SCHEMBL13338136

SCHEMBL13338136

CCC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.51
MEN1 O00255 3/20 0.51
L3MBTL1 Q9Y468 2/20 0.51
POLB P06746 1/20 0.51
ALDH1A1 P00352 4/20 0.47
LMNA P02545 3/20 0.47
GPR35 Q9HC97 5/20 0.47
NPSR1 Q6W5P4 2/20 0.47
HPGD P15428 2/20 0.47
HTT P42858 2/20 0.45
MAPT P10636 2/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
MITF O75030 1/20 0.43
CCR6 P51684 1/20 0.43
KDM4E B2RXH2 1/20 0.42
TTR P02766 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2C9 P11712 1/20 0.42
ALOX15 P16050 1/20 0.42
ALOX12 P18054 1/20 0.42

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
SCHEMBL29975488 0.82 KMT2A (0.52) KMT2AMEN1L3MBTL1POLBALDH1A1
SCHEMBL11832545 0.82 KMT2A (0.52) KMT2AMEN1L3MBTL1POLBALDH1A1
SCHEMBL6623298 0.82 KMT2A (0.47) KMT2AMEN1L3MBTL1POLBALDH1A1
SCHEMBL29697071 0.81 TSHR (0.57) KMT2AMEN1L3MBTL1POLBALDH1A1
SCHEMBL394667 0.81 TSHR (0.57) KMT2AMEN1L3MBTL1POLBALDH1A1
SCHEMBL396778 0.81 NPC1 (0.54) KMT2AMEN1L3MBTL1POLBALDH1A1
SCHEMBL29975615 0.80 KMT2A (0.53) KMT2AMEN1L3MBTL1POLBALDH1A1
Dinitolmide SCHEMBL43712 0.80 ALDH1A1 (0.68) KMT2AMEN1L3MBTL1POLBALDH1A1
Dinitolmide SCHEMBL29360311 0.80 ALDH1A1 (0.68) KMT2AMEN1L3MBTL1POLBALDH1A1
SCHEMBL27860074 0.80 KMT2A (0.53) KMT2AMEN1L3MBTL1POLBALDH1A1

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-20220411410-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED 2022-12-29 US disclosed
US-20100121091-A1 Processes of preparing asymmetric dinitrobenzamide mustard compounds, intermediate compounds useful therein and products obtained therefrom AUCKLAND UNISERVICES LIMITED (NZ) 2010-05-13 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 (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-20220411410-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 KMT2A 4313/4885MEN1 4687/4885L3MBTL1 3601/4885
US-20100121091-A1 Processes of preparing asymmetric dinitrobenzamide mustard compounds, intermediate compounds useful therein and products obtained therefrom HRH2, HRH4, H1-2 KMT2A 75/4885MEN1 2521/4885L3MBTL1 3931/4885

“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.