SCHEMBL3561849

SCHEMBL3561849

O=[N+]([O-])c1cnc(Cl)nc1N1CCOCC1

nearest known ligand 0.55

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 4/20 0.55
CYP2C9 P11712 4/20 0.55
MAPT P10636 7/20 0.52
ALDH1A1 P00352 6/20 0.52
CYP2C19 P33261 2/20 0.52
POLB P06746 3/20 0.46
HPGD P15428 1/20 0.46
ABL1 P00519 1/20 0.44
BCR P11274 1/20 0.44
HTT P42858 1/20 0.43
CYP3A4 P08684 1/20 0.42
CYP2D6 P10635 1/20 0.42
CTSB P07858 1/20 0.42
PKM P14618 1/20 0.42
MAPK1 P28482 2/20 0.41
TDP1 Q9NUW8 1/20 0.41

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
SCHEMBL1710259 0.85 ALDH1A1 (0.57) CYP1A2CYP2C9MAPTALDH1A1CYP2C19
SCHEMBL11824324 0.82 ABL1 (0.43) CYP1A2CYP2C9MAPTALDH1A1CYP2C19
SCHEMBL3537856 0.81 MAPT (0.48) MAPTALDH1A1POLBABL1BCR
SCHEMBL3239219 0.78 CYP1A2 (0.59) CYP1A2CYP2C9MAPTALDH1A1CYP2C19
SCHEMBL1918121 0.78 KMT2A (0.52) CYP1A2CYP2C9MAPTALDH1A1HTT
SCHEMBL2711422 0.77 CYP1A2 (0.58) CYP1A2CYP2C9MAPTALDH1A1CYP2C19
SCHEMBL1935491 0.77 KDM4E (0.46) CYP1A2MAPTALDH1A1POLBABL1
SCHEMBL3403145 0.77 CYP1A2 (0.61) CYP1A2CYP2C9MAPTALDH1A1CYP2C19
SCHEMBL3730126 0.76 PIK3CD (0.51) CYP1A2CYP2C9MAPTALDH1A1CYP2C19
SCHEMBL3344468 0.74 ALDH1A1 (0.63) ALDH1A1ABL1BCRMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3066093-B9 GSK-3 INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-02-07 EP disclosed
EP-3066093-B9 GSK-3 INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-02-07 EP disclosed
EP-3066093-B1 GSK-3 INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-10-04 EP disclosed
EP-3066093-B1 GSK-3 INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-10-04 EP disclosed
US-9718804-B2 GSK-3 inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-08-01 US disclosed
US-9718804-B2 GSK-3 inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-08-01 US disclosed
US-9718804-B2 GSK-3 inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-08-01 US disclosed
US-20160272621-A1 GSK-3 INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2016-09-22 US disclosed
US-20160272621-A1 GSK-3 INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2016-09-22 US disclosed
US-20160272621-A1 GSK-3 INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2016-09-22 US disclosed
US-7696204-B2 Pharmaceutical compounds LUDWIG INSTITUTE FOR CANCER RESEARCH (CH) 2010-04-13 US disclosed
US-7696204-B2 Pharmaceutical compounds LUDWIG INSTITUTE FOR CANCER RESEARCH (CH) 2010-04-13 US disclosed
US-20090156601-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER F. HOFFMANN-LA ROCHE AG (CH) 2009-06-18 US disclosed
US-20090156601-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER F. HOFFMANN-LA ROCHE AG (CH) 2009-06-18 US disclosed
US-20090156601-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER F. HOFFMANN-LA ROCHE AG (CH) 2009-06-18 US disclosed
US-20090042884-A1 Pharmaceutical Compounds F.HOFFMANN-LA ROCHE AG (CH) 2009-02-12 US disclosed
US-20090042884-A1 Pharmaceutical Compounds F.HOFFMANN-LA ROCHE AG (CH) 2009-02-12 US disclosed
US-20090042884-A1 Pharmaceutical Compounds F.HOFFMANN-LA ROCHE AG (CH) 2009-02-12 US disclosed
WO-2007042810-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER LUDWIG INSTITUTE FOR CANCER RESEARCH (CH) 2007-04-19 WO disclosed
WO-2007042806-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER LUDWIG INSTITUTE FOR CANCER RESEARCH (CH) 2007-04-19 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 (3 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-20090042884-A1 Pharmaceutical Compounds PIK3CA, JAK1, PIK3R1 CYP1A2 619/4885CYP2C9 648/4885MAPT 2901/4885
US-20090156601-A1 PYRIMIDINE DERIVATIVES FOR THE TREATMENT OF CANCER NR3C1, NR4A3, NR4A1 CYP1A2 1261/4885CYP2C9 1548/4885MAPT 3800/4885
US-20160272621-A1 GSK-3 INHIBITORS GSK3B, GSK3A, GSKIP CYP1A2 1779/4885CYP2C9 2267/4885MAPT 90/4885

“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.