SCHEMBL1186775

SCHEMBL1186775

CC(C)[C@H](CO)Nc1nc(N2CCN(c3ccccc3C#N)CC2)nc2c1[S+]([O-])CC2

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PHGDH O43175 1/20 0.37
▸ ALDH1A1 P00352 3/20 0.33
▸ KDM4E B2RXH2 2/20 0.33
▸ LMNA P02545 1/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ DRD4 P21917 6/20 0.33
▸ DRD2 P14416 5/20 0.33
▸ DRD3 P35462 3/20 0.33
▸ CYP1A2 P05177 1/20 0.32
▸ CYP3A4 P08684 1/20 0.32
▸ CYP2D6 P10635 1/20 0.32
▸ HTR2A P28223 1/20 0.32
▸ THPO P40225 1/20 0.32
▸ HIF1A Q16665 1/20 0.32
▸ POLB P06746 1/20 0.32
▸ MAPT P10636 1/20 0.32
▸ P2RX3 P56373 2/20 0.31
▸ P2RX2 Q9UBL9 2/20 0.31
▸ C5AR1 P21730 1/20 0.31
▸ HTR1A P08908 1/20 0.31

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
SCHEMBL9273336 1.00 PHGDH (0.37) PHGDHALDH1A1KDM4ELMNASMN1; SMN2
SCHEMBL12872225 0.89 MAT2A (0.35) ALDH1A1KDM4ELMNASMN1; SMN2DRD2
SCHEMBL8033487 0.89 MAT2A (0.35) ALDH1A1KDM4ELMNASMN1; SMN2DRD2
SCHEMBL8037090 0.84 P2RX3 (0.31) P2RX3P2RX2
SCHEMBL1187431 0.84 P2RX3 (0.31) P2RX3P2RX2
SCHEMBL8043798 0.82 OPRD1 (0.37) ALDH1A1KDM4ELMNASMN1; SMN2
SCHEMBL194327 0.81 CCNA2 (0.33) ALDH1A1KDM4ELMNASMN1; SMN2
SCHEMBL7715595 0.81 CCNA2 (0.33) ALDH1A1KDM4ELMNASMN1; SMN2
SCHEMBL12872284 0.81 HRH4 (0.38) PHGDHKDM4ELMNADRD4DRD2
SCHEMBL8034806 0.81 HRH4 (0.38) PHGDHKDM4ELMNADRD4DRD2

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
EP-2214673-B1 PHENYL-SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES BOEHRINGER INGELHEIM INT (DE) 2012-05-30 — — EP disclosed
US-20110028441-A1 NOVEL PHENYL-SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-02-03 — — US disclosed
US-20110028441-A1 NOVEL PHENYL-SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-02-03 — — US disclosed
US-20110028441-A1 NOVEL PHENYL-SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-02-03 — — 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 (1 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-20110028441-A1 NOVEL PHENYL-SUBSTITUTED PIPERAZINO-DIHYDROTHIENOPYRIMIDINES DPYD, DPM1, DDX41 PHGDH 526/4885ALDH1A1 585/4885KDM4E 3174/4885

“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.

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