SCHEMBL9969401

SCHEMBL9969401

CC(C)(C)c1ccc(Cn2cc(CCO)nn2)cc1

nearest known ligand 0.63

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 3/20 0.63
HSP90AA1 P07900 6/20 0.58
HSP90AB1 P08238 6/20 0.58
NOTUM Q6P988 1/20 0.52
CYP19A1 P11511 5/20 0.51
MGAM O43451 2/20 0.50
GAA P10253 2/20 0.50
SI P14410 2/20 0.50
MGAM2 Q2M2H8 2/20 0.50

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
SCHEMBL2819423 0.88 NOTUM (0.68) HDAC1HSP90AA1HSP90AB1NOTUMCYP19A1
SCHEMBL2823001 0.86 HDAC1 (0.63) HDAC1HSP90AB1NOTUMCYP19A1
SCHEMBL9969547 0.84 HDAC1 (0.61) HDAC1NOTUMCYP19A1
SCHEMBL19941362 0.81 NOTUM (0.56) HDAC1HSP90AB1NOTUMCYP19A1
SCHEMBL9969765 0.75 TGM2 (0.64) NOTUMCYP19A1
SCHEMBL17336980 0.74 HSP90AA1 (0.61) HDAC1HSP90AA1HSP90AB1
SCHEMBL14270133 0.74 NOTUM (0.49) HDAC1HSP90AB1NOTUMCYP19A1
SCHEMBL2821391 0.74 NOTUM (0.68) HDAC1HSP90AA1HSP90AB1NOTUMCYP19A1
SCHEMBL10094367 0.74 HSP90AA1 (0.57) HDAC1HSP90AA1HSP90AB1NOTUMMGAM
SCHEMBL16219151 0.73 TYR (0.60) HDAC1HSP90AB1NOTUMCYP19A1

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-8841263-B2 Macrocyclic compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2014-09-23 US disclosed
US-8841263-B2 Macrocyclic compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2014-09-23 US disclosed
US-20120252747-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME SILICON VALLEY BANK 2012-10-04 US disclosed
US-20120252747-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME SILICON VALLEY BANK 2012-10-04 US disclosed
US-8202843-B2 Macrocyclic compounds and methods of making and using the same RIB-X PHARMACEUTICALS, INC. (US) 2012-06-19 US disclosed
US-8202843-B2 Macrocyclic compounds and methods of making and using the same RIB-X PHARMACEUTICALS, INC. (US) 2012-06-19 US disclosed
US-20080045585-A1 Macrocyclic Compounds And Methods Of Making And Using The Same BioVersys AG (CH) 2008-02-21 US disclosed
US-20080045585-A1 Macrocyclic Compounds And Methods Of Making And Using The Same BioVersys AG (CH) 2008-02-21 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-20120252747-A1 MACROCYCLIC COMPOUNDS AND METHODS OF MAKING AND USING THE SAME CCNO, PTGDR, CCNE1 HDAC1 251/4885HSP90AA1 3792/4885HSP90AB1 3737/4885
US-20080045585-A1 Macrocyclic Compounds And Methods Of Making And Using The Same VIP, PROKR1, PGC HDAC1 701/4885HSP90AA1 2101/4885HSP90AB1 2458/4885

“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.