lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Cl)c1
InChIKey: LDODAMOFJKRPDT-VUCQSIFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.58
Compound (SMILES): CCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1
InChIKey: CDUMRTXECVLKGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 500.47, ALogP 4.99, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): O=C(Cc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: HRIPPUWZCPIIRK-VRNWNKBTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding
Measurement: EC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 461.56, ALogP 2.08, HBA 6, HBD 3, PSA 94.92, QED 0.63
Compound (SMILES): CN1CCC[C@@H]1CCn1ccc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: ZPYXFXHKINDFBM-QGZVFWFLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.51, ALogP 4.22, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(OC)cc1
InChIKey: CLXHLHGZDIFZAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 560.53, ALogP 4.36, HBA 7, HBD 2, PSA 82.86, QED 0.38
Compound (SMILES): Cc1c(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccccc1
InChIKey: GIFCMCVWGWADSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 564.52, ALogP 5.07, HBA 6, HBD 2, PSA 73.63, QED 0.31
Compound (SMILES): COc1cc(OC)cc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)c1
InChIKey: GQSLSFIXXDXGCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 505.66, ALogP 4.07, HBA 7, HBD 1, PSA 71.86, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Cl)c1
InChIKey: LDODAMOFJKRPDT-VUCQSIFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.58
Compound (SMILES): CCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1
InChIKey: CDUMRTXECVLKGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 500.47, ALogP 4.99, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): O=C(Cc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: HRIPPUWZCPIIRK-VRNWNKBTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 461.56, ALogP 2.08, HBA 6, HBD 3, PSA 94.92, QED 0.63
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(OC)cc1
InChIKey: CLXHLHGZDIFZAT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 560.53, ALogP 4.36, HBA 7, HBD 2, PSA 82.86, QED 0.38
Compound (SMILES): Cc1c(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)n1-c1ccccc1
InChIKey: GIFCMCVWGWADSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 564.52, ALogP 5.07, HBA 6, HBD 2, PSA 73.63, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Cl)c1
InChIKey: LDODAMOFJKRPDT-VUCQSIFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 602.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.58
Compound (SMILES): O=C(Cc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: HRIPPUWZCPIIRK-VRNWNKBTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from delta opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 865.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 461.56, ALogP 2.08, HBA 6, HBD 3, PSA 94.92, QED 0.63
Compound (SMILES): COc1cc(OC)cc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)c2C)c1
InChIKey: GQSLSFIXXDXGCZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.66, ALogP 4.07, HBA 7, HBD 1, PSA 71.86, QED 0.44
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Cl)c1
InChIKey: LDODAMOFJKRPDT-VUCQSIFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.58
Compound (SMILES): O=C(Cc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: HRIPPUWZCPIIRK-VRNWNKBTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from mu opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 461.56, ALogP 2.08, HBA 6, HBD 3, PSA 94.92, QED 0.63
Compound (SMILES): CNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(c2ccccc2)O1
InChIKey: NYRMIJKDBAQCHC-UHFFFAOYSA-N
Target: Zeta-carotene desaturase, chloroplastic/chromoplastic (SINGLE PROTEIN), Capsicum annuum
UniProt: Q9SMJ3
Assay: Inhibition of Capsicum annuum (pepper) zeta-carotene desaturase expressed in Escherichia coli using zeta-carotene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.31, ALogP 3.93, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: VDJHFHXMUKFKET-WDUFCVPESA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) using phosphatidylserine as substrate
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 430.54, ALogP 2.33, HBA 6, HBD 3, PSA 104.06, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cccc3c(-c4cccc(C(N)=O)c4)coc23)c1
InChIKey: AGHSZCLKXBSJEX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64575 nM (pChEMBL 4.190000057220459)
Descriptors: MW 449.49, ALogP 3.82, HBA 5, HBD 3, PSA 131.5, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Cl-]
InChIKey: JTDNCDUVCCWADA-UHFFFAOYSA-M
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 9182 nM (pChEMBL 5.039999961853027)
Descriptors: MW 403.68, ALogP 6.94, HBA 1, HBD 0, PSA 24.19, QED 0.19
Compound (SMILES): O=C1C=CC(=O)N1c1ccc2c(c1)Cc1cc(F)ccc1-2
InChIKey: NDGCLWYOPOSSIT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 279.27, ALogP 2.83, HBA 2, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(/C=C/c4ccccc4)cn23)c1
InChIKey: IDHRSILOWGKPLX-VAWYXSNFSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 453.55, ALogP 4.03, HBA 5, HBD 2, PSA 78.74, QED 0.38
Compound (SMILES): COCN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: JRSOWTQYJYQYLD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant His-tagged cathepsin K using Cbz-Phe-Arg-AMC as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.29, ALogP -0.11, HBA 8, HBD 0, PSA 81.41, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSAKNCLRLXJDPA-VXLYETTFSA-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 358.4, ALogP 2.9, HBA 5, HBD 3, PSA 116.86, QED 0.44
