lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4cccc(Cl)c4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: WOWVVRMVWVSWPY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 486.98, ALogP 5.92, HBA 6, HBD 1, PSA 58.35, QED 0.31
Compound (SMILES): Cc1cccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CN(C)C)ccn34)n2)c1
InChIKey: RHZVNCMZUGTVMW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 466.56, ALogP 5.58, HBA 6, HBD 1, PSA 58.35, QED 0.34
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4ccc(F)cc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: LGOYOPVNRQTDRF-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 470.53, ALogP 5.41, HBA 6, HBD 1, PSA 58.35, QED 0.34
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NCc4ccc(Cl)cc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: ODTFBYHPXOCKTI-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 486.98, ALogP 5.92, HBA 6, HBD 1, PSA 58.35, QED 0.31
Compound (SMILES): Cc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CN(C)C)ccn34)n2)cc1
InChIKey: NEBRXNXVUOFFFB-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.121 nM (pChEMBL 9.920000076293945)
Descriptors: MW 466.56, ALogP 5.58, HBA 6, HBD 1, PSA 58.35, QED 0.34
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(Nc4ccccn4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: KOHXYIVZWQWNHC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 439.5, ALogP 4.8, HBA 7, HBD 1, PSA 71.24, QED 0.41
Compound (SMILES): CCC(=O)Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: BZKGYZNAUCGBDF-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 418.48, ALogP 4.01, HBA 6, HBD 1, PSA 75.42, QED 0.51
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NC(=O)C4CC4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: QNIFAASGNLDODC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 430.49, ALogP 4.01, HBA 6, HBD 1, PSA 75.42, QED 0.5
Compound (SMILES): CCCC(=O)Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: ORVONZJQZUKQIV-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 432.5, ALogP 4.4, HBA 6, HBD 1, PSA 75.42, QED 0.47
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NC(=O)C4CCC4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: JHXOUIIUJWQJAO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 444.51, ALogP 4.4, HBA 6, HBD 1, PSA 75.42, QED 0.48
Compound (SMILES): CCCCC(=O)Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: RZEVVXNRODUQMA-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 446.53, ALogP 4.79, HBA 6, HBD 1, PSA 75.42, QED 0.42
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NC(=O)C4CCCC4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: FYOSJYPTBVBHEM-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 458.54, ALogP 4.79, HBA 6, HBD 1, PSA 75.42, QED 0.45
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(S(C)(=O)=O)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: SCGLOANKROYCCV-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.49, ALogP 3.06, HBA 7, HBD 0, PSA 80.46, QED 0.46
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(S(=O)(=O)c4ccccc4)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: OBELHMUQLCDHGJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 487.56, ALogP 4.49, HBA 7, HBD 0, PSA 80.46, QED 0.33
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NC=O)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: LUAXVQZMAPQUCD-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 390.42, ALogP 3.23, HBA 6, HBD 1, PSA 75.42, QED 0.51
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(NC(=O)NC(C)(C)C)n3)c(-c3ccc(F)cc3)nc2c1
InChIKey: ABEIXLKRILHYRC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 4.39 nM (pChEMBL 8.359999656677246)
Descriptors: MW 461.55, ALogP 4.58, HBA 6, HBD 2, PSA 87.45, QED 0.45
Compound (SMILES): COC(=O)Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1
InChIKey: SCLSTPDVIMPXCU-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 420.45, ALogP 3.84, HBA 7, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): Cc1cnc(N)nc1-c1c(-c2ccc(F)cc2)nc2cc(CN(C)C)ccn12
