lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(-c4ccccc4)nc4ccccc34)c(F)c1)N(C)C2=O
InChIKey: PRCSUQWRLKQCIO-JMWAVFDPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE catalytic domain by FRET assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.57, ALogP 5.7, HBA 5, HBD 0, PSA 68.73, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1ccc(Cl)c(-c2ccco2)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GBYDAJHWAIPJES-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.33, ALogP 5.44, HBA 4, HBD 1, PSA 76.38, QED 0.58
Compound (SMILES): Cc1ccc(-c2cncc(NC(=O)C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)c2)s1
InChIKey: SELHIMASMNUSIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.97, ALogP 4.96, HBA 5, HBD 1, PSA 76.13, QED 0.62
Compound (SMILES): Cc1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)no1
InChIKey: FIQBLSYSOCCIEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 342.8, ALogP 2.83, HBA 5, HBD 1, PSA 89.27, QED 0.92
Compound (SMILES): Cc1cnc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: GSHYOAZTBVECBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YTVVUEHBECILFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.93, ALogP 3.56, HBA 5, HBD 1, PSA 81.06, QED 0.85
Compound (SMILES): O=C(O)CSc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: JTCYKOZBAMATGW-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 257.22, ALogP 1.47, HBA 5, HBD 2, PSA 117.74, QED 0.47
Compound (SMILES): O=C(O)CNC1CS(=O)(=O)CC1O
InChIKey: STVZCHIOQLIKAY-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.22, ALogP -2.18, HBA 5, HBD 3, PSA 103.7, QED 0.49
Compound (SMILES): C=CCN1C(=S)S/C(=C/C=C2\Sc3ccccc3N2CCCS(=O)(=O)O)C1=S
InChIKey: NYMYOZAOTKGZHE-MICXRRPDSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.69, ALogP 4.45, HBA 7, HBD 1, PSA 60.85, QED 0.27
Compound (SMILES): O=C(O)CC1S/C(=N/N=C/c2ccco2)NC1=O
InChIKey: KGTHEIYDGMQSLK-VZUCSPMQSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.27, ALogP 0.68, HBA 6, HBD 2, PSA 104.26, QED 0.62
Compound (SMILES): CC1(C)C(C(=O)O)N2C(=O)C(NC(=O)C(C(=O)O)c3ccccc3)C2[S+]1[O-]
InChIKey: BJXLRMAEMLVSFF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.41, ALogP -0.5, HBA 5, HBD 3, PSA 147.07, QED 0.35
Compound (SMILES): NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1
InChIKey: LWOCUSUIWBIPGG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 387.44, ALogP 2.82, HBA 6, HBD 3, PSA 122.38, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2cccs2)cc1)c1cccs1
InChIKey: YNZLXCIQMJRNDG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.53, ALogP 3.41, HBA 6, HBD 2, PSA 92.34, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)CC3CC4CCC3C4)s2)cc1
InChIKey: ZHWJKEXHODSUHC-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.57, ALogP 3.63, HBA 6, HBD 1, PSA 89.02, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2CCCO2)c1
InChIKey: ASTDCICFPQKUIL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.44, ALogP 1.84, HBA 5, HBD 1, PSA 84.94, QED 0.81
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc2oc3ccc(S(=O)(=O)NC(C)(C)C)cc3c2c1
InChIKey: HUDQKOGGCSZOET-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.57, ALogP 3.74, HBA 5, HBD 2, PSA 105.48, QED 0.65
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCOCC1
InChIKey: BBDQXPJNUGFSFG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.5, ALogP 2.58, HBA 7, HBD 0, PSA 89.69, QED 0.5
Compound (SMILES): CN(c1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1)c1c(Cl)cccc1Cl
InChIKey: JNZTTZSRFTUGIA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.31, ALogP 6.92, HBA 6, HBD 1, PSA 53.94, QED 0.35
Compound (SMILES): Cc1cccc(C)c1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1
InChIKey: WQLYHKJBNHINOA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 415.44, ALogP 6.21, HBA 6, HBD 2, PSA 62.73, QED 0.41
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1
InChIKey: GVXKEDWJCUDBKK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 435.86, ALogP 6.55, HBA 6, HBD 2, PSA 62.73, QED 0.38
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4ccccc4Cl)nc23)cc1
InChIKey: BBQPIILAENKTBC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 421.83, ALogP 6.25, HBA 6, HBD 2, PSA 62.73, QED 0.41
