SCHEMBL3300895

SCHEMBL3300895

Nc1nc(OCc2ccccc2)c2[nH]c(N)nc2n1

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PIN1 Q13526 7/20 0.67
MGMT P16455 6/20 0.67
CDK1 P06493 3/20 0.67
CCNB1 P14635 3/20 0.67
CCNA2 P20248 3/20 0.67
CDK2 P24941 3/20 0.67
CCNA1 P78396 3/20 0.67
CYP3A4 P08684 2/20 0.67
LMNA P02545 1/20 0.67
CYP1A2 P05177 1/20 0.67
CYP2D6 P10635 1/20 0.67
CYP2C9 P11712 1/20 0.67
TSHR P16473 1/20 0.67
NFKB1 P19838 1/20 0.67
CYP2C19 P33261 1/20 0.67
BLM P54132 1/20 0.67
PMP22 Q01453 1/20 0.67
MPO P05164 6/20 0.59
TPO P07202 1/20 0.59
EPX P11678 1/20 0.59

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
SCHEMBL4633163 0.83 CDC7 (0.59) PIN1MGMTCDK1CCNB1CCNA2
SCHEMBL8006011 0.81 MGMT (0.57) PIN1MGMTCDK1CCNB1CCNA2
6-O-Benzylguanine SCHEMBL31517079 0.80 PIN1 (1.00) PIN1MGMTCDK1CCNB1CCNA2
6-O-Benzylguanine SCHEMBL61740 0.80 PIN1 (1.00) PIN1MGMTCDK1CCNB1CCNA2
SCHEMBL16852229 0.80 MGMT (0.64) PIN1MGMTCDK1CCNB1CCNA2
6-O-Benzylguanine SCHEMBL4631744 0.79 PIN1 (0.97) PIN1MGMTCDK1CCNB1CCNA2
SCHEMBL3259848 0.79 PIN1 (0.65) PIN1MGMTCDK1CCNB1CCNA2
SCHEMBL9412153 0.78 PIN1 (0.54) PIN1MGMTCDK1CCNB1CCNA2
SCHEMBL7458810 0.78 PIN1 (0.64) PIN1MGMTCDK1CCNB1CCNA2
SCHEMBL8343286 0.77 MPO (0.59) PIN1MGMTCDK1CCNB1CCNA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140296264-A1 MGMT INHIBITOR COMBINATIONS FOR THE TREATMENT OF NEOPLASTIC DISORDERS CASE WESTERN RESERVE UNIVERSITY 2014-10-02 US claimed
US-8791081-B2 MGMT inhibitor combination for the treatment of neoplastic disorders CASE WESTERN RESERVE UNIVERSITY (US) 2014-07-29 US claimed
US-20100093647-A1 MGMT INHIBITOR COMBINATION FOR THE TREATMENT OF NEOPLASTIC DISORDERS LIU LILI 2010-04-15 US claimed
WO-2008109417-A1 MGMT INHIBITOR COMBINATIONS FOR THE TREATMENT OF NEOPLASTIC DISORDERS CASE WESTERN RESERVE UNIVERSITY (US) 2008-09-12 WO claimed
US-20140296264-A1 MGMT INHIBITOR COMBINATIONS FOR THE TREATMENT OF NEOPLASTIC DISORDERS CASE WESTERN RESERVE UNIVERSITY 2014-10-02 US disclosed
US-8791081-B2 MGMT inhibitor combination for the treatment of neoplastic disorders CASE WESTERN RESERVE UNIVERSITY (US) 2014-07-29 US disclosed
US-20100093647-A1 MGMT INHIBITOR COMBINATION FOR THE TREATMENT OF NEOPLASTIC DISORDERS LIU LILI 2010-04-15 US disclosed
WO-2008109417-A1 MGMT INHIBITOR COMBINATIONS FOR THE TREATMENT OF NEOPLASTIC DISORDERS CASE WESTERN RESERVE UNIVERSITY (US) 2008-09-12 WO disclosed
CN-1045088-C Purine and guanine compounds as inhibitors of PNP CHIROSCIENCE LTD (GB) 1999-09-15 CN disclosed
US-5912252-A Purine and guanine derivatives as PNP inhibitors DARWIN DISCOVERY LIMITED (GB) 1999-06-15 US disclosed
US-5863921-A Purine and guanine derivatives DARWIN DISCOVERY LIMITED (GB) 1999-01-26 US disclosed
EP-0873339-A1 PURINE AND GUANINE DERIVATIVES AS PNP INHIBITORS Chiroscience Limited (GB) 1998-10-28 EP disclosed
US-5736549-A INHIBITORS OF PURINE NUCLEOSIDE PHOSPHORYLASE, USED FOR TREATING OR PREVENTING TISSUE REJECTION OR SELECTIVE SUPPRESSION OF MAMMALIAN T-CELL FUNCTION CHIROSCIENCE LIMITED (GB) 1998-04-07 US disclosed
CN-1160402-A Purine and guanine compounds as inhibitors of PNP CHIROSCIENCE LTD (GB) 1997-09-24 CN disclosed
EP-0784624-A1 PURINE AND GUANINE COMPOUNDS AS INHIBITORS OF PNP Chiroscience Limited (GB) 1997-07-23 EP disclosed
WO-1997012887-A1 PURINE AND GUANINE DERIVATIVES AS PNP INHIBITORS CHIROSCIENCE LIMITED (GB) 1997-04-10 WO disclosed
WO-1996011200-A1 PURINE AND GUANINE COMPOUNDS AS INHIBITORS OF PNP CHIROSCIENCE LIMITED (GB) 1996-04-18 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-20100093647-A1 MGMT INHIBITOR COMBINATION FOR THE TREATMENT OF NEOPLASTIC DISORDERS MGMT, MSH2, UNG PIN1 2059/4885MGMT 1/4885CDK1 566/4885
US-20140296264-A1 MGMT INHIBITOR COMBINATIONS FOR THE TREATMENT OF NEOPLASTIC DISORDERS MGMT, MSH2, UNG PIN1 1953/4885MGMT 1/4885CDK1 566/4885

“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.