lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1
InChIKey: XVUDIIQDUSBBTF-IINYFYTJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CC1NC(C)(C)COC1(O)c1cccnc1
InChIKey: FAQPJNPOZWJWED-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 1.01, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): CC1NC(C)(C)COC1(O)c1ccccn1
InChIKey: WROCJHDKYNTMKL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 1.01, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: IDZHTXAQLXVBJW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.42, ALogP 3.07, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: RWGXNTUFMXASQV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.79, ALogP 2.27, HBA 6, HBD 1, PSA 90.93, QED 0.6
Compound (SMILES): Cc1nc(Nc2cccc3c2C[C@H](O)CC3)oc1-c1ccc(C(F)(F)F)cc1
InChIKey: CHLCWXNTFXVPAL-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 receptor
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 388.39, ALogP 5.26, HBA 4, HBD 2, PSA 58.29, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: RYBIYPPJKCXLPB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.87, ALogP 5.01, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OKXFBEYCJRMINR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)nc(O)c1ccccc12
InChIKey: MWPPELUBOBZLKD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 434.45, ALogP 5.71, HBA 4, HBD 3, PSA 99.52, QED 0.31
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)ccc21
InChIKey: FWBOEFCUNSPGBD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.5, ALogP 6.43, HBA 3, HBD 2, PSA 71.33, QED 0.33
Compound (SMILES): COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C(=O)O)c2C)cc1
InChIKey: VMAAFUOXTWPYRN-YVLHZVERSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 432.44, ALogP 4.17, HBA 4, HBD 5, PSA 132.55, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: BFAFTEXTXVWPSX-BOPFTXTBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 phosphorylation in HUVEC cells after 24 hrs by Western blotting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 344.37, ALogP 4.15, HBA 2, HBD 4, PSA 86.02, QED 0.54
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIKey: SFFLHOMUFWFHRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster fibroblast
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 279.31, ALogP 4.18, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): Clc1ccc([C@]23CNCC[C@H]2C3)cc1Cl
InChIKey: IWEJGKHITDGZSV-CABZTGNLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 242.15, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): COC[C@@]12CCNC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: WGLPIGWBBSYDNT-KBPBESRZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)cc1Cl
InChIKey: WLKRXZPXLZNFIR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 462.93, ALogP 3.2, HBA 6, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): O=C(COc1ccccc1Br)NCCc1nc2ccccc2[nH]1
InChIKey: XWFRNTHGPRGCNS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 374.24, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCOC(=O)c1c(N)ssc1=S
InChIKey: AJKJMMOOZCTJMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.33, ALogP 2.3, HBA 6, HBD 1, PSA 52.32, QED 0.47
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: RCOBKSKAZMVBHT-TVQRCGJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.74, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1
InChIKey: RCOBKSKAZMVBHT-RNCFNFMXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.75, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccccc1
InChIKey: NGHJSSNVKXEBAB-GXFFZTMASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 1065 nM (pChEMBL 5.96999979019165)
Descriptors: MW 221.3, ALogP 1.62, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1
InChIKey: NNTJAYKRPQPBCZ-TVQRCGJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 239.29, ALogP 1.76, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Br)c1
InChIKey: DHXSMGUKIICGAC-TVQRCGJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 300.2, ALogP 2.38, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1cccc([C@]2(O)OCC(C)(C)N[C@H]2C)c1
InChIKey: RLZACOPBIXSOEX-SMDDNHRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 235.33, ALogP 1.93, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): COc1cccc([C@]2(O)OCC(C)(C)N[C@H]2C)c1
InChIKey: ZHBAFJPTWCEURK-IINYFYTJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.33, ALogP 1.63, HBA 4, HBD 2, PSA 50.72, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc([N+](=O)[O-])c1
InChIKey: MTLOYHNBLPYTSE-TVQRCGJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 266.3, ALogP 1.53, HBA 5, HBD 2, PSA 84.63, QED 0.63
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)cc1
InChIKey: SXEGCINDYXTNFI-TVQRCGJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 239.29, ALogP 1.76, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(Cl)cc1
