polyalkylnaphthyridines and process for their preparation RHONE-POULENC S.A. (FR) 1983-09-14 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 (5 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-20230310428-A1 EGFR INHIBITOR AND PREPARATION METHOD AND USE THEREOF EGFR, ERBB2, ERBB4 NOS2 2587/4885NOS3 3141/4885CYP2A6 856/4885
US-20230257352-A1 RAF KINASE INHIBITORS AND METHODS OF USE THEREOF BRAF, RAF1, ARAF NOS2 4063/4885NOS3 3935/4885CYP2A6 4358/4885
US-20230128713-A1 ORGANOMETALLIC COMPOUND, ORGANIC LIGHT-EMITTING DEVICE INCLUDING THE SAME, AND DIAGNOSTIC COMPOSITION INCLUDING THE ORGANOMETALLIC COMPOUND ORC3, LEF1, OCIAD1 NOS2 2140/4885NOS3 2270/4885CYP2A6 1233/4885
US-20230183221-A1 PYRIDINE DERIVATIVE AND APPLICATION THEREOF XDH, CYP11B2, DPYD NOS2 1505/4885NOS3 1523/4885CYP2A6 97/4885
US-11814391-B2 Macrocyclic compounds for the treatment of medical disorders CFD, TFPI, CFH NOS2 4792/4885NOS3 4752/4885CYP2A6 3171/4885

“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.