SCHEMBL113771

SCHEMBL113771

O=C(NCCc1ccc([N+](=O)[O-])cc1)C(F)(F)F

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.66
SMN1; SMN2 Q16637 4/20 0.66
ALOX12 P18054 2/20 0.66
GLA P06280 1/20 0.66
HPGD P15428 1/20 0.66
RAB9A P51151 4/20 0.60
NPC1 O15118 3/20 0.60
TAAR1 Q96RJ0 1/20 0.56
MAPT P10636 9/20 0.55
GSTO1 P78417 1/20 0.55
CNR1 P21554 1/20 0.54
LMNA P02545 3/20 0.54
HTT P42858 3/20 0.54
PKM P14618 1/20 0.54
MEN1 O00255 4/20 0.53
KMT2A Q03164 4/20 0.53
KDM4E B2RXH2 2/20 0.53
TP53 P04637 1/20 0.53
MAPK1 P28482 1/20 0.53
USP2 O75604 1/20 0.53

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
SCHEMBL5656915 0.84 ALDH1A1 (0.61) ALDH1A1SMN1; SMN2ALOX12GLAHPGD
SCHEMBL2081781 0.83 SMN1; SMN2 (0.57) ALDH1A1SMN1; SMN2ALOX12GLAHPGD
SCHEMBL5623968 0.82 ALDH1A1 (0.84) ALDH1A1SMN1; SMN2ALOX12GLAHPGD
SCHEMBL1695076 0.81 SMN1; SMN2 (0.66) ALDH1A1SMN1; SMN2ALOX12HPGDRAB9A
SCHEMBL27524629 0.80 RAB9A (0.62) ALDH1A1SMN1; SMN2ALOX12RAB9ANPC1
SCHEMBL6959797 0.80 KDM4E (0.62) ALDH1A1SMN1; SMN2GLARAB9ANPC1
SCHEMBL7339301 0.79 ALDH1A1 (0.46) ALDH1A1SMN1; SMN2ALOX12GLAHPGD
SCHEMBL4179064 0.79 HPGD (0.57) ALDH1A1SMN1; SMN2HPGDRAB9ANPC1
SCHEMBL6433557 0.79 KDM4E (0.61) ALDH1A1SMN1; SMN2RAB9ANPC1MAPT
SCHEMBL7031715 0.78 CNR1 (0.62) ALDH1A1SMN1; SMN2ALOX12GLAHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240270698-A2 NOVEL PYRIMIDINE DERIVATIVE AND USE THEREOF KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2024-08-15 US disclosed
US-20230348399-A1 NOVEL PYRIMIDINE DERIVATIVE AND USE THEREOF KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2023-11-02 US disclosed
EP-4079726-A1 NOVEL PYRIMIDIN DERIVATIVE AND USE THEREOF Korea Research Institute of Chemical Technology (KR) 2022-10-26 EP disclosed
CN-114829344-A Novel pyrimidine derivative and use thereof 韩国化学研究院 2022-07-29 CN disclosed
WO-2022128850-A1 NOVEL ISOQUINOLINE DERIVATIVES AND PHARMACEUTICAL COPOSITIONS THEREOF FOR THE TREATMENT OF DISEASES GALAPAGOS NV (BE) 2022-06-23 WO disclosed
US-11084824-B2 Pyrazolopyrimidine derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating cancer, autoimmune disease and brain disease containing the same as an active ingredient KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2021-08-10 US disclosed
US-11084824-B2 Pyrazolopyrimidine derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating cancer, autoimmune disease and brain disease containing the same as an active ingredient KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2021-08-10 US disclosed
WO-2021125803-A1 NOVEL PYRIMIDIN DERIVATIVE AND USE THEREOF 한국화학연구원 2021-06-24 WO disclosed
US-20200199129-A1 PYRAZOLOPYRIMIDINE DERIVATIVES, PREPARATION METHOD THEREOF, AND PHARMACEUTICAL COMPOSITION FOR USE IN PREVENTING OR TREATING CANCER, AUTOIMMUNE DISEASE AND BRAIN DISEASE CONTAINING THE SAME AS AN ACTIVE INGREDIENT KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2020-06-25 US disclosed