InChIKey: MFHSHFDIBPWOJA-TVQRCGJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 255.75, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): Cc1ccc([C@]2(O)OCC(C)(C)N[C@H]2C)cc1
InChIKey: PLVMDZQEFNUCOF-SMDDNHRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 235.33, ALogP 1.93, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): COc1ccc([C@]2(O)OCC(C)(C)N[C@H]2C)cc1
InChIKey: QAPDCFXYLMIQOK-IINYFYTJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.33, ALogP 1.63, HBA 4, HBD 2, PSA 50.72, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1
InChIKey: LHPUYZQFWLLHPT-ISVAXAHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 257.28, ALogP 1.9, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): CC1NC(C)(C)COC1(O)c1ccc(Cl)c(Cl)c1
InChIKey: GRQDILLJMSLURW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 290.19, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cc(F)cc(F)c1
InChIKey: FOKYJAFKMXEAJL-ISVAXAHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 257.28, ALogP 1.9, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): CC1NC(C)(C)COC1(O)c1cc(Cl)cc(Cl)c1
InChIKey: DLXDOKNGJXKCNQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 290.19, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(-c2ccccc2)cc1
InChIKey: CWQJTYANMLPKAM-IFXJQAMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.4, ALogP 3.29, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): COc1ccc2[nH]c3ccccc3c2c1
InChIKey: BISIQSCKDZYPLR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 197.24, ALogP 3.33, HBA 1, HBD 1, PSA 25.02, QED 0.64
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(-c2cccc3ccccc23)c1
InChIKey: FZKVHQCDVIXSMY-QMHKHESXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 4.44, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(-c2ccc3ccccc3c2)c1
InChIKey: YFWBKVXUOIZZMD-QMHKHESXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 347.46, ALogP 4.44, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): CC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: LYDZRRKPDGFEON-JSGCOSHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 269.77, ALogP 2.66, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): CC(C)CCNc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccsc12
InChIKey: VFSLPNVKMMJIGU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.41, ALogP 4.39, HBA 8, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C
InChIKey: NGZXDRGWBULKFA-VSGBNLITSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 79156 nM (pChEMBL 4.099999904632568)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCCC2)cc(OCCC2CCCCC2)n1)C(=O)O
InChIKey: JIQMZCWTMHNZTD-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Inhibition of wild-type human presenilin-1 stably overexpressed in CHO cells co-expressing wild-type human amyloid precursor protein assessed as inhibition of amyloid beta 42 formation after 24 hrs by ELISA
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 478.7, ALogP 6.91, HBA 6, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: NIDYWHLDTIVRJT-BNDIWNMDSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Binding affinity to Escherichia coli K-12 FimH assessed as dissociation constant by SPR analysis
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 278.35, ALogP -0.23, HBA 6, HBD 4, PSA 99.38, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIKey: QOPUSVUZHPIYER-TUXGATLDSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length GST-fused human CBS assessed as reduction in H2S production using 2 mM S-methylcysteine as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 556.52, ALogP 4.79, HBA 10, HBD 5, PSA 162.98, QED 0.24
Compound (SMILES): Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1
InChIKey: ZYYMBBMNVVYCEY-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29913 nM (pChEMBL 4.52400016784668)
Descriptors: MW 397.39, ALogP 2.1, HBA 7, HBD 2, PSA 123.67, QED 0.56
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: HCVIUTOAKUKQLC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.48, ALogP 4.3, HBA 6, HBD 1, PSA 63.42, QED 0.52
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding constant for AURKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: CMWKVPYIDPPPIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition KDR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 0.58, HBA 8, HBD 3, PSA 139.12, QED 0.6
Compound (SMILES): C=CCC(OC)[C@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: AOUKQWFJPNRGAH-FGJGXXMFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 326.27, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc3ccccc3c1)C2
