lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1cc(NC(=O)c2cccc(F)c2)ncn1
InChIKey: ZGMMFIVBWLMADB-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 288.33, ALogP 2.71, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(-c3csc(NC(=O)C(C)C)n3)cc2)CC1
InChIKey: BSGGPLQCZDWXSY-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  658 nM (pChEMBL 6.182000160217285)
Descriptors: MW 407.56, ALogP 3.83, HBA 5, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): COC(=O)[C@H](CC(C)C)N1Cc2nnn(Cc3ccc(C)cc3)c2-c2cc(F)ccc2S1(=O)=O
InChIKey: PSPILEFBLDFWMF-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 486.57, ALogP 3.53, HBA 7, HBD 0, PSA 94.39, QED 0.49
Compound (SMILES): FC(F)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: VXFYLSFCGIVYMH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.48, ALogP 6.91, HBA 4, HBD 1, PSA 50.7, QED 0.31
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(CNC2CCCCC2)CC1
InChIKey: KYIARVHKBVXESL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 410.36, ALogP 3.77, HBA 5, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NN=Cc3cccc(OCc4ccccc4)c3)[nH]n2)cc1C
InChIKey: QWBOSFHRRAGQHH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69483 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 424.5, ALogP 5.04, HBA 4, HBD 2, PSA 79.37, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)cc1
InChIKey: SUGHDBQKQHRRIZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  1329 nM (pChEMBL 5.875999927520752)
Descriptors: MW 360.41, ALogP 4.51, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: VQIPGDYPBJFAQL-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_DryPowder_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 355.42, ALogP 1.7, HBA 4, HBD 0, PSA 81.48, QED 0.84
Compound (SMILES): COCCN(C(=O)N1CCN(c2ccccc2C)CC1)c1ccc(OC)cc1
InChIKey: ZEHRRFGFKCHHCB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  19613 nM (pChEMBL 4.706999778747559)
Descriptors: MW 383.49, ALogP 3.4, HBA 4, HBD 0, PSA 45.25, QED 0.77
Compound (SMILES): CCN(C(=O)N1CCN(c2ccccc2C)CC1)c1ccc(OC)cc1
InChIKey: GYDZXTDZPCJSEO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 353.47, ALogP 3.77, HBA 3, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): O=C(c1ccncc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccn3)cc1)[C@@H]2CO
InChIKey: AYDDHWHJBISHKO-PVHODMMVSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 50440 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.56, ALogP 2.94, HBA 5, HBD 1, PSA 69.56, QED 0.62
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(Br)cnc2O[C@H]1CN(C)Cc1cccnc1
InChIKey: CNDBXNGNOXPHBO-VCBZYWHSSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.38, ALogP 2.59, HBA 6, HBD 1, PSA 78.79, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C(=O)OCC)C2N(Cc3ccc(C#N)cc3)c3ccccc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(OC)cc2)C3=N1
InChIKey: MCHYUAOGLMZCKA-SUPQIXAGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69505 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 698.75, ALogP 3.62, HBA 12, HBD 0, PSA 164.9, QED 0.22
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: CVJLGRQJBJPQNN-WEVAMHJFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69479 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 757.81, ALogP 7.04, HBA 8, HBD 4, PSA 150.93, QED 0.2
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3[nH]c(=O)oc3c2)CC1
InChIKey: ZZAUOFGQYHOMJV-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.5, ALogP 3.74, HBA 6, HBD 1, PSA 84.77, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: CARYSSCEHMYPQM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  1170 nM (pChEMBL 5.932000160217285)