InChIKey: UMZLDNLDQDGBGP-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 72.34, QED 0.59
Compound (SMILES): CN(C)Cc1ccn2c(-c3nc(N)ncc3C#N)c(-c3ccc(F)cc3)nc2c1
InChIKey: RJTHXUMKEOYAFE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 387.42, ALogP 3.11, HBA 7, HBD 1, PSA 96.13, QED 0.58
Compound (SMILES): CN(C)Cc1ccn2c(-c3nc(N)ncc3F)c(-c3ccc(F)cc3)nc2c1
InChIKey: PRJZZQDPTAVIJR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 380.4, ALogP 3.38, HBA 6, HBD 1, PSA 72.34, QED 0.59
Compound (SMILES): CN(C)Cc1ccn2c(-c3nc(N)ncc3Br)c(-c3ccc(F)cc3)nc2c1
InChIKey: ZTOXZGFRPKZXLT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 441.31, ALogP 4, HBA 6, HBD 1, PSA 72.34, QED 0.52
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)c(Br)c3)nc2c1
InChIKey: BKJWKUMTUMMVEZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 441.31, ALogP 4, HBA 6, HBD 1, PSA 72.34, QED 0.52
Compound (SMILES): Nc1cc(Cl)ccc1O
InChIKey: SWFNPENEBHAHEB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 143.57, ALogP 1.63, HBA 2, HBD 2, PSA 46.25, QED 0.43
Compound (SMILES): Cc1cc(-c2nc3cc(CN(C)C)ccn3c2-c2ccnc(N)n2)ccc1F
InChIKey: NHMPOUQWHDNUBG-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 72.34, QED 0.59
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(Cl)cc3)nc2c1
InChIKey: PCVVZFXEMFAXCJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 378.87, ALogP 3.76, HBA 6, HBD 1, PSA 72.34, QED 0.59
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)cc3F)nc2c1
InChIKey: WCBRDLGHQPXONG-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 380.4, ALogP 3.38, HBA 6, HBD 1, PSA 72.34, QED 0.59
Compound (SMILES): Cc1ccc(C)c(N)c1
InChIKey: VOWZNBNDMFLQGM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 121.18, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.52
Compound (SMILES): CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3c(F)cc(F)cc3F)nc2c1
InChIKey: JEPGVLTVLHPTEV-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella cGMP-dependent protein kinase by Ten_K assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 398.39, ALogP 3.52, HBA 6, HBD 1, PSA 72.34, QED 0.57
Compound (SMILES): CCOc1ccc(N)cc1
InChIKey: IMPPGHMHELILKG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 137.18, ALogP 1.67, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): COc1ccc(C)cc1N
InChIKey: WXWCDTXEKCVRRO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 137.18, ALogP 1.59, HBA 2, HBD 1, PSA 35.25, QED 0.6
Compound (SMILES): COc1cc(-c2ccc(N)c(OC)c2)ccc1N
InChIKey: JRBJSXQPQWSCCF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 244.29, ALogP 2.54, HBA 4, HBD 2, PSA 70.5, QED 0.81
Compound (SMILES): Nc1ccc(Oc2ccccc2)cc1
InChIKey: WOYZXEVUWXQVNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: IC50 = 91400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 185.23, ALogP 3.06, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): O=C1Cc2cnn(-c3ccc(Cl)cc3)c2-c2ccccc2N1
InChIKey: UBAJJXLCCUSREO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 309.76, ALogP 3.69, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(-n2ncc3c2-c2ccccc2NC(=O)C3)cc1
InChIKey: VBVSMMHTZSXQHM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 331.42, ALogP 4.33, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): O=C1Cc2cnn(-c3cccc(Cl)c3)c2-c2ccccc2N1
InChIKey: JQXSBCSOPNEQQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 309.76, ALogP 3.69, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Oc1ncc(N(CCCl)CCCl)c(O)n1
InChIKey: IDPUKCWIGUEADI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 252.1, ALogP 1.17, HBA 5, HBD 2, PSA 69.48, QED 0.77
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C
InChIKey: GEUJJEYGSRWXPC-JISBIHODSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.32, ALogP 1.61, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: JIAJERGOUFOENU-LNAOLWRRSA-N
Target: Non-secretory ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: P10153
Assay: Inhibition of EDN
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 797.35, ALogP -2.29, HBA 20, HBD 9, PSA 398.98, QED 0.08