InChIKey: KTJHVHZJTXJNIH-QZTJIDSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 267.37, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): OC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RVRYTWVPEPGNKI-CHWSQXEVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 272.17, ALogP 2.61, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 after 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: PWRNDGOMCQHVRL-HUUCEWRRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc([C@]23CCNC[C@@]2(COCC2CC2)C3)cc1Cl
InChIKey: ZPPOFTVMEMXBDU-IAGOWNOFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: ZWMHSADWUIOURG-ZFWWWQNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine uptake
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 283.8, ALogP 3.05, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: KHVUFWSEOLNUFN-IINYFYTJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine uptake
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: IDZHTXAQLXVBJW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.42, ALogP 3.07, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: RWGXNTUFMXASQV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.79, ALogP 2.27, HBA 6, HBD 1, PSA 90.93, QED 0.6
Compound (SMILES): Cc1nc(Nc2cccc3c2C[C@H](O)CC3)oc1-c1ccc(C(F)(F)F)cc1
InChIKey: CHLCWXNTFXVPAL-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 388.39, ALogP 5.26, HBA 4, HBD 2, PSA 58.29, QED 0.64
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIKey: RYBIYPPJKCXLPB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.87, ALogP 5.01, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OKXFBEYCJRMINR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)nc(O)c1ccccc12
InChIKey: MWPPELUBOBZLKD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.45, ALogP 5.71, HBA 4, HBD 3, PSA 99.52, QED 0.31
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)ccc21
InChIKey: FWBOEFCUNSPGBD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  42870 nM (pChEMBL 4.368000030517578)
Descriptors: MW 434.5, ALogP 6.43, HBA 3, HBD 2, PSA 71.33, QED 0.33
Compound (SMILES): COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FJAQNRBDVKIIKK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 697.14, ALogP 5.37, HBA 11, HBD 5, PSA 189.78, QED 0.09
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: BFAFTEXTXVWPSX-BOPFTXTBSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFRbeta phosphorylation in HUVEC cells after 24 hrs by Western blotting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 344.37, ALogP 4.15, HBA 2, HBD 4, PSA 86.02, QED 0.54
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCCn4ccnc4)c3c2-c2ccccc2)cc1
InChIKey: UVMQBLBLZBFRRF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.47, ALogP 5.26, HBA 6, HBD 1, PSA 68.77, QED 0.38
Compound (SMILES): Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
InChIKey: SFFLHOMUFWFHRI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19
Measurement: IC50 = 2693 nM (pChEMBL 5.570000171661377)
Descriptors: MW 279.31, ALogP 4.18, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): Clc1ccc([C@]23CNCC[C@H]2C3)cc1Cl
InChIKey: IWEJGKHITDGZSV-CABZTGNLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 242.15, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): COC[C@@]12CCNC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: WGLPIGWBBSYDNT-KBPBESRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [N-methyl-3H]nisoxetine from human recombinant NET expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC(=O)c1c(N)ssc1=S
InChIKey: AJKJMMOOZCTJMG-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  8477.21 nM (pChEMBL 5.072000026702881)
Descriptors: MW 221.33, ALogP 2.3, HBA 6, HBD 1, PSA 52.32, QED 0.47
Compound (SMILES): CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIKey: HMABYWSNWIZPAG-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.37, ALogP 2.98, HBA 2, HBD 3, PSA 56.92, QED 0.69
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: RCOBKSKAZMVBHT-TVQRCGJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine uptake
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 255.74, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1
InChIKey: RCOBKSKAZMVBHT-RNCFNFMXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine uptake
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.75, ALogP 2.27, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1
InChIKey: NNTJAYKRPQPBCZ-TVQRCGJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine uptake
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 239.29, ALogP 1.76, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Br)c1
InChIKey: DHXSMGUKIICGAC-TVQRCGJNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine uptake
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 300.2, ALogP 2.38, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: LYDZRRKPDGFEON-JSGCOSHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine uptake