Compound (SMILES): CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)CC1
InChIKey: HOFXJAHGGADLGA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.49, ALogP 0.79, HBA 5, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: FDYWZBZWPRQWEJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 383.93, ALogP 3.05, HBA 3, HBD 3, PSA 84.55, QED 0.42
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc(F)cc1
InChIKey: OSYJRDPLCHQLRP-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  6203 nM (pChEMBL 5.206999778747559)
Descriptors: MW 333.36, ALogP 1.35, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: PLOUZOMHJQMSEC-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.53, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCn1ccnc1
InChIKey: JXIMQXUZTHKDSJ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  20240 nM (pChEMBL 4.693999767303467)
Descriptors: MW 305.34, ALogP 2.72, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(F)cc2)cc2sc(NC(=O)c3ccccc3)nc12
InChIKey: IKULZVMOJVMWKK-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 436.47, ALogP 5.34, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCS(=O)(=O)O)C2=O)cc1
InChIKey: XEFPJRJQIDICJP-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10440 nM (pChEMBL 4.980999946594238)
Descriptors: MW 485.61, ALogP 3.94, HBA 7, HBD 1, PSA 92.5, QED 0.32
Compound (SMILES): CN(C)CC(C(=O)Cc1ccccc1)c1ccccc1
InChIKey: NIISBOCIVFUFDB-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 267.37, ALogP 3.14, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCC(Sc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)C(=O)Nc1cccc(OC)c1
InChIKey: COQDEBMZPOCNMM-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4080 nM (pChEMBL 5.388999938964844)
Descriptors: MW 509.61, ALogP 4.72, HBA 8, HBD 2, PSA 110.52, QED 0.25
Compound (SMILES): Cc1ccc(/C=C/c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1
InChIKey: UUYMDRCGYPZIBO-MDWZMJQESA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 423.52, ALogP 5.08, HBA 6, HBD 1, PSA 85.09, QED 0.47
Compound (SMILES): Nc1nccnc1C(=O)OCc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: KWSWTNUWHFNQDV-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 6325 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.4, ALogP 2, HBA 9, HBD 2, PSA 124.11, QED 0.68
Compound (SMILES): Cc1ccc(-c2c[nH]c(C(O)c3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: MUVAFPNHERUEFL-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  15331 nM (pChEMBL 4.814000129699707)
Descriptors: MW 333.22, ALogP 4.77, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): Cc1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Cl-]
InChIKey: OSRZVACGVZZEGF-UHFFFAOYSA-M
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  1816.6 nM (pChEMBL 5.741000175476074)
Descriptors: MW 246.72, ALogP 2.82, HBA 1, HBD 0, PSA 20.95, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LTBHVKWWXRNGNE-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 439.52, ALogP 1.94, HBA 8, HBD 1, PSA 114.9, QED 0.68
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)NCCCN3CCCCC3)c(=O)c21
InChIKey: WLCOMGLBBXHSAM-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  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.53, ALogP 2.75, HBA 6, HBD 1, PSA 72.16, QED 0.58
Compound (SMILES): O=C(C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1)Nc1ccc(Br)cc1
InChIKey: YBIWTMVZCVVRMG-DHIUTWEWSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3461 nM (pChEMBL 5.460999965667725)
Descriptors: MW 542.27, ALogP 5.98, HBA 2, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): CN(N=Cc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: NHWTWEYSQOWHTN-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 256.27, ALogP 2.46, HBA 5, HBD 0, PSA 71.63, QED 0.48
Compound (SMILES): CNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(c2ccccc2)O1
InChIKey: NYRMIJKDBAQCHC-UHFFFAOYSA-N
Target: 15-cis-phytoene desaturase (SINGLE PROTEIN), Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)
UniProt: P26294
Assay: Inhibition of Synechococcus PCC 7942 phytoene desaturase expressed in Escherichia coli JM101 using phytoene as substrate after 8 hr by Dixon plot analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.31, ALogP 3.93, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Cl-]
InChIKey: JTDNCDUVCCWADA-UHFFFAOYSA-M
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89228 nM (pChEMBL 4.048999786376953)
Descriptors: MW 403.68, ALogP 6.94, HBA 1, HBD 0, PSA 24.19, QED 0.19
Compound (SMILES): O=C1C=CC(=O)N1c1ccc2c(c1)Cc1cc(F)ccc1-2
InChIKey: NDGCLWYOPOSSIT-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 279.27, ALogP 2.83, HBA 2, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSAKNCLRLXJDPA-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 2.9, HBA 5, HBD 3, PSA 116.86, QED 0.44
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: FDYWZBZWPRQWEJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 383.93, ALogP 3.05, HBA 3, HBD 3, PSA 84.55, QED 0.42
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc(F)cc1
InChIKey: OSYJRDPLCHQLRP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35853 nM (pChEMBL 4.445000171661377)
Descriptors: MW 333.36, ALogP 1.35, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIKey: PLOUZOMHJQMSEC-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 446.53, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(F)cc2)cc2sc(NC(=O)c3ccccc3)nc12
