lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc(=O)n(C(=O)C2CC2)s1)c1ccccc1
InChIKey: HRXREXGFCJUTCY-UHFFFAOYSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.32, ALogP 1.61, HBA 6, HBD 1, PSA 81.06, QED 0.93
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Br)cc1)C1CCCCC1
InChIKey: DSQWUEJMKOOCGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.26, ALogP 2.34, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CSc1nc(N)c(C(=O)NC2CCCCC2)s1
InChIKey: SSWSSIPGSCCEGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.41, ALogP 2.51, HBA 5, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1C1C=CCCC1
InChIKey: CSUSGCVWHUAESF-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.41, ALogP 3.66, HBA 5, HBD 2, PSA 87.72, QED 0.83
Compound (SMILES): CN1C(=O)C(=CNc2ccc(Cl)cc2)C(=O)N(C)C1=O
InChIKey: CDFRTLQHILHQDC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.71, ALogP 1.69, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): COc1ccc(Cc2noc(CN(C)CC3(N4CCOCC4)CCCCC3)n2)cc1OC
InChIKey: AYIYTQRDNBDFOW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 444.58, ALogP 3.14, HBA 8, HBD 0, PSA 73.09, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)NC(=O)c2ccccc2)cc1
InChIKey: BUNZUOHUFSEILM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 270.29, ALogP 2.66, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): O=C(Nc1cc(Br)ccc1O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: PJKRMCLZAGGASN-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.19, ALogP 3.79, HBA 6, HBD 2, PSA 93.82, QED 0.65
Compound (SMILES): C=CCNC(=O)NC(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: VFPBMMFGPWZIHF-VOTSOKGWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 333.3, ALogP 1.16, HBA 6, HBD 2, PSA 127.64, QED 0.25
Compound (SMILES): CCc1ccc(NC(=O)C[S+]([O-])CC(=O)NC(C)CCc2ccco2)cc1
InChIKey: DRVPLLZXUGYCFZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.51, ALogP 2.67, HBA 4, HBD 2, PSA 94.4, QED 0.61
Compound (SMILES): COc1cc2cc(C#N)c(SCC(=O)N3CCOCC3)nc2cc1OC
InChIKey: VCXUNHIBBJKQGT-UHFFFAOYSA-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 373.43, ALogP 2.07, HBA 7, HBD 0, PSA 84.68, QED 0.74
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1
InChIKey: UXDNNWNFTFVARX-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.92, ALogP 4.33, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: VDONDWSMBOZBSS-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.43, ALogP 2.54, HBA 6, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)ccc1OS(=O)(=O)c1ccccc1
InChIKey: GACGAYVSQYELNL-GJXXPDGXSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 14947.8 nM (pChEMBL 4.829999923706055)
Descriptors: MW 548.62, ALogP 2.86, HBA 10, HBD 1, PSA 155.62, QED 0.33
Compound (SMILES): COc1ccc(C(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YFQVPQSRDROTBS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.3, ALogP 2.81, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): CC(NC(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1)C1CC1
InChIKey: ZGHISIQJQUNODT-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.53, ALogP 1.86, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)CCCC2CCCCC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: LOHWMUYPPYVAIT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.59, ALogP 4.56, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): CCOC(=O)c1sc(Nc2cccc(Cl)c2)nc1C
InChIKey: FSMXCYHPQNMLCP-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.78, ALogP 4.03, HBA 5, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): COC(=O)c1sccc1N=C(S)Nc1cc(C)cc(C)c1
InChIKey: AYYFYUUGYGUPDM-UHFFFAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 320.44, ALogP 4.18, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): O=C(O)CCSCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12
InChIKey: PNFKWHOMSDGOHC-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.39, ALogP 3.17, HBA 5, HBD 2, PSA 96.61, QED 0.56
Compound (SMILES): CCOc1ccc(-n2nnc3c(=O)n(CC(=O)c4ccccc4)cnc32)cc1
InChIKey: DPKKEHGPSOKXSW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 375.39, ALogP 2.26, HBA 8, HBD 0, PSA 91.9, QED 0.48
Compound (SMILES): OCCSc1nc2ccccc2n1CCOc1ccccc1
InChIKey: MRVUCSYJWZHIBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.41, ALogP 3.2, HBA 5, HBD 1, PSA 47.28, QED 0.68
