SCHEMBL25813884

SCHEMBL25813884

O=CC1(COc2c([N+](=O)[O-])cc(I)cc2[N+](=O)[O-])CCCc2cc(Cl)ccc21

nearest known ligand 0.35

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ KDM1A O60341 2/20 0.35
▸ KMT2A Q03164 3/20 0.33
▸ MEN1 O00255 2/20 0.33
▸ SIGMAR1 Q99720 2/20 0.33
▸ KDM4E B2RXH2 1/20 0.32
▸ MAPK1 P28482 3/20 0.31
▸ ALDH1A1 P00352 3/20 0.31
▸ LMNA P02545 2/20 0.31
▸ POLB P06746 1/20 0.31
▸ L3MBTL1 Q9Y468 1/20 0.31
▸ PKM P14618 1/20 0.31
▸ TSHR P16473 1/20 0.31
▸ NPC1 O15118 1/20 0.31
▸ RAB9A P51151 1/20 0.31
▸ SMN1; SMN2 Q16637 1/20 0.31
▸ NOS3 P29474 1/20 0.30
▸ NOS1 P29475 1/20 0.30
▸ NOS2 P35228 1/20 0.30

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
SCHEMBL29414574 0.88 KDM4E (0.39) KDM1AKMT2AMEN1SIGMAR1KDM4E
SCHEMBL27136569 0.88 KDM4E (0.39) KDM1AKMT2AMEN1SIGMAR1KDM4E
SCHEMBL29554154 0.81 KMT2A (0.40) KMT2AMEN1SIGMAR1KDM4EALDH1A1
SCHEMBL22894686 0.80 S1PR4 (0.51) KMT2AKDM4EMAPK1ALDH1A1LMNA
SCHEMBL24032194 0.78 KDM4E (0.37) KDM1AKMT2AMEN1SIGMAR1KDM4E
SCHEMBL17542370 0.78 KDM4E (0.41) KDM1AKMT2AMEN1KDM4EALDH1A1
SCHEMBL21930619 0.78 VCAM1 (0.39) KDM1AKMT2AMEN1KDM4EALDH1A1
SCHEMBL30261892 0.78 VCAM1 (0.39) KDM1AKMT2AMEN1KDM4EALDH1A1
SCHEMBL26194437 0.78 LMNA (0.41) KMT2AMEN1KDM4EALDH1A1LMNA
SCHEMBL26314559 0.76 ALDH1A1 (0.40) KMT2AMEN1KDM4EMAPK1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230219906-A1 MACROCYCLIC-2-AMINO-3-FLUORO-BUT-3-ENAMIDES AS INHIBITORS OF MCL-1 JANSSEN PHARMACEUTICA NV (BE) 2023-07-13 — — US disclosed
US-20230219906-A1 MACROCYCLIC-2-AMINO-3-FLUORO-BUT-3-ENAMIDES AS INHIBITORS OF MCL-1 JANSSEN PHARMACEUTICA NV (BE) 2023-07-13 — — 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 (1 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-20230219906-A1 MACROCYCLIC-2-AMINO-3-FLUORO-BUT-3-ENAMIDES AS INHIBITORS OF MCL-1 MCL1, BCL2L1, BCL2A1 KDM1A 553/4885KMT2A 658/4885MEN1 251/4885

“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.

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