InChIKey: IKULZVMOJVMWKK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 436.47, ALogP 5.34, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCS(=O)(=O)O)C2=O)cc1
InChIKey: XEFPJRJQIDICJP-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 485.61, ALogP 3.94, HBA 7, HBD 1, PSA 92.5, QED 0.32
Compound (SMILES): Cc1ccc(/C=C/c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1
InChIKey: UUYMDRCGYPZIBO-MDWZMJQESA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 423.52, ALogP 5.08, HBA 6, HBD 1, PSA 85.09, QED 0.47
Compound (SMILES): Cc1ccc(-c2c[nH]c(C(O)c3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: MUVAFPNHERUEFL-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 333.22, ALogP 4.77, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): Cc1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Cl-]
InChIKey: OSRZVACGVZZEGF-UHFFFAOYSA-M
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) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  945.63 nM (pChEMBL 6.02400016784668)
Descriptors: MW 246.72, ALogP 2.82, HBA 1, HBD 0, PSA 20.95, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LTBHVKWWXRNGNE-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 439.52, ALogP 1.94, HBA 8, HBD 1, PSA 114.9, QED 0.68
Compound (SMILES): O=C(C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1)Nc1ccc(Br)cc1
InChIKey: YBIWTMVZCVVRMG-DHIUTWEWSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1776 nM (pChEMBL 5.750999927520752)
Descriptors: MW 542.27, ALogP 5.98, HBA 2, HBD 1, PSA 49.41, QED 0.42
Compound (SMILES): CN(N=Cc1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: NHWTWEYSQOWHTN-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 256.27, ALogP 2.46, HBA 5, HBD 0, PSA 71.63, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Cl-]
InChIKey: JTDNCDUVCCWADA-UHFFFAOYSA-M
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8125 nM (pChEMBL 5.090000152587891)
Descriptors: MW 403.68, ALogP 6.94, HBA 1, HBD 0, PSA 24.19, QED 0.19
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSAKNCLRLXJDPA-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.4, ALogP 2.9, HBA 5, HBD 3, PSA 116.86, QED 0.44
Compound (SMILES): O=C(CN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc(F)cc1
InChIKey: OSYJRDPLCHQLRP-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35853 nM (pChEMBL 4.445000171661377)
Descriptors: MW 333.36, ALogP 1.35, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(F)cc2)cc2sc(NC(=O)c3ccccc3)nc12
InChIKey: IKULZVMOJVMWKK-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 436.47, ALogP 5.34, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCS(=O)(=O)O)C2=O)cc1
InChIKey: XEFPJRJQIDICJP-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 485.61, ALogP 3.94, HBA 7, HBD 1, PSA 92.5, QED 0.32
Compound (SMILES): Cc1ccc(/C=C/c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1
InChIKey: UUYMDRCGYPZIBO-MDWZMJQESA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 423.52, ALogP 5.08, HBA 6, HBD 1, PSA 85.09, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Cl-]
InChIKey: JTDNCDUVCCWADA-UHFFFAOYSA-M
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 403.68, ALogP 6.94, HBA 1, HBD 0, PSA 24.19, QED 0.19
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSAKNCLRLXJDPA-VXLYETTFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.4, ALogP 2.9, HBA 5, HBD 3, PSA 116.86, QED 0.44
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(F)cc2)cc2sc(NC(=O)c3ccccc3)nc12
InChIKey: IKULZVMOJVMWKK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 436.47, ALogP 5.34, HBA 5, HBD 3, PSA 92.35, QED 0.39
Compound (SMILES): Cc1ccc(/C=C/c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1
InChIKey: UUYMDRCGYPZIBO-MDWZMJQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 423.52, ALogP 5.08, HBA 6, HBD 1, PSA 85.09, QED 0.47
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSAKNCLRLXJDPA-VXLYETTFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.4, ALogP 2.9, HBA 5, HBD 3, PSA 116.86, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSAKNCLRLXJDPA-VXLYETTFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 2.9, HBA 5, HBD 3, PSA 116.86, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSAKNCLRLXJDPA-VXLYETTFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.4, ALogP 2.9, HBA 5, HBD 3, PSA 116.86, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSAKNCLRLXJDPA-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.4, ALogP 2.9, HBA 5, HBD 3, PSA 116.86, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSAKNCLRLXJDPA-VXLYETTFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.4, ALogP 2.9, HBA 5, HBD 3, PSA 116.86, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSAKNCLRLXJDPA-VXLYETTFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.4, ALogP 2.9, HBA 5, HBD 3, PSA 116.86, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VSAKNCLRLXJDPA-VXLYETTFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.4, ALogP 2.9, HBA 5, HBD 3, PSA 116.86, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Time-dependent inhibition of full length human PLK2 assessed as apparent dissociation constant by Cheng-Prusoff equation analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Time-dependent inhibition of full length human PLK3 assessed as apparent dissociation constant by Cheng-Prusoff equation analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OSJJYEUEJRVVOD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.96, ALogP 4.53, HBA 4, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
InChIKey: NMTBSNPBIGRZBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.2, ALogP 2, HBA 6, HBD 0, PSA 104.1, QED 0.61