Compound (SMILES): CSc1ccccc1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1
InChIKey: IJRDNWKEZCJDEJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.48, ALogP 6.31, HBA 7, HBD 2, PSA 62.73, QED 0.36
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4ccccc4O)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: PUPGXJNBTFISKO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 542.66, ALogP 5.82, HBA 9, HBD 2, PSA 99.87, QED 0.24
Compound (SMILES): CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)no1
InChIKey: JTXKHBABVHIRCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.89, ALogP 3.82, HBA 5, HBD 1, PSA 89.27, QED 0.86
Compound (SMILES): CC1(c2nnc(NC(=O)C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)s2)CCOC1
InChIKey: RZVOLNBRSAOMJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 429.95, ALogP 3.06, HBA 7, HBD 1, PSA 98.25, QED 0.78
Compound (SMILES): Cc1ccccc1-c1nnc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: XTRAKSRSUMWOJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in SF9 cells assessed as inhibition of CP-55940-stimulated GTP binding
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 435.96, ALogP 4.36, HBA 6, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1C
InChIKey: XJWVRXDICCYCNM-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.4, ALogP 1.72, HBA 5, HBD 0, PSA 72.91, QED 0.77
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)NC(C)=C(C(=O)OC1CCCC1)C2c1ccccc1C
InChIKey: KZQOYWLHGVKXBW-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.54, ALogP 4.09, HBA 6, HBD 1, PSA 81.7, QED 0.56
Compound (SMILES): O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)NCc1cccnc1
InChIKey: SFMNKSKSSDQOLQ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.39, ALogP 3.18, HBA 5, HBD 1, PSA 77.13, QED 0.54
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCC3)c2C)CC1C
InChIKey: SOUPFDNQACDAQX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 347.41, ALogP 2.98, HBA 5, HBD 1, PSA 85.46, QED 0.67
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OCC3CCCO3)c2C)CC1C
InChIKey: ONXLEUZXCQNZNJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.38, ALogP 1.82, HBA 6, HBD 1, PSA 94.69, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NC1CCS(=O)(=O)C1
InChIKey: WVNSXHZTOZDVNN-HWKANZROSA-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 375.42, ALogP 0.26, HBA 6, HBD 2, PSA 126.84, QED 0.68
Compound (SMILES): CCC(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C1CC(=O)N(c2ccccc2)C1=O
InChIKey: XZMDFIRWEUHJEL-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.47, ALogP 1.4, HBA 5, HBD 1, PSA 117.85, QED 0.72
Compound (SMILES): CCOC(=O)C(=Cc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12)C(=O)OCC
InChIKey: LXEGLNQYFVTKMV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.45, ALogP 1.93, HBA 6, HBD 1, PSA 105.77, QED 0.33
Compound (SMILES): C(=C/CSc1nnnn1-c1ccccc1)\CSc1nnnn1-c1ccccc1
InChIKey: ZYQCUPRYWDJYSQ-BQYQJAHWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.52, ALogP 3.08, HBA 10, HBD 0, PSA 87.2, QED 0.32
Compound (SMILES): CCc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)s1
InChIKey: HVSLRSOFVFGUPA-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.93, ALogP 3.04, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): Cc1ccc(Nc2cc(-c3ccc(N(C)C)cc3)ncn2)cc1NS(C)(=O)=O
InChIKey: RYYWQDKKNIQWAD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 397.5, ALogP 3.63, HBA 6, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): Cc1ccc(Nc2cc(-c3ccc(-c4ccccc4)cc3)ncn2)cc1NS(C)(=O)=O
InChIKey: JIUIHZIUIIXFBM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 430.53, ALogP 5.23, HBA 5, HBD 2, PSA 83.98, QED 0.44
Compound (SMILES): Cc1ccc(Nc2cc(-c3ccc(CCCO)cc3)ncn2)cc1NS(C)(=O)=O
InChIKey: RAFREQMBHRNTEE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 412.52, ALogP 3.49, HBA 6, HBD 3, PSA 104.21, QED 0.52
Compound (SMILES): Cc1ccc(Nc2cc(-c3ccc4c(c3)OCCO4)ncn2)cc1NS(C)(=O)=O
InChIKey: XBXXTTCMETZHTB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 412.47, ALogP 3.34, HBA 7, HBD 2, PSA 102.44, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1
InChIKey: JPOSVOIPHYRXKN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 465.48, ALogP 5, HBA 8, HBD 2, PSA 96.87, QED 0.43
