SCHEMBL3455233

SCHEMBL3455233

OCCc1cc(Br)ccc1Cl

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.40
NPSR1 Q6W5P4 2/20 0.40
LMNA P02545 1/20 0.40
ALDH1A1 P00352 2/20 0.38
CHEK1 O14757 1/20 0.38
MAPK1 P28482 1/20 0.37
HTR2A P28223 2/20 0.36
SLC6A4 P31645 2/20 0.36
KCNH2 Q12809 2/20 0.36
STAT3 P40763 1/20 0.36
PTGDR2 Q9Y5Y4 1/20 0.35
HPGD P15428 1/20 0.35
CYP1A2 P05177 1/20 0.34
PYCR1 P32322 1/20 0.33
RECQL P46063 1/20 0.33
PTPRC P08575 1/20 0.33
PTPRG P23470 1/20 0.33
CCR5 P51681 1/20 0.33

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
SCHEMBL9503395 0.88 ALDH1A1 (0.42) SMN1; SMN2NPSR1LMNAALDH1A1MAPK1
SCHEMBL589200 0.83 PYCR1 (0.44) SMN1; SMN2NPSR1LMNAALDH1A1CHEK1
SCHEMBL154181 0.83 PTGDR2 (0.44) SMN1; SMN2NPSR1LMNAALDH1A1CHEK1
SCHEMBL500175 0.82 CA2 (0.38) SMN1; SMN2NPSR1LMNAALDH1A1HTR2A
SCHEMBL6542411 0.80 CHEK1 (0.41) SMN1; SMN2ALDH1A1CHEK1MAPK1SLC6A4
SCHEMBL17061197 0.79 TAAR1 (0.52) CHEK1HTR2ASLC6A4KCNH2CCR5
SCHEMBL8648845 0.79 CHEK1 (0.41) SMN1; SMN2NPSR1LMNAALDH1A1CHEK1
SCHEMBL3455585 0.79 HTR2A (0.36) SMN1; SMN2NPSR1LMNAALDH1A1HTR2A
SCHEMBL1569443 0.78 CHEK1 (0.40) ALDH1A1CHEK1MAPK1SLC6A4PTGDR2
SCHEMBL29710612 0.78 CHEK1 (0.40) ALDH1A1CHEK1MAPK1SLC6A4PTGDR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-12018011-B2 Macrocyclic compounds and compositions, and methods of preparing and using the same KURA ONCOLOGY, INC. (US) 2024-06-25 US disclosed
US-12018011-B2 Macrocyclic compounds and compositions, and methods of preparing and using the same KURA ONCOLOGY, INC. (US) 2024-06-25 US disclosed
US-20230322711-A1 MACROCYCLIC COMPOUNDS AND COMPOSITIONS, AND METHODS OF PREPARING AND USING THE SAME WUXI APPTEC (HONG KONG) LIMITED (CN) 2023-10-12 US disclosed
US-20230322711-A1 MACROCYCLIC COMPOUNDS AND COMPOSITIONS, AND METHODS OF PREPARING AND USING THE SAME WUXI APPTEC (HONG KONG) LIMITED (CN) 2023-10-12 US disclosed
WO-2022204150-A1 COMPOUNDS AND COMPOSITIONS FOR TREATING CNS DISORDERS BLUE OAK PHARMACEUTICALS, INC. (US) 2022-09-29 WO disclosed
EP-2193120-A1 2-SUBSTITUTED-6-AMINO-5-ALKYL, ALKENYL OR ALKYNYL-4-PYRIMIDINECARBOXYLIC ACIDS AND 6-SUBSTITUTED-4-AMINO-3- ALKYL, ALKENYL OR ALKYNYL PICOLINIC ACIDS AND THEIR USE AS HERBICIDES Dow AgroSciences LLC (US) 2010-06-09 EP disclosed
EP-2181098-A1 2-(SUBSTITUTED PHENYL)-6-AMINO-5-ALKOXY, THIOALKOXY AND AMINOALKYL-4-PYRIMIDINECARBOXYLATES AND THEIR USE AS HERBICIDES Dow AgroSciences LLC (US) 2010-05-05 EP disclosed
WO-2009046090-A1 2-SUBSTITUTED-6-AMINO-5-ALKYL, ALKENYL OR ALKYNYL-4-PYRIMIDINECARBOXYLIC ACIDS AND 6-SUBSTITUTED-4-AMINO-3- ALKYL, ALKENYL OR ALKYNYL PICOLINIC ACIDS AND THEIR USE AS HERBICIDES DOW AGROSCIENCES LLC (US) 2009-04-09 WO disclosed
WO-2009029735-A1 2-(SUBSTITUTED PHENYL)-6-AMINO-5-ALKOXY, THIOALKOXY AND AMINOALKYL-4-PYRIMIDINECARBOXYLATES AND THEIR USE AS HERBICIDES DOW AGROSCIENCES LLC (US) 2009-03-05 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-12018011-B2 Macrocyclic compounds and compositions, and methods of preparing and using the same FNTA, FDPS, GGPS1 SMN1; SMN2 4108/4885NPSR1 4633/4885LMNA 780/4885
US-20230322711-A1 MACROCYCLIC COMPOUNDS AND COMPOSITIONS, AND METHODS OF PREPARING AND USING THE SAME FNTA, FDPS, GGPS1 SMN1; SMN2 4108/4885NPSR1 4633/4885LMNA 780/4885

“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.