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCc1ncccc1F
InChIKey: HXSSMNFLJBUALU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.4, ALogP 3.69, HBA 5, HBD 2, PSA 90.7, QED 0.52
Compound (SMILES): CC(C)Nc1ncc(-c2cc(N)cc(C(=O)O)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: SIAKHDMWYDCMCW-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 477.53, ALogP 1.61, HBA 8, HBD 6, PSA 189.21, QED 0.15
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2c(O)cccc2C1
InChIKey: ACDYFMOSSUKHJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CC(C)Nc1ncc(-c2cc(N)cc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: QSQHURJFJLCPEH-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.53, ALogP 1.5, HBA 8, HBD 6, PSA 177.93, QED 0.17
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc(O)ccc2C1
InChIKey: PACGJHIALGCWJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): Cc1nn(-c2cccc(CN)c2)c2c(F)c(-c3ccc(N4CCCC4=O)cc3)ccc12
InChIKey: JGKHUDVYQPUWSH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 414.48, ALogP 4.73, HBA 4, HBD 1, PSA 64.15, QED 0.53
Compound (SMILES): CCCN(CCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: JNTZATOMFKWPTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 407.6, ALogP 4.17, HBA 4, HBD 1, PSA 29.95, QED 0.71
Compound (SMILES): Oc1ccc2c(c1)CC(N(CCc1cccs1)CCN1CCN(c3ccccc3)CC1)CC2
InChIKey: KNYXBOOAPFHWMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 461.68, ALogP 4.68, HBA 5, HBD 1, PSA 29.95, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc(O)c(O)cc2C1
InChIKey: GNMGTHXPOHHXCC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 409.57, ALogP 3.49, HBA 5, HBD 2, PSA 50.18, QED 0.69
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2cc(O)c(O)cc2C1
InChIKey: BTNRAFHTPKZOBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 437.63, ALogP 4.27, HBA 5, HBD 2, PSA 50.18, QED 0.45
Compound (SMILES): Cc1nn(-c2cccc(CN)c2)c2cc(-c3ccc(N4CCCC4=O)cc3)ccc12
InChIKey: XGRNLVFNWUBURD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki > 14400 nM (pChEMBL 4.8420000076293945)
Descriptors: MW 396.49, ALogP 4.59, HBA 4, HBD 1, PSA 64.15, QED 0.55
Compound (SMILES): Cc1nn(-c2cccc(CN)c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3)ccc12
InChIKey: SQBDNZQCKOXVTI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 428.51, ALogP 5.12, HBA 4, HBD 1, PSA 64.15, QED 0.49
Compound (SMILES): Cc1nn(-c2cccc(CN)c2)c2cc(-c3ccc(N4CCCCC4=O)cc3)ccc12
InChIKey: ZRUOGDLLXUDOMG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.52, ALogP 4.98, HBA 4, HBD 1, PSA 64.15, QED 0.52
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3F)ccc12
InChIKey: SWOFOUGTEKMASG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.48, ALogP 5.52, HBA 6, HBD 1, PSA 90.18, QED 0.37
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4ccc(-c5ccc(N6CCCCC6=O)cc5F)c(F)c43)cc12
InChIKey: JAIIWGDOICMHHK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 527.45, ALogP 6.23, HBA 6, HBD 1, PSA 90.18, QED 0.28
Compound (SMILES): NC(=O)c1nn(-c2ccc3onc(N)c3c2)c2c(F)c(-c3ccc(N4CCCCC4=O)cc3F)ccc12
InChIKey: SSQLZVKKFYFNKQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 502.48, ALogP 4.31, HBA 7, HBD 2, PSA 133.27, QED 0.38
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIKey: MGUDDBRJHXFTEY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.52, ALogP 4.04, HBA 9, HBD 2, PSA 134.02, QED 0.33
Compound (SMILES): CN(C)Cc1[nH]ncc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIKey: WSQATAJBAWYABP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 528.52, ALogP 4.24, HBA 8, HBD 3, PSA 144.88, QED 0.29
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIKey: QNAZSARXQYTHPS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 538.56, ALogP 5.52, HBA 7, HBD 2, PSA 116.2, QED 0.29
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(N)cc2C1
InChIKey: FJXRWQLSUYHSFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.59, ALogP 3.66, HBA 4, HBD 1, PSA 35.74, QED 0.73
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc3c(c2C1)CC(=O)N3