Compound (SMILES): Cc1ccccc1Nc1nc2c(Nc3ccc(C(F)(F)F)cc3)ncnc2s1
InChIKey: CHESFZLGTUGORE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 401.42, ALogP 5.9, HBA 6, HBD 2, PSA 62.73, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4ccccc4C(F)(F)F)nc23)cc1
InChIKey: XQHGCQQMUHLUAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 455.39, ALogP 6.61, HBA 6, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4cccc(C(F)(F)F)c4)nc23)cc1
InChIKey: ULXNNVCTYJUTFY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.39, ALogP 6.61, HBA 6, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1OC
InChIKey: ZPEPSYOVJOCFBL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 451.94, ALogP 5.41, HBA 8, HBD 1, PSA 84.99, QED 0.42
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N1CCN(C)CC1
InChIKey: IDZGVCCTBGKTHH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 520.06, ALogP 5.15, HBA 9, HBD 1, PSA 82.24, QED 0.37
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4C)c(Cl)c3)c(C#N)cnc2cc1NCCCN(C)C
InChIKey: ITBPEUZGPKJPRM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 550.13, ALogP 6.38, HBA 9, HBD 2, PSA 91.03, QED 0.22
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4Cc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1NCCCN(C)C
InChIKey: DQQSOBJJPXQOCT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 626.23, ALogP 7.89, HBA 9, HBD 2, PSA 91.03, QED 0.14
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nc5cc(C)ccc5n4C)c(Cl)c3)c(C#N)cnc2cc1NCCCN(C)C
InChIKey: GDOGCAWCCAFUQV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 586.17, ALogP 7.22, HBA 9, HBD 2, PSA 91.03, QED 0.17
Compound (SMILES): C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CCC(O)C(C)(C)O
InChIKey: IXZUPBUEKFXTSD-MDWZMJQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 372.42, ALogP 3.78, HBA 6, HBD 2, PSA 93.04, QED 0.48
Compound (SMILES): COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(I)c1OCc1ccccc1C#N
InChIKey: JKNLWQKFFLYIBH-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.33, ALogP 4.5, HBA 7, HBD 0, PSA 94.85, QED 0.24
Compound (SMILES): CN(NC(=O)COc1ccccc1)C1=NS(=O)(=O)c2ccccc21
InChIKey: SLSKJGYNIJRFDV-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 1.18, HBA 5, HBD 1, PSA 88.07, QED 0.84
Compound (SMILES): CCN1/C(=C2/SC(=S)N(NC(C)=O)C2=O)Sc2ccc(S(=O)(=O)C(F)(F)F)cc21
InChIKey: VZOFTWDDRSIAFW-QBFSEMIESA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.54, ALogP 2.99, HBA 8, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)O)ccc1NC(=O)c1cccs1
InChIKey: VCJJWOYJQWKTQT-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 332.38, ALogP 3.11, HBA 4, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: OTRUDTWNWBVHFX-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.43, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CC1CCCCC1N(Cc1ccccc1F)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: WWIUOXQKYOVTSP-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.62, ALogP 3.85, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2cccnc2)Cc2ccccc2Cl)ccc1-n1cnnn1
InChIKey: GSVJGPJAUZHYOT-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.94, ALogP 3.11, HBA 8, HBD 0, PSA 103.1, QED 0.39
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2ccc(Br)cc2)Cc2ccco2)ccc1-n1cnnn1
InChIKey: AYDYMMSGGXONPD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.37, ALogP 3.42, HBA 8, HBD 0, PSA 103.35, QED 0.36
Compound (SMILES): Cc1cc(S(=O)(=O)NC2CCCC2)ccc1-n1cnnn1
InChIKey: UABJOAAMGOXMLD-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.38, ALogP 1.19, HBA 6, HBD 1, PSA 89.77, QED 0.92
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(CCCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: WAFSHTVICTUASP-VWLOTQADSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 528.72, ALogP 1.73, HBA 6, HBD 5, PSA 168.39, QED 0.15
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)cc1
InChIKey: WOJGQPUVRDMJCB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 455.39, ALogP 6.61, HBA 6, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4ccccc4)nc23)cc1
InChIKey: IJFLWTXIQNELOS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 387.39, ALogP 5.59, HBA 6, HBD 2, PSA 62.73, QED 0.48