Descriptors: MW 430.38, ALogP 5.1, HBA 4, HBD 2, PSA 76.66, QED 0.57
Compound (SMILES): CN(C)c1cc(NC(=O)c2cccc(C#N)c2)ncn1
InChIKey: IVEAIPXOVLQROR-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 267.29, ALogP 1.67, HBA 5, HBD 1, PSA 81.91, QED 0.91
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCNC2.O=C(O)C(F)(F)F
InChIKey: WOIXORWSYBHURA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 = 15346 nM (pChEMBL 4.809999942779541)
Descriptors: MW 343.48, ALogP 4.02, HBA 5, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CN(C)c1cccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)c1.O=C(O)C(F)(F)F
InChIKey: GKKJTXJYAHNQCQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67537 nM (pChEMBL 4.170000076293945)
Descriptors: MW 330.46, ALogP 2.58, HBA 5, HBD 1, PSA 62.46, QED 0.94
Compound (SMILES): COC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C
InChIKey: ZGXMTKALXBTTJP-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  1434 nM (pChEMBL 5.8429999351501465)
Descriptors: MW 334.4, ALogP 0.94, HBA 7, HBD 1, PSA 86.11, QED 0.6
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)C1CCCC1
InChIKey: VHGCKCZIIOLJGD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  729 nM (pChEMBL 6.13700008392334)
Descriptors: MW 405.55, ALogP 3.72, HBA 5, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): O=C(CCNC(=O)c1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCCc2ccccc21
InChIKey: DUWZLKSJDBFXQH-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 402.4, ALogP 3.32, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): C1CCC(SSC2CCCCC2)CC1
InChIKey: ODHAQPXNQDBHSH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.44, ALogP 5.03, HBA 2, HBD 0, PSA 0, QED 0.62
Compound (SMILES): O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CC1
InChIKey: AAKCGZKQDJUETC-HHNBTSCLSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 473.57, ALogP 2.45, HBA 5, HBD 2, PSA 91.64, QED 0.65
Compound (SMILES): CCN1[C@H](C(=O)Nc2nccs2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21
InChIKey: XTBDYRGBNFYILQ-XLHYZDRNSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 19030 nM (pChEMBL 4.71999979019165)
Descriptors: MW 462.58, ALogP 3.1, HBA 7, HBD 2, PSA 87.46, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C(F)(F)F)c2)c1
InChIKey: ICGUNWJVOUCAAB-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  12930 nM (pChEMBL 4.888000011444092)
Descriptors: MW 398.38, ALogP 5.52, HBA 2, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): COc1ccc(OC)c(-c2ccc3cc(C(=O)N4CCCC(CO)C4)ccc3c2)c1
InChIKey: UDGGGHNYBILHNB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  9164.12 nM (pChEMBL 5.038000106811523)
Descriptors: MW 405.49, ALogP 4.37, HBA 4, HBD 1, PSA 59, QED 0.68
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(C)(C)C3)cc2)cc1
InChIKey: HVPNQHKQTBBUDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators mGlu3 Galpha15 Calcium Potency).   (Class of assay: confirmatory) 
Measurement: IC50  2013.53 nM (pChEMBL 5.696000099182129)
Descriptors: MW 347.46, ALogP 4.36, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COC(=O)C(C(=O)OC)[C@H]1C=C[C@@H](C(=O)NS(=O)(=O)c2ccc(C)cc2)N(C(C)=O)C1
InChIKey: HBKUTRXJNHFYCR-HOCLYGCPSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 2026 nM (pChEMBL 5.690000057220459)
Descriptors: MW 452.49, ALogP 0.17, HBA 8, HBD 1, PSA 136.15, QED 0.37
Compound (SMILES): CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)CC2CC2)[C@@H]1CO