US-20200199129-A1 PYRAZOLOPYRIMIDINE DERIVATIVES, PREPARATION METHOD THEREOF, AND PHARMACEUTICAL COMPOSITION FOR USE IN PREVENTING OR TREATING CANCER, AUTOIMMUNE DISEASE AND BRAIN DISEASE CONTAINING THE SAME AS AN ACTIVE INGREDIENT KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2020-06-25 US disclosed
WO-1998050358-A1 INDOLE DERIVATIVES HAVING COMBINED 5HT1A, 5HT1B AND 5HT1D RECEPTOR ANTAGONIST ACTIVITY SMITHKLINE BEECHAM PLC (GB) 1998-11-12 WO disclosed
WO-1998041508-A1 SUBSTITUTED ISOQUINOLINE DERIVATIVES AND THEIR USE AS ANTICONVULSANTS SMITHKLINE BEECHAM PLC (GB) 1998-09-24 WO disclosed
US-5807885-A Amidine derivatives with nitric oxide synthetase activities ASTRA AKTIEBOLAG (SE) 1998-09-15 US disclosed
WO-1997048683-A1 SUBSTITUTED BENZAMIDE DERIVATIVES AND THEIR USE AS ANTICONVULSANTS SMITHKLINE BEECHAM PLC (GB) 1997-12-24 WO disclosed
US-5674909-A FOR TREATMENT OF CARDIOVASCULAR DISORDERS ZAMBON GROUP (IT) 1997-10-07 US disclosed
EP-0781126-A2 DERIVATIVES OF 2-AMINO-1,2,3,4-TETRAHYDRO-NAPHTHALENE ACTIVE ON THE CARDIOVASCULAR SYSTEM ZAMBON GROUP S.p.A. (IT) 1997-07-02 EP disclosed
CN-1132505-A Amidine derivatives with nitric oxide synthetase activities ASTERA CO (SE) 1996-10-02 CN disclosed
EP-0713483-A1 AMIDINE DERIVATIVES WITH NITRIC OXIDE SYNTHETASE ACTIVITIES Astra Aktiebolag (SE) 1996-05-29 EP disclosed
WO-1996008228-A2 DERIVATIVES OF 2-AMINO-1,2,3,4-TETRAHYDRO-NAPHTHALENE ACTIVE ON THE CARDIOVASCULAR SYSTEM ZAMBON GROUP S.P.A. (IT) 1996-03-21 WO disclosed
WO-1995005363-A1 AMIDINE DERIVATIVES WITH NITRIC OXIDE SYNTHETASE ACTIVITIES ASTRA AKTIEBOLAG (SE) 1995-02-23 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 (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-11084824-B2 Pyrazolopyrimidine derivatives, preparation method thereof, and pharmaceutical composition for use in preventing or treating cancer, autoimmune disease and brain disease containing the same as an active ingredient BTK, SYK, LCK ALDH1A1 3762/4885SMN1; SMN2 1278/4885ALOX12 2812/4885
US-20240270698-A2 NOVEL PYRIMIDINE DERIVATIVE AND USE THEREOF LRRK2, PFKL, PDK3 ALDH1A1 2226/4885SMN1; SMN2 1455/4885ALOX12 1444/4885
US-20230348399-A1 NOVEL PYRIMIDINE DERIVATIVE AND USE THEREOF LRRK2, PFKL, PDK3 ALDH1A1 2226/4885SMN1; SMN2 1455/4885ALOX12 1444/4885
US-20200199129-A1 PYRAZOLOPYRIMIDINE DERIVATIVES, PREPARATION METHOD THEREOF, AND PHARMACEUTICAL COMPOSITION FOR USE IN PREVENTING OR TREATING CANCER, AUTOIMMUNE DISEASE AND BRAIN DISEASE CONTAINING THE SAME AS AN ACTIVE INGREDIENT BTK, SYK, LCK ALDH1A1 3762/4885SMN1; SMN2 1278/4885ALOX12 2812/4885

“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.