Compound (SMILES): N#Cc1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIKey: XQETYKLTMQHLLJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 481.29, ALogP 6.77, HBA 7, HBD 2, PSA 86.52, QED 0.33
Compound (SMILES): NCc1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIKey: YKIBKPIRIJNMKG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 485.32, ALogP 6.36, HBA 7, HBD 3, PSA 88.75, QED 0.31
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(NCCCN(C)C)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: KGMBXHAOHSZQRO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 564.16, ALogP 6.86, HBA 9, HBD 2, PSA 91.03, QED 0.19
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4C)c(Br)c3)c(C#N)cnc2cc1NCCCN(C)C
InChIKey: YWDRJTQHAAOZMF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 594.58, ALogP 6.49, HBA 9, HBD 2, PSA 91.03, QED 0.2
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4C)cc3)c(C#N)cnc2cc1NCCCN(C)C
InChIKey: NMAHGTNXQATLSH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 515.69, ALogP 5.72, HBA 9, HBD 2, PSA 91.03, QED 0.26
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(NCCCc5ccccc5)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: FFQGISJIOGJEKX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 597.19, ALogP 8.54, HBA 8, HBD 2, PSA 87.79, QED 0.15
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(NCCCN5CCOCC5)c(OC)cc34)cc2Br)nc(C)c1C
InChIKey: XYRVZXOZXKFNNS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 650.65, ALogP 6.74, HBA 10, HBD 2, PSA 100.26, QED 0.17
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(NCCCN(CCO)CCO)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: RJPABBGSGKDJIV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 624.21, ALogP 5.59, HBA 11, HBD 4, PSA 131.49, QED 0.12
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCNS(=O)(=O)c5ccccc5)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: NZIQEDLINLJIBQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 677.25, ALogP 7.24, HBA 10, HBD 2, PSA 131.16, QED 0.12
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN(CCO)C(C)(C)C)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: BUMQSVFAPVTCJE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 637.25, ALogP 7.36, HBA 10, HBD 2, PSA 108.46, QED 0.15
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCI
InChIKey: WVKIJZMEKURTIW-HZJYTTRNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH assessed as [3H]AEA hydrolysis
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 433.42, ALogP 6.35, HBA 1, HBD 1, PSA 29.1, QED 0.13
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCI
InChIKey: KOHVJRAXSGONGW-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH assessed as [3H]AEA hydrolysis
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 457.44, ALogP 6.68, HBA 1, HBD 1, PSA 29.1, QED 0.12
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC2CCCCC2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: RZVOSDGWIUDIMY-SJUHIFAASA-N
Target: Integrin alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P26006
Assay: Binding affinity to integrin alpha3 expressed in human MDA-MB-231 cells by flow cytometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 771.92, ALogP -3.18, HBA 12, HBD 9, PSA 301.32, QED 0.12
Compound (SMILES): Cc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: BTDIKAPSRZPGSC-ROUUACIJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT receptor expressed in canine kidney cells
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 283.37, ALogP 3.1, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): FCCc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: MCNALKIPDZCJNZ-OALUTQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT receptor expressed in canine kidney cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 315.39, ALogP 3.31, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): FCCCc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: ROTDEDNYANYXDF-PMACEKPBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT receptor expressed in canine kidney cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 329.42, ALogP 3.7, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CCOc1cc(-n2cnnn2)c(OCC)cc1NC(=O)c1cc2cccc(OC)c2oc1=O
InChIKey: NGFKFWYYNLOUSV-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.44, ALogP 2.83, HBA 10, HBD 1, PSA 130.6, QED 0.4