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 269.77, ALogP 2.66, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C
InChIKey: NGZXDRGWBULKFA-VSGBNLITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92447 nM (pChEMBL 4.033999919891357)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: NIDYWHLDTIVRJT-BNDIWNMDSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 278.35, ALogP -0.23, HBA 6, HBD 4, PSA 99.38, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: PHXJVRSECIGDHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 G250E mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)cc1
InChIKey: QOPUSVUZHPIYER-TUXGATLDSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as substrate assessed as decrease in H2S production preincubated for 3 mins in presence of homocysteine and lead nitrate followed by cysteine addition
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 556.52, ALogP 4.79, HBA 10, HBD 5, PSA 162.98, QED 0.24
Compound (SMILES): c1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccccc2)cc1
InChIKey: HCVIUTOAKUKQLC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.48, ALogP 4.3, HBA 6, HBD 1, PSA 63.42, QED 0.52
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: ULXXDDBFHOBEHA-CWDCEQMOSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Binding constant for CAMK2D kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 485.95, ALogP 4.39, HBA 7, HBD 2, PSA 88.61, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc3[nH]cnc23)cc1
InChIKey: CMWKVPYIDPPPIC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition ErbB2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 0.58, HBA 8, HBD 3, PSA 139.12, QED 0.6
Compound (SMILES): C=CCC(OC)[C@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: AOUKQWFJPNRGAH-FGJGXXMFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 326.27, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc3ccccc3c1)C2
InChIKey: KTJHVHZJTXJNIH-QZTJIDSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [N-methyl-3H]WIN-35428 from human recombinant DAT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 267.37, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): OC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: RVRYTWVPEPGNKI-CHWSQXEVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 272.17, ALogP 2.61, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: ICXJGCSEMJXNQF-ZIAGYGMSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 after 10 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.2, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCOC[C@@]12CNCC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIKey: PWRNDGOMCQHVRL-HUUCEWRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 300.23, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Clc1ccc([C@]23CCNC[C@@]2(COCC2CC2)C3)cc1Cl
InChIKey: ZPPOFTVMEMXBDU-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: ZWMHSADWUIOURG-ZFWWWQNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK293 cells assessed as inhibition of [3H]norepinephrine uptake
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 283.8, ALogP 3.05, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): C[C@@H]1N(C)C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
InChIKey: KHVUFWSEOLNUFN-IINYFYTJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK293 cells assessed as inhibition of [3H]norepinephrine uptake
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 269.77, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): Cc1ccccc1OCC(=O)NCC(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: IDZHTXAQLXVBJW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.42, ALogP 3.07, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc2c(c1)OCCO2
InChIKey: RWGXNTUFMXASQV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.79, ALogP 2.27, HBA 6, HBD 1, PSA 90.93, QED 0.6
Compound (SMILES): Cc1nc(Nc2cccc3c2C[C@H](O)CC3)oc1-c1ccc(C(F)(F)F)cc1
InChIKey: CHLCWXNTFXVPAL-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation Assay: The functional activity of compounds at the TRPV1 receptor was determined by measurement of intracellular Ca2+ levels ([Ca2]i) using the Fluorescence Imaging Plate Reader (FLIPR)TETRA. All compounds were tested over a 12-point one-third-log concentration range. Compound stocks, 10 mM, were prepared in DMSO, and diluted serially across a 384-well plate using a Bravo BenchCel workstation (Agilent Technologies, Santa Clara, Calif.). A stock concentration of capsaicin (10 mM) was made in DMSO, and diluted in D-PBS to a final concentration of 200 nM (4x). On the day prior to the experiment, recombinant HEK293 cells that stably express either human or rat TRPV1 (hTRPV1-3) were removed from tissue culture flasks and plated in growth medium into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 388.39, ALogP 5.26, HBA 4, HBD 2, PSA 58.29, QED 0.64