InChIKey: FXCZIDISEBIJDZ-OPHFCASCSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 19810 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.51, ALogP 3.73, HBA 4, HBD 1, PSA 67.57, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC(OC)C3)cc2)cc1
InChIKey: YTGSAVUSMJHPDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  10659.19 nM (pChEMBL 4.9720001220703125)
Descriptors: MW 335.4, ALogP 2.96, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): Brc1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: ZYMZUOXPYVPRDR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 467.37, ALogP 6.73, HBA 4, HBD 1, PSA 50.7, QED 0.31
Compound (SMILES): O=C(CCNC(=O)c1ccc(Cl)c(Cl)c1)N[C@@H]1CCCc2ccccc21
InChIKey: VUPODUAAOCEPJS-GOSISDBHSA-N
Target: Envelope protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q78116
Assay: PubChem BioAssay. Dose response of compounds that promote myeloid differentiation with U937 cells with SAR compounds, set1.   (Class of assay: confirmatory) 
Measurement: EC50  3400 nM (pChEMBL 5.468999862670898)
Descriptors: MW 391.3, ALogP 4.31, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C)C2.O=C(O)C(F)(F)F
InChIKey: CRVFDTGFVDMVPX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 = 25690 nM (pChEMBL 4.590000152587891)
Descriptors: MW 343.48, ALogP 3.97, HBA 5, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): c1ccc(-c2cc(N3CCC(N4CCCC4)CC3)n3nccc3n2)cc1
InChIKey: WZIZCZWKFZHMGR-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 46050 nM (pChEMBL 4.340000152587891)
Descriptors: MW 347.47, ALogP 3.46, HBA 5, HBD 0, PSA 36.67, QED 0.73
Compound (SMILES): COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CCC1
InChIKey: RYCMYVQDTJVJFE-TWSJCRGDSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 448.52, ALogP 2.48, HBA 6, HBD 1, PSA 88.84, QED 0.71
Compound (SMILES): O=C1C=CC(=O)N1c1cccc([N+](=O)[O-])c1
InChIKey: CJENYVWFVWQVPS-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PubChem BioAssay. Fluorescence polarization based biochemical confirmatory assay of ChemBridge compounds to identify inhibitors of hepatitis C non-structural protein 3 helicase.   (Class of assay: confirmatory) 
Measurement: IC50  22850 nM (pChEMBL 4.640999794006348)
Descriptors: MW 218.17, ALogP 1.02, HBA 4, HBD 0, PSA 80.52, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)N4CCCC(CO)C4)ccc3c2)cn1
InChIKey: LLNQCVFGZHASRQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  6772.42 nM (pChEMBL 5.169000148773193)
Descriptors: MW 376.46, ALogP 3.75, HBA 4, HBD 1, PSA 62.66, QED 0.75
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3O)o2)C(=O)N1
InChIKey: JQOYDFAGRLEALB-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PubChem BioAssay. Fluorescence polarization based biochemical confirmatory assay of ChemBridge compounds to identify inhibitors of hepatitis C non-structural protein 3 helicase.   (Class of assay: confirmatory) 
Measurement: IC50  66150 nM (pChEMBL 4.178999900817871)
Descriptors: MW 343.25, ALogP 1.31, HBA 7, HBD 3, PSA 151.78, QED 0.33
Compound (SMILES): CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPYHLSBUTAPNGT-BKWLFHPQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 386.58, ALogP 5.87, HBA 3, HBD 0, PSA 43.37, QED 0.57
Compound (SMILES): C=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)NCC)CC2)cc1Cl
InChIKey: JGBFLOIFRPGFCC-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.01, ALogP 5.09, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc2ccccc2c1
InChIKey: DVSYEJYCSOPZQR-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 332.41, ALogP 3.87, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)C2CCOC2)c1