Compound (SMILES): COc1cc(CNCCSc2nnnn2C)cc(OC)c1OC.Cl
InChIKey: GRGCMZXARYKZCA-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.42, ALogP 1.12, HBA 9, HBD 1, PSA 83.32, QED 0.54
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NCC3COc4ccccc4O3)c3ccccc3c2=O)c(OC)c1
InChIKey: ZMSBEINPUZSDNN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 530.54, ALogP 2.09, HBA 9, HBD 2, PSA 130.01, QED 0.35
Compound (SMILES): COc1cnc(N(C)C)nc1Sc1ccc(Cl)cc1
InChIKey: KIDAJGBWGILQDN-UHFFFAOYSA-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 295.8, ALogP 3.36, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): O=C(CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1)NCc1ccco1
InChIKey: POZRDNQTQQNAOZ-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 416.48, ALogP 3.26, HBA 7, HBD 1, PSA 82.18, QED 0.57
Compound (SMILES): O=[N+]([O-])c1cccc(C(=S)N2CCN(c3ccccc3F)CC2)c1
InChIKey: QRSARGNWDUTXMK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.4, ALogP 3.23, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): CCn1c(=O)c(C(=O)Nc2cnccn2)c(O)c2ccccc21
InChIKey: NLZLTPPSPXOUHZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.31, ALogP 1.77, HBA 6, HBD 2, PSA 97.11, QED 0.77
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3cn4c(n3)SCC4)c2)cc1
InChIKey: JMOCFHJULGKRGQ-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.5, ALogP 3.66, HBA 6, HBD 1, PSA 81.06, QED 0.66
Compound (SMILES): CCOC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3ccc(Cl)cc3)C(=O)C12
InChIKey: HJPGGKSXOHTXGQ-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 411.85, ALogP 2.56, HBA 6, HBD 1, PSA 88.07, QED 0.62
Compound (SMILES): COc1cc(NC(=O)CC(C)C)c(OC)cc1N=C(S)NCCc1ccccc1
InChIKey: NVWNHXHGPCJZMN-UHFFFAOYSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.56, ALogP 4.44, HBA 4, HBD 3, PSA 71.95, QED 0.32
Compound (SMILES): COc1cccc(NC(=O)c2ccc3c(c2)CCCC3)c1
InChIKey: BFEQZSKXYDCLFO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 281.36, ALogP 3.83, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): COc1ccc(CC(NC(C)=O)C(=O)N2CCN(C(=O)N(C(C)C)C(C)C)CC2)cc1
InChIKey: OPRFDXSKBHNXKZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.57, ALogP 2.13, HBA 4, HBD 1, PSA 82.19, QED 0.72
Compound (SMILES): CCCCn1nnc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)n1
InChIKey: XXOGWNUGIIWMBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.27, ALogP 4.25, HBA 6, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): COCc1cc(C)n(CC(=O)Nc2cc(C)cc(C)c2)c(=O)c1C#N
InChIKey: FHESDQOCRGRNBE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.4, ALogP 2.43, HBA 5, HBD 1, PSA 84.12, QED 0.91
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O
InChIKey: QWKCWPFTYWDSPI-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 417.47, ALogP 3.24, HBA 7, HBD 1, PSA 91.04, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(c1ccccc1)N1CCOCC1
InChIKey: JNZCJUVBCMGZDP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.81, ALogP 3.35, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)NCc3ccc(C)cc3)no2)cc1
InChIKey: ILJURSZCZNURRV-UHFFFAOYSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 378.47, ALogP 4.69, HBA 4, HBD 1, PSA 64.36, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccccc1CNC(Cc1ccccc1)c1ccccc1
InChIKey: TXXPHWMGKXGHGL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.4, ALogP 4.67, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): Sc1nnc(-c2ccco2)n1Cc1ccccc1
InChIKey: IIPXKZSQUBMCAG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.32, ALogP 2.88, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): CCCCNCc1cc(Br)c(OCC(=O)NCc2ccccc2)c(OC)c1.Cl
InChIKey: FIUDUCQPUKJUHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 435.36, ALogP 4.04, HBA 4, HBD 2, PSA 59.59, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIKey: PGVZSBOGDAEZNA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.5, ALogP 0.16, HBA 6, HBD 0, PSA 101.79, QED 0.69
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1
InChIKey: YEVILGUZVGDSSZ-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.5, ALogP 2.77, HBA 8, HBD 1, PSA 112.93, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2cccnc2)cc1
InChIKey: IMSKTXJODGWPOY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 390.49, ALogP 2.33, HBA 6, HBD 1, PSA 91.73, QED 0.85
Compound (SMILES): c1ccc(C2OCCN3CCCCC23)cc1
