SCHEMBL9999876

SCHEMBL9999876

CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 1/20 0.53
FOLR1 P15328 6/20 0.51
HTR1A P08908 1/20 0.50
FOLH1 Q04609 3/20 0.46
CHRM1 P11229 3/20 0.46
CHRM3 P20309 3/20 0.46
MLNR O43193 1/20 0.46
NR1I2 O75469 1/20 0.46
PGR P06401 1/20 0.46
ADRB1 P08588 1/20 0.46
ADORA3 P0DMS8 1/20 0.46
DRD2 P14416 1/20 0.46
ADRA2B P18089 1/20 0.46
ADRA2C P18825 1/20 0.46
CNR1 P21554 1/20 0.46
DRD1 P21728 1/20 0.46
TBXA2R P21731 1/20 0.46
SLC6A2 P23975 1/20 0.46
HRH2 P25021 1/20 0.46
HTR2C P28335 1/20 0.46

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
SCHEMBL18263260 0.96 PTPN1 (0.57) PTPN1FOLR1HTR1AFOLH1CHRM1
SCHEMBL15095695 0.96 PTPN1 (0.57) PTPN1FOLR1HTR1AFOLH1CHRM1
SCHEMBL18263258 0.96 PTPN1 (0.57) PTPN1FOLR1HTR1AFOLH1CHRM1
Water SCHEMBL17099468 0.95 PTPN1 (0.57) PTPN1FOLR1HTR1AFOLH1CHRM1
Water SCHEMBL17099467 0.95 PTPN1 (0.57) PTPN1FOLR1HTR1AFOLH1CHRM1
Water SCHEMBL30750796 0.95 PTPN1 (0.57) PTPN1FOLR1HTR1AFOLH1CHRM1
SCHEMBL24663017 0.93 PTPN1 (0.54) PTPN1FOLR1HTR1AFOLH1CHRM1
SCHEMBL17694083 0.93 PTPN1 (0.54) PTPN1FOLR1HTR1AFOLH1CHRM1
SCHEMBL16609775 0.93 PTPN1 (0.53) PTPN1FOLR1HTR1AFOLH1CHRM1
SCHEMBL24699840 0.93 PTPN1 (0.58) PTPN1FOLR1HTR1AFOLH1CHRM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180099934-A1 PSMA-TARGETED NIR DYES AND THEIR USES On Target Laboratories, Inc. 2018-04-12 US disclosed
US-20120164635-A1 LARGE STOKE SHIFT NIR DYES VANDERBILT UNIVERSITY 2012-06-28 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-20180099934-A1 PSMA-TARGETED NIR DYES AND THEIR USES FOLH1, KLK3, PSMA6 PTPN1 4675/4885FOLR1 8/4885HTR1A 4003/4885
US-20120164635-A1 LARGE STOKE SHIFT NIR DYES SLC7A5, SLC43A1, SPIN3 PTPN1 4518/4885FOLR1 289/4885HTR1A 2696/4885

“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.