InChIKey: MFOCINSXGHPZJP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  1332 nM (pChEMBL 5.875)
Descriptors: MW 354.41, ALogP 3.31, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2cccc(C)c2)c1
InChIKey: RZVZPWRRYRPMHD-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  290 nM (pChEMBL 6.538000106811523)
Descriptors: MW 374.44, ALogP 4.9, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2csc(NC(=O)C3CCCC3)n2)cc1
InChIKey: ZAPJZEQWCWYIPF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  1180 nM (pChEMBL 5.927999973297119)
Descriptors: MW 407.56, ALogP 3.97, HBA 5, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CNC(C)Cc1ccc2c(c1)OCO2.Cl
InChIKey: LUWHVONVCYWRMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]WAY100635 from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CNC2.O=C(O)C(F)(F)F
InChIKey: YODVKMKGKJOEAC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 = 22424 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.42, ALogP 3.59, HBA 5, HBD 2, PSA 54.02, QED 0.76
Compound (SMILES): O=Cc1cc2ccccc2o1
InChIKey: ADDZHRRCUWNSCS-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 146.14, ALogP 2.25, HBA 2, HBD 0, PSA 30.21, QED 0.58
Compound (SMILES): Cc1cnc(-c2ccccc2C(F)F)nc1NCc1ccc(-n2ccnn2)cc1
InChIKey: FTVAQPNJOHGXJS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 392.41, ALogP 4.58, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): CSc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2cccnc2)cc1
InChIKey: BCGFWIIBNQKEOS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.59, ALogP 6.66, HBA 5, HBD 1, PSA 50.7, QED 0.33
Compound (SMILES): COc1ccccc1Nc1nc(NCCCO)c2ccccc2n1
InChIKey: WNIKCXFVAWEQAC-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 31070 nM (pChEMBL 4.510000228881836)
Descriptors: MW 324.38, ALogP 3.18, HBA 6, HBD 3, PSA 79.3, QED 0.58
Compound (SMILES): CCCCCCCCNS(=O)(=O)/C=C/c1ccccc1CNC(=O)OC(C)(C)C
InChIKey: IQUHJGYUHTUBPQ-BMRADRMJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69597 nM (pChEMBL 4.1570000648498535)
Descriptors: MW 424.61, ALogP 4.96, HBA 4, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): CC(C(=O)Nc1ccc(F)nc1)N(c1ccccc1Cl)S(C)(=O)=O.O=C(O)C(F)(F)F
InChIKey: PLYKSYMBWRFGMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 2.67, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): C/C(=N\O)C(=O)NCCCNCCCN(C)C
InChIKey: SNTFWFVDHYCKJV-GXDHUFHOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 244.34, ALogP -0.12, HBA 5, HBD 3, PSA 76.96, QED 0.23
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1O
InChIKey: PWZFZUPDBHKSKN-CXUHLZMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 2.72, HBA 5, HBD 3, PSA 82.53, QED 0.51
Compound (SMILES): CCOc1ccc(/C=N/Nc2nc(O)nnc2C)cc1OC
InChIKey: JMVYTEPRPHUMBV-OVCLIPMQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.32, ALogP 1.74, HBA 8, HBD 2, PSA 101.75, QED 0.62
Compound (SMILES): COc1cccc(/C=N/NC(=O)COc2cccc3cccnc23)c1O
InChIKey: RELQHVHMZJVWMT-SRZZPIQSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.36, ALogP 2.48, HBA 6, HBD 2, PSA 93.04, QED 0.53
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N/Cc1ccc(Cl)cc1
InChIKey: BJXKLMRSJJNUKT-JXAWBTAJSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.73, ALogP 3.8, HBA 5, HBD 1, PSA 88.87, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/c2cccnc2N)cc1
InChIKey: HMJBDTRTYHHRMW-CXUHLZMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 211.27, ALogP 2.72, HBA 3, HBD 1, PSA 51.27, QED 0.78
Compound (SMILES): CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)Cn1nc(C)cc1C
InChIKey: JCDHVSCUADTDLR-ZNGUSHDYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.46, ALogP 3.83, HBA 4, HBD 1, PSA 59.28, QED 0.64