InChIKey: PJWMINWCBXFJAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 432.61, ALogP 3.57, HBA 4, HBD 1, PSA 38.82, QED 0.73
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2c(O)cccc2C1
InChIKey: ZGSHIAJEAFZHNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 9.56 nM (pChEMBL 8.020000457763672)
Descriptors: MW 423.6, ALogP 3.79, HBA 5, HBD 1, PSA 39.18, QED 0.7
Compound (SMILES): CCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2c(O)cccc2C1
InChIKey: VBPWMWMHKVCXQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 462.47, ALogP 5.09, HBA 4, HBD 1, PSA 29.95, QED 0.62
Compound (SMILES): CN(C)Cc1cccnc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIKey: WRLHLEHCJIXIGH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2255 nM (pChEMBL 5.650000095367432)
Descriptors: MW 539.55, ALogP 4.92, HBA 8, HBD 2, PSA 129.09, QED 0.31
Compound (SMILES): Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: NMUSYJAQQFHJEW-KVTDHHQDSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 244.21, ALogP -3.17, HBA 9, HBD 4, PSA 143.72, QED 0.43
Compound (SMILES): CN(C)Cc1ccncc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIKey: OKSQVVQLESNMEU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 539.55, ALogP 4.92, HBA 8, HBD 2, PSA 129.09, QED 0.31
Compound (SMILES): CN(C)Cc1cnccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIKey: MAQKQDYMLDYTKU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 539.55, ALogP 4.92, HBA 8, HBD 2, PSA 129.09, QED 0.31
Compound (SMILES): CN(C)Cc1ncccc1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIKey: FFFFWKNRTFCAMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 539.55, ALogP 4.92, HBA 8, HBD 2, PSA 129.09, QED 0.31
Compound (SMILES): CN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIKey: BWRIUUBREKWKOF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 511.49, ALogP 4.96, HBA 8, HBD 2, PSA 129.09, QED 0.33
Compound (SMILES): CN(C)CCN(c1ccccc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIKey: MQMJNTNJZXDLIT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 567.6, ALogP 5.49, HBA 8, HBD 2, PSA 119.44, QED 0.25
Compound (SMILES): CN(C)CCN(c1cccnc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIKey: LUFIRQURXPBAOK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 568.59, ALogP 4.89, HBA 9, HBD 2, PSA 132.33, QED 0.27
Compound (SMILES): CN(C)CCN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIKey: MNJNTWVQZAJTOG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 568.59, ALogP 4.89, HBA 9, HBD 2, PSA 132.33, QED 0.27
Compound (SMILES): CN(C)CCCN(c1ccncc1)c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1
InChIKey: BSOGETFZKSQMJK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 582.62, ALogP 5.28, HBA 9, HBD 2, PSA 132.33, QED 0.24
Compound (SMILES): N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
InChIKey: LUALIOATIOESLM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 365.5, ALogP 4.01, HBA 5, HBD 1, PSA 50.5, QED 0.89
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
InChIKey: HWHLPVGTWGOCJO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 2449.8 nM (pChEMBL 5.610000133514404)
Descriptors: MW 301.47, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChIKey: FZSPJBYOKQPKCD-VIFPVBQESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 255.75, ALogP 2.55, HBA 3, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): CCN(CCCc1ccccc1)CCCc1ccccc1
InChIKey: ZPFXAOWNKLFJDN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.44, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: HTIQEAQVCYTUBX-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of TREK-1 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 408.88, ALogP 2.27, HBA 7, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1
InChIKey: CJAVTWRYCDNHSM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.37, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
InChIKey: OJGDCBLYJGHCIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin)
Measurement: IC50 = 195.8 nM (pChEMBL 6.710000038146973)
Descriptors: MW 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