Compound (SMILES): CCOc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c(OCC)cc1-n1cnnn1
InChIKey: ZBJSAWKOZPBKAV-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.47, ALogP 1.67, HBA 10, HBD 1, PSA 126.69, QED 0.52
Compound (SMILES): COc1cc(S(=O)(=O)NC2CCCCC2C)ccc1-n1cnnn1
InChIKey: UQRHUCJKUSNBND-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.43, ALogP 1.53, HBA 7, HBD 1, PSA 99, QED 0.88
Compound (SMILES): O=C(CN(Cc1cccs1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccccc1
InChIKey: VRPQJCLTUJXTBS-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.64, ALogP 3.02, HBA 6, HBD 2, PSA 112.65, QED 0.44
Compound (SMILES): CCCS(=O)(=O)N1CCCC(c2nc(-c3ccc(C(C)C)cc3)no2)C1
InChIKey: SEZCSRIYAUEYBW-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.51, ALogP 3.78, HBA 5, HBD 0, PSA 76.3, QED 0.77
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1
InChIKey: WLZMWKBRHHCVOT-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.63, ALogP 3.75, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCC2)C(=O)C2CSC(=O)C2)cc1
InChIKey: OWFPKGSSTMLVQF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.48, ALogP 2.37, HBA 5, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1
InChIKey: LWNFUDRNHQPGDI-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.97, ALogP 4.1, HBA 9, HBD 1, PSA 123.33, QED 0.37
Compound (SMILES): CCn1c(SCCN2CCCC2)nnc1C1CCCN(S(C)(=O)=O)C1
InChIKey: BWLOGECNFRHKMO-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.58, ALogP 1.62, HBA 7, HBD 0, PSA 71.33, QED 0.66
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NCCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: DXEGNZVFQLRMQP-DEOSSOPVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 529.71, ALogP 1.21, HBA 7, HBD 6, PSA 180.42, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)C3CNC3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: NDNZSZVYHIQKKQ-DEOSSOPVSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 555.71, ALogP 0.61, HBA 7, HBD 6, PSA 183.5, QED 0.17
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCO)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: NFFDOZRPFRQRCW-QHCPKHFHSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 544.68, ALogP 0.77, HBA 7, HBD 6, PSA 191.7, QED 0.17
Compound (SMILES): NC(=O)c1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIKey: MCEYIWVXPLTWDF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 499.31, ALogP 6, HBA 7, HBD 3, PSA 105.82, QED 0.31
Compound (SMILES): COC(=O)c1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIKey: IPPVFLUEUDQFSH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 514.32, ALogP 6.69, HBA 8, HBD 2, PSA 89.03, QED 0.29
Compound (SMILES): O=C(O)c1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIKey: MPUNXWKCXNTKCE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 500.29, ALogP 6.6, HBA 7, HBD 3, PSA 100.03, QED 0.28
Compound (SMILES): CN(c1ccc(C(F)(F)F)cc1)c1ncnc2sc(Nc3c(Cl)cccc3Cl)nc12
InChIKey: QDCWINABJHVJQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.31, ALogP 6.92, HBA 6, HBD 1, PSA 53.94, QED 0.35
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN(C)C)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: RUSLGWBGHWESBE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 565.14, ALogP 6.83, HBA 9, HBD 1, PSA 88.23, QED 0.2
Compound (SMILES): CCC1CCCCN1CCCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nc(C)c(C)n4CC)c(Cl)c3)c2cc1OC
InChIKey: HAEAAOTUSJOKET-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 633.26, ALogP 8.53, HBA 9, HBD 1, PSA 88.23, QED 0.16
Compound (SMILES): CCC(=O)C1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nc(C)c(C)n5CC)c(Cl)c4)c3cc2OC)CC1
InChIKey: RGVPDTLBGPEHJN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 661.27, ALogP 7.96, HBA 10, HBD 1, PSA 105.3, QED 0.14
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCNS(C)(=O)=O)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: IXNXVWJDMFITQE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 615.18, ALogP 5.81, HBA 10, HBD 2, PSA 131.16, QED 0.19
Compound (SMILES): CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nc(C)c(C)n5CC)c(Cl)c4)c3cc2OC)CC1