Compound (SMILES): Oc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1O
InChIKey: PQVJKQYWNAZHTI-DEDYPNTBSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 400.44, ALogP 1.01, HBA 10, HBD 3, PSA 115.57, QED 0.38
Compound (SMILES): COc1ccc(-c2cnnc(N/N=C/c3ccc(OC)c(OC)c3)n2)cc1
InChIKey: GVPOKOHGGPVADM-RGVLZGJSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 365.39, ALogP 3.01, HBA 8, HBD 1, PSA 90.75, QED 0.51
Compound (SMILES): Cc1ccc2nc(N/N=C/c3ccccc3C#N)nc(-c3ccccc3)c2c1
InChIKey: YHDPPNLENUXOBE-MFKUBSTISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.42, ALogP 4.92, HBA 5, HBD 1, PSA 73.96, QED 0.41
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(Cl)cc2)cc1
InChIKey: PPIYTGBVCIRTTE-UDWIEESQSA-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 347.87, ALogP 4.25, HBA 3, HBD 2, PSA 45.65, QED 0.48
Compound (SMILES): CCc1ccc(/C=N/NC(=O)c2cc(C3CC3)nc3ccc(Br)cc23)s1
InChIKey: IOHAKDQNILPXDV-SSDVNMTOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.36, ALogP 5.26, HBA 4, HBD 1, PSA 54.35, QED 0.45
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c(OC)c1OC
InChIKey: PBHYCRCCRKDHRN-WSDLNYQXSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.51, ALogP 2.84, HBA 9, HBD 1, PSA 99.86, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: RCXLSKYPLARRFM-XDHOZWIPSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.47, ALogP 3.22, HBA 7, HBD 2, PSA 130.77, QED 0.34
Compound (SMILES): S=C(NCc1ccco1)N/N=C/c1ccncc1
InChIKey: OKOBPJTYUCLJFY-OVCLIPMQSA-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 260.32, ALogP 1.67, HBA 4, HBD 2, PSA 62.45, QED 0.5
Compound (SMILES): Cc1cccc(N/N=C2/COC(C)(C)CC2=O)c1
InChIKey: SJUABYXAEFHESU-VBKFSLOCSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.31, ALogP 2.53, HBA 4, HBD 1, PSA 50.69, QED 0.82
Compound (SMILES): COc1ccc(CCCC(=O)N/N=C/c2cccc(OC)c2O)cc1C
InChIKey: JZIFMGQPPURAJR-FYJGNVAPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.42, ALogP 3.19, HBA 5, HBD 2, PSA 80.15, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)s1
InChIKey: XBQDVIQDNLZMQA-UFFVCSGVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.49, ALogP 2, HBA 11, HBD 2, PSA 140.35, QED 0.33
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cc(Br)ccc2O)c1O
InChIKey: AHNHIJJERWHYPR-NGYBGAFCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.2, ALogP 1.82, HBA 6, HBD 4, PSA 115.04, QED 0.48
Compound (SMILES): COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccncc1
InChIKey: ZETJWUYSOZVRMV-CMHRUIPMSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 337.41, ALogP 3.18, HBA 7, HBD 1, PSA 65.19, QED 0.57
Compound (SMILES): Cc1ccc(/C(=N\O)c2oc3c(C)c4oc(=O)cc(C)c4cc3c2C)cc1
InChIKey: TTXHLRLFRMLKRI-FCDQGJHFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.4, ALogP 5, HBA 5, HBD 1, PSA 75.94, QED 0.24
Compound (SMILES): NC(=O)c1c(/N=C/c2cccs2)sc2c1CCCC2
InChIKey: VBXIGYKYWIVTLO-LZYBPNLTSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 290.41, ALogP 3.54, HBA 4, HBD 1, PSA 55.45, QED 0.86
Compound (SMILES): CCOC(=O)CNC=C(C(=O)OCC)C(=O)OCC
InChIKey: NPJZMYSOSBWWMZ-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 273.29, ALogP 0.15, HBA 7, HBD 1, PSA 90.93, QED 0.22
Compound (SMILES): COc1cc(/C=N/NC(=O)/C(O)=C/C2=NC(C)(C)Cc3ccccc32)ccc1O
InChIKey: IZPROYOYIKIZTC-FASIFTCYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.44, ALogP 3.12, HBA 6, HBD 3, PSA 103.51, QED 0.31
Compound (SMILES): COc1ccccc1NC(=S)N/N=C\c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: CIFDXSAYRDRSGU-IWIPYMOSSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.64, ALogP 3.68, HBA 6, HBD 2, PSA 87.96, QED 0.31