InChIKey: GIYAQDDTCWHPPL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.25, ALogP 2.11, HBA 4, HBD 2, PSA 67.59, QED 0.74
Compound (SMILES): CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1
InChIKey: RYOOHIUJEJZCFT-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of ASP+ after 2 mins by fluorescence assay
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 320.48, ALogP 3.25, HBA 4, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
InChIKey: FLNXBVJLPJNOSI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.87, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccncc1
InChIKey: WRHZTTISLCLBBE-OQLLNIDSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 226.24, ALogP 1.24, HBA 4, HBD 1, PSA 67.24, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccccc1
InChIKey: FEHWEDNVSQUYNH-XNTDXEJSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 225.25, ALogP 1.85, HBA 3, HBD 1, PSA 54.35, QED 0.64
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1
InChIKey: AGJBLWCLQCKRJP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 13749.6 nM (pChEMBL 4.860000133514404)
Descriptors: MW 317.47, ALogP 4.24, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(Br)cc1
InChIKey: HVMRJFFCKYXQOK-CXUHLZMHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.15, ALogP 2.61, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BFUJHVVEMMWLHC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.85, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc([N+](=O)[O-])cc1
InChIKey: SSGCHTFAHFBUJG-OQLLNIDSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cccs1
InChIKey: OVTBJOBSMVRHJS-MDWZMJQESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 231.28, ALogP 1.91, HBA 4, HBD 1, PSA 54.35, QED 0.65
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C
InChIKey: AKNNEGZIBPJZJG-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 23910 nM (pChEMBL 4.619999885559082)
Descriptors: MW 413.43, ALogP 2.88, HBA 8, HBD 0, PSA 75.69, QED 0.71
Compound (SMILES): OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: RQXCLMGKHJWMOA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.43, ALogP 3.8, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChIKey: RUJBDQSFYCKFAA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.46, ALogP 4.44, HBA 6, HBD 0, PSA 61.64, QED 0.74
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-PJPHBNEVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: [3H]-NMS Binding Assay: Assays were carried out at 25° C. Membrane preparations from stably transfected chinese hamster ovary-K1 cells (CHO) expressing the genes for the human muscarinic receptors Hm3 were used. For determination of IC, membrane preparations were suspended in DPBS to a final concentration of 89 μg/ml for the Hm3 subtype. The membrane suspension was incubated with the tritiated compound for 60 min. After incubation the membrane fraction was separated by filtration and the bound radioactivity determined. Non specific binding was determined by addition of 10^−4 M atropine. At least six concentrations were assayed in duplicate to generate individual displacement curves.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1
InChIKey: ZUXABONWMNSFBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding of Compound 102 to Dopamine D2 Receptors (Cell-Based Assay): The ability of Compound 102 to bind dopamine D2 receptors was measured in a cell-based assay. Dopamine D2 receptor cells were seeded in a half a black, clear-bottomed 96 well plate. At a density of 15,000 cells/well to a volume of 25 μL and were left to incubate overnight. Calcium 5 dye in HEPES buffered HBSS (Hanks' balanced salt solution) was prepared and 10 μL was added to each well and the mixture was left to sit at 37° C. for 1 hour. After equilibration, 5 μL of the test compound and controls were added to the wells and incubated at room temperature for 10 minutes. Fluorescence was measured every 1.52 seconds. After 20 seconds 10 μL of dopamine (at EC80 concentration) was added and the fluorescence monitored for 2 minutes with excitation at 452 nm and emission at 525 nm.
