SCHEMBL3884388

SCHEMBL3884388

Nc1cc(N)c2c(c1)[nH]c1cc(N)cc(N)c12

nearest known ligand 0.35

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
TYMS P04818 1/20 0.35
KIF11 P52732 1/20 0.32
CDK4 P11802 1/20 0.32
CCND1 P24385 1/20 0.32
ALDH1A1 P00352 1/20 0.30
TSHR P16473 1/20 0.30
PARP1 P09874 1/20 0.30
PTK2 Q05397 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
SCHEMBL3874734 0.82 ESR1 (0.36)
SCHEMBL3881310 0.79 CDK4 (0.51) KIF11CDK4CCND1ALDH1A1PARP1
SCHEMBL3874879 0.74 SRC (0.39) KIF11CDK4CCND1ALDH1A1TSHR
SCHEMBL28657494 0.69 ESR1 (0.49) ALDH1A1
SCHEMBL28257167 0.67 TYMS (0.38) TYMSALDH1A1TSHRPTK2
SCHEMBL3881292 0.63 ATAD2 (0.34) TYMSALDH1A1TSHR
SCHEMBL7039106 0.62 RPS6KA3 (0.37) ALDH1A1TSHR
Hydrochloric Acid SCHEMBL9445575 0.61 RPS6KA3 (0.36) ALDH1A1TSHR
SCHEMBL4284421 0.61 CYP3A4 (0.44) ALDH1A1TSHRPTK2
SCHEMBL3876339 0.61 MAPT (0.35) ALDH1A1TSHRPTK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080098535-A1 Keratin Dyeing Compounds, Keratin Dyeing Compositions Containing Them, And Use Thereof GLENN ROBERT W JR 2008-05-01 US claimed
US-20050217038-A1 Keratin dyeing compounds, keratin dyeing compositions containing them, and use thereof PROCTER & GAMBLE COMPANY, THE 2005-10-06 US claimed
US-7491245-B2 Keratin dyeing compounds, keratin dyeing compositions containing them, and use thereof THE PROCTER & GAMBLE COMPANY (US) 2009-02-17 US disclosed
US-20080098535-A1 Keratin Dyeing Compounds, Keratin Dyeing Compositions Containing Them, And Use Thereof GLENN ROBERT W JR 2008-05-01 US disclosed
US-7331997-B2 Keratin dyeing compounds, keratin dyeing compositions containing them, and use thereof THE PROCTER & GAMBLE COMPANY (US) 2008-02-19 US disclosed
EP-1735059-A2 KERATIN DYEING COMPOUNDS, KERATIN DYEING COMPOSITIONS CONTAINING THEM, AND USE THEREOF The Procter and Gamble Company (US) 2006-12-27 EP disclosed
WO-2005099656-A2 KERATIN DYEING COMPOUNDS, KERATIN DYEING COMPOSITIONS CONTAINING THEM, AND USE THEREOF THE PROCTER & GAMBLE COMPANY (US) 2005-10-27 WO disclosed
US-20050217038-A1 Keratin dyeing compounds, keratin dyeing compositions containing them, and use thereof PROCTER & GAMBLE COMPANY, THE 2005-10-06 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-20050217038-A1 Keratin dyeing compounds, keratin dyeing compositions containing them, and use thereof KRT18, CKMT1A; CKMT1B, TUBB6 TYMS 2148/4885KIF11 779/4885CDK4 694/4885
US-20080098535-A1 Keratin Dyeing Compounds, Keratin Dyeing Compositions Containing Them, And Use Thereof KRT18, CKMT1A; CKMT1B, TUBB6 TYMS 2148/4885KIF11 779/4885CDK4 694/4885

“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.