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccs1
InChIKey: QYIGWVSKOVPXJX-SDNWHVSQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.4, ALogP 2.76, HBA 4, HBD 1, PSA 58.53, QED 0.7
Compound (SMILES): N#C/C(=N\Nc1c(Cl)cccc1Cl)C(=O)NN
InChIKey: YHCVNWRRYQVTIU-VIZOYTHASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.1, ALogP 1.27, HBA 5, HBD 3, PSA 103.3, QED 0.33
Compound (SMILES): FC(F)Oc1ccc(/C=N/N2CCCCC2)c(OC(F)F)c1
InChIKey: YQEYNIKVWYQALE-DJKKODMXSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.29, ALogP 3.71, HBA 4, HBD 0, PSA 34.06, QED 0.59
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)C(=O)Nc1cccc(Cl)c1
InChIKey: FZUBPXBVUFERKC-FYJGNVAPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.81, ALogP 3.4, HBA 3, HBD 2, PSA 70.56, QED 0.5
Compound (SMILES): COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1O
InChIKey: QPSHUKGRWZETMY-UFWORHAWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.27, ALogP 3.77, HBA 6, HBD 2, PSA 96.99, QED 0.48
Compound (SMILES): Cc1cccc(C(=O)N/N=C/c2ccoc2)c1
InChIKey: DFINPYZFMGDNEW-RIYZIHGNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 228.25, ALogP 2.35, HBA 3, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: VZJBIZFASNPEHH-DJKKODMXSA-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 379.27, ALogP 4.33, HBA 6, HBD 1, PSA 52.3, QED 0.53
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)Nc1ccccc1C(F)(F)F
InChIKey: OJMMDJVOLZFCLW-JFLMPSFJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.54, ALogP 5.12, HBA 5, HBD 2, PSA 57.48, QED 0.31
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc2ccccc2nc1Cl
InChIKey: LQJZSQNIRIQIHA-DHRITJCHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.86, ALogP 4.6, HBA 4, HBD 2, PSA 66.38, QED 0.3
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(C)cc(C)n2)cc1
InChIKey: CCASRPVWNMDLJA-OQLLNIDSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 240.31, ALogP 2.85, HBA 4, HBD 1, PSA 50.17, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: BPIUHQAWACPABD-XNTDXEJSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.34, ALogP 2.22, HBA 5, HBD 1, PSA 101.67, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1cccnc1
InChIKey: TWVCSGAIWZQENO-YBFXNURJSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.36, ALogP 2.35, HBA 6, HBD 1, PSA 100.73, QED 0.51
Compound (SMILES): COc1cccc(C(=O)/C=C(\O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)c1
InChIKey: LZRBSHPJLNXOGA-WQRHYEAKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.43, ALogP 1.78, HBA 7, HBD 3, PSA 138.87, QED 0.35
Compound (SMILES): CC1=NNC(=O)C1CC(=O)N/N=C/c1sccc1C
InChIKey: PHPYRQKMWXXSHP-AWNIVKPZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.34, ALogP 1.02, HBA 5, HBD 2, PSA 82.92, QED 0.64
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VAWYRLWHTOPCAN-FSJBWODESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.38, ALogP 2.98, HBA 8, HBD 1, PSA 133.02, QED 0.2
Compound (SMILES): CC1CCC/C(=N\Nc2ccc(Cl)c(C(=O)O)c2)C1
InChIKey: FWTUMAZCMBLXRM-MHWRWJLKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.76, ALogP 4.02, HBA 3, HBD 2, PSA 61.69, QED 0.82
Compound (SMILES): O=C(N/N=C/c1cccs1)C1CC(=O)N(c2ccccc2)C1
InChIKey: QWLKMIKMDIXLJB-LICLKQGHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.38, ALogP 2.25, HBA 4, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)CN2CCCCc3nc(C)c(C)cc32)cc1
InChIKey: TYXAJBUJEACKIC-SZNVCQNNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 641.81, ALogP 7.1, HBA 9, HBD 0, PSA 91.71, QED 0.08