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.83, ALogP 2.03, HBA 4, HBD 1, PSA 30.87, QED 0.87
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: XHEXBBPSQHCXFU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]RTX displacement.
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 565.78, ALogP 4.91, HBA 5, HBD 3, PSA 96.53, QED 0.28
Compound (SMILES): CC(C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: FCEIDPNJEFCNEY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 530.73, ALogP 5.02, HBA 5, HBD 2, PSA 101.57, QED 0.42
Compound (SMILES): CC(C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VUJKAHHLCSGVDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 548.72, ALogP 5.16, HBA 5, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): CC(C(=O)NCC(COC(=O)C(C)(C)C)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIKey: PBLMAPNZDLBYOS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 565.18, ALogP 5.68, HBA 5, HBD 2, PSA 101.57, QED 0.36
Compound (SMILES): COc1cc(C(C)C(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: ITXHLTBQNZPKSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 560.76, ALogP 5.03, HBA 6, HBD 2, PSA 110.8, QED 0.37
Compound (SMILES): Cc1ccc(CC(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: MBFLALIYFBMPJK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 537.72, ALogP 4.23, HBA 5, HBD 3, PSA 96.53, QED 0.31
Compound (SMILES): Cc1ccc(CC(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: NJQVVEQQDASVGB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.68, ALogP 4.34, HBA 5, HBD 2, PSA 101.57, QED 0.47
Compound (SMILES): Cc1ccc(CC(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: JWXHFGHEMXYZOR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 520.67, ALogP 4.48, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Cc1ccc(CC(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(Cl)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: UJUTVGATQFTSHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 537.12, ALogP 5, HBA 5, HBD 2, PSA 101.57, QED 0.42
Compound (SMILES): COc1cc(C(C)C(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: OYGOFWNPGFKSDH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 532.7, ALogP 4.35, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): Cc1ccc(CC(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: KEBSGEOWFWZBNL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 516.7, ALogP 4.52, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): Cc1ccc(CC(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: FOJDWLDFVVPKDW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 534.69, ALogP 4.66, HBA 5, HBD 2, PSA 101.57, QED 0.43
Compound (SMILES): COc1cc(C(C)(C)C(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: ZWXVCXZXXCMLFX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 546.73, ALogP 4.53, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): Cc1ccc(CC(CNC(=O)C2(c3ccc(NS(C)(=O)=O)cc3)CC2)COC(=O)C(C)(C)C)cc1C
InChIKey: CXTIQQLCXJJMIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.69, ALogP 4.27, HBA 5, HBD 2, PSA 101.57, QED 0.46
Compound (SMILES): Cc1ccc(CC(CNC(=O)C2(c3ccc(NS(C)(=O)=O)c(F)c3)CC2)COC(=O)C(C)(C)C)cc1C
InChIKey: BZSPLBLRORRSLJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 532.68, ALogP 4.41, HBA 5, HBD 2, PSA 101.57, QED 0.44
Compound (SMILES): COc1cc(C2(C(=O)NCC(COC(=O)C(C)(C)C)Cc3ccc(C)c(C)c3)CC2)ccc1NS(C)(=O)=O
InChIKey: SNACNEOXLOPRQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 544.71, ALogP 4.28, HBA 6, HBD 2, PSA 110.8, QED 0.41
Compound (SMILES): C[C@@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LJHJNIOBCLQUIS-MJGOQNOKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 492.61, ALogP 3.87, HBA 5, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): C[C@H](C(=O)NC[C@@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LJHJNIOBCLQUIS-HKUYNNGSSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 492.61, ALogP 3.87, HBA 5, HBD 2, PSA 101.57, QED 0.49
Compound (SMILES): C[C@@H](C(=O)NC[C@H](COC(=O)C(C)(C)C)Cc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LJHJNIOBCLQUIS-IEBWSBKVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 492.61, ALogP 3.87, HBA 5, HBD 2, PSA 101.57, QED 0.49