InChIKey: JHXINQXFXGCUKE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 634.25, ALogP 6.9, HBA 10, HBD 1, PSA 91.47, QED 0.17
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN5CCN(CCO)CC5)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: JKWJAZZKYLYSRL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 650.25, ALogP 5.88, HBA 11, HBD 2, PSA 111.7, QED 0.17
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN(C)CCO)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: VPKCVGNNOTWASO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 595.17, ALogP 6.19, HBA 10, HBD 2, PSA 108.46, QED 0.18
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN5CCC(O)C5)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: KUCZEJMQMXTIAA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 607.18, ALogP 6.33, HBA 10, HBD 2, PSA 108.46, QED 0.19
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN5CCCC5)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: BNOJNRVQAOXPTH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 591.18, ALogP 7.36, HBA 9, HBD 1, PSA 88.23, QED 0.18
Compound (SMILES): CCOC(=O)NN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nc(C)c(C)n5CC)c(Cl)c4)c3cc2OC)CC1
InChIKey: YIRCDSJPEAFJMU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 693.27, ALogP 6.54, HBA 12, HBD 2, PSA 129.8, QED 0.15
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN(C)CC(O)CO)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: ZVJLBUAOYWZCJE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 625.2, ALogP 5.55, HBA 11, HBD 3, PSA 128.69, QED 0.15
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN5CCOCC5)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: LUWFHHJOLCXYBM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 607.18, ALogP 6.6, HBA 10, HBD 1, PSA 97.46, QED 0.19
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN(C)CCC5OCCO5)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: QVDUVUBYNXXYOQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 651.23, ALogP 6.96, HBA 11, HBD 1, PSA 106.69, QED 0.14
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN5CCC(O)CC5)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: KCKPSTFLWDONOS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 621.21, ALogP 6.72, HBA 10, HBD 2, PSA 108.46, QED 0.18
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(OCCCN5CCN(C(C)=O)CC5)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: XWLMXDBMXFBVHZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 648.23, ALogP 6.43, HBA 10, HBD 1, PSA 108.54, QED 0.18
Compound (SMILES): CCn1c(Sc2ccc(Nc3c(C#N)cnc4cc(NCCCN5CCN(C)CC5)c(OC)cc34)cc2Cl)nc(C)c1C
InChIKey: ZVZSTMCHVCLBEI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 619.24, ALogP 6.55, HBA 10, HBD 2, PSA 94.27, QED 0.18
Compound (SMILES): [N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
InChIKey: ODLGMSQBFONGNG-XZMZPDFPSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.23, ALogP -1.93, HBA 9, HBD 4, PSA 179.59, QED 0.28
Compound (SMILES): c1ccc(Nc2c(-c3ccccn3)nc3ccccn23)cc1
InChIKey: ULQALHCOPZRDMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of PGHS2 in human whole blood assessed as inhibition of TXB2 production by radioimmunoassay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 286.34, ALogP 4.14, HBA 4, HBD 1, PSA 42.22, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: GGYTXJNZMFRSLX-DFTNLTQTSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human SSTR2 expressed in CHO-K1 cells assessed as induction of SSTR2 internalization after 4 hrs by chemiluminescent assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 3148.61
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: AUTAZSRNKRMUDE-HAVJAKGFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: NXELZZLOHMGXQA-AEHHTFQMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 641.82, ALogP 5.57, HBA 4, HBD 4, PSA 120.32, QED 0.13
Compound (SMILES): CC(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)NCc2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIKey: UORANSRNDKKBHI-BUDDBBPTSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombinant sst1 receptor expressed in chinese hamster CCL39 cells
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475.59, ALogP 2.37, HBA 4, HBD 4, PSA 120.32, QED 0.36