SCHEMBL4906277

SCHEMBL4906277

COc1ccc2nc(C)cc(NN)c2c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NQO2 P16083 8/20 1.00
POLB P06746 3/20 0.69
RAD52 P43351 1/20 0.69
KMT2A Q03164 5/20 0.64
MEN1 O00255 4/20 0.64
PKM P14618 1/20 0.64
SLC2A1 P11166 1/20 0.63
PTPN11 Q06124 1/20 0.63
TP53 P04637 1/20 0.60
SMN1; SMN2 Q16637 1/20 0.60
UBE2N P61088 2/20 0.59
CFTR P13569 1/20 0.59
BLM P54132 1/20 0.59
GOPC Q9HD26 1/20 0.59
GPR35 Q9HC97 1/20 0.59
ATM Q13315 1/20 0.59
KDM4E B2RXH2 1/20 0.56
ALDH1A1 P00352 1/20 0.56
HPGD P15428 1/20 0.56
HSD17B10 Q99714 1/20 0.56

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
SCHEMBL14587971 0.81 MEN1 (0.71) NQO2POLBRAD52KMT2AMEN1
SCHEMBL19407604 0.81 MEN1 (0.71) NQO2POLBRAD52KMT2AMEN1
SCHEMBL437286 0.79 HSD17B10 (0.71) NQO2POLBRAD52KMT2AMEN1
SCHEMBL8103092 0.78 POLB (0.66) NQO2POLBRAD52KMT2AMEN1
SCHEMBL2475749 0.78 NQO2 (0.63) NQO2POLBRAD52KMT2AMEN1
SCHEMBL17527072 0.77 MEN1 (0.67) NQO2POLBRAD52KMT2AMEN1
SCHEMBL21925651 0.77 POLB (0.80) NQO2POLBRAD52KMT2AMEN1
SCHEMBL20605602 0.77 RAD52 (0.85) NQO2POLBRAD52KMT2AMEN1
SCHEMBL13692682 0.77 RAD52 (0.85) NQO2POLBRAD52KMT2AMEN1
SCHEMBL15092709 0.77 RAD52 (0.70) NQO2POLBRAD52KMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9193687-B2 Phenyl N-mustard linked to DNA-affinic molecules or water-soluble aryl rings, method and their use as cancer therapeutic agents ACADEMIA SINICA (TW) 2015-11-24 US disclosed
US-20130178494-A1 PHENYL N-MUSTARD LINKED TO DNA-AFFINIC MOLECULES OR WATER-SOLUBLE ARYL RINGS, METHOD AND THEIR USE AS CANCER THERAPEUTIC AGENTS ACADEMIA SINICA (TW) 2013-07-11 US disclosed
US-8222297-B2 e.g. 1-[3-(acridin-9-ylamino)-5-hydroxymethylphenyl]-3-{4-[bis(2-chloroethyl)amino]phenyl}urea; anticarcinogenic agent; improved chemical stability and efficacy; brain tumor, breast cancer, colon cancer, leukemia, and neuroblastoma ACADEMIA SINICA (TW) 2012-07-17 US disclosed
US-20080171765-A1 Aniline or phenol mustards linked to DNA-affinic molecules or water-soluble aromatic rings and their use as cancer therapeutic agents ACADEMIA SINICA (TW) 2008-07-17 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-20080171765-A1 Aniline or phenol mustards linked to DNA-affinic molecules or water-soluble aromatic rings and their use as cancer therapeutic agents WEE1, PCNA, ATIC NQO2 32/4885POLB 150/4885RAD52 717/4885
US-20130178494-A1 PHENYL N-MUSTARD LINKED TO DNA-AFFINIC MOLECULES OR WATER-SOLUBLE ARYL RINGS, METHOD AND THEIR USE AS CANCER THERAPEUTIC AGENTS PCNA, WEE1, UNG NQO2 301/4885POLB 65/4885RAD52 175/4885

“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.