InChIKey: NIBCANWBQBKMFI-UHFFFAOYSA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 217.31, ALogP 2.61, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCOC(=O)c1cccc(C(=O)Nc2nc3ccc(OC)cc3s2)n1
InChIKey: OIVMSCPQIZAZRF-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.39, ALogP 3.13, HBA 7, HBD 1, PSA 90.41, QED 0.71
Compound (SMILES): c1ccc(-c2nc3cc(Oc4ccc5oc(-c6ccccn6)nc5c4)ccc3o2)nc1
InChIKey: FPAWUVVPOSRPSA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.4, ALogP 5.89, HBA 7, HBD 0, PSA 87.07, QED 0.36
Compound (SMILES): CCOn1c(=O)c(=O)n(OCc2ccccc2)c2ccccc21
InChIKey: QRYNWYNTSUWUDO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.33, ALogP 1.24, HBA 6, HBD 0, PSA 62.46, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CN2CCCCCC2)cc1[N+](=O)[O-]
InChIKey: OGSLZFZPALKCTC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.35, ALogP 2.72, HBA 4, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccccc1OC
InChIKey: KRHSFOBGHWEIRI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.42, ALogP 1.86, HBA 7, HBD 1, PSA 99.13, QED 0.6
Compound (SMILES): Oc1cccc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1
InChIKey: XVUVVFWKJOVPBV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.38, ALogP 5.25, HBA 2, HBD 1, PSA 33.12, QED 0.49
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: NQCAKZJMJBZLET-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.75, ALogP 3.04, HBA 3, HBD 1, PSA 47.56, QED 0.95
Compound (SMILES): CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1
InChIKey: XBFWCUCWTYZLCK-UHFFFAOYSA-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 305.33, ALogP 3.66, HBA 4, HBD 0, PSA 56.26, QED 0.54
Compound (SMILES): Cn1nnc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)n1
InChIKey: CWHUBEIBQBKJMS-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.33, ALogP 0.06, HBA 10, HBD 1, PSA 116.3, QED 0.65
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIKey: LHGYTJDRSKZZAJ-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.6, ALogP 2.73, HBA 4, HBD 0, PSA 60.93, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NCCCn2ccnc2)cn1
InChIKey: MOQWQLTULUCVEK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.3, ALogP 1.41, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIKey: NUDZZGGPQMIUGW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 345.38, ALogP 2.99, HBA 5, HBD 1, PSA 85.61, QED 0.72
Compound (SMILES): CC(NC(=O)CN1CCOCC1)c1ccccc1
InChIKey: VCWNWYJXKJWYQP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.33, ALogP 1.2, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CC(=C\c1ccco1)/C=C1/SC(=S)N(CC(=O)O)C1=O
InChIKey: WTVXLRODWHHCIN-YLDLMLGBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.37, ALogP 2.51, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): O=C1CCCCN1CCC(=O)N1CCCC(N2CCN(c3ccccc3)CC2)C1
InChIKey: GAYNAZQABHQFEP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.55, ALogP 2.2, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n1
InChIKey: KKYTZQONTAKQLX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 414.49, ALogP 2.09, HBA 7, HBD 1, PSA 110.08, QED 0.68
Compound (SMILES): O=C(Cn1cc[n+](CC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1Cl.[Br-]
InChIKey: JWOAOMHFDOLKMY-UHFFFAOYSA-M
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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 443.14, ALogP 5.16, HBA 3, HBD 0, PSA 42.95, QED 0.39
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(COc2ccccc2Cl)cc1
InChIKey: NOXZURGAJCGTKR-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.82, ALogP 4.24, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1coc2cc3oc(=O)c4c(c3cc12)CCCC4
InChIKey: YMKSWHFBWGQTJF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 254.28, ALogP 3.73, HBA 3, HBD 0, PSA 43.35, QED 0.57
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nc(C)c(C)o1
InChIKey: KZNSZDWTSWRIMC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.42, ALogP 3.89, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): Cc1nonc1NC(=O)CSc1nnc(-c2ccoc2C)n1CC(C)C
InChIKey: NOJUHYYXRHIGBE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.44, ALogP 2.92, HBA 9, HBD 1, PSA 111.87, QED 0.63
Compound (SMILES): CCCCCn1c(SCC2CCCO2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O
InChIKey: HLUXIOZARVJIKC-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.64, ALogP 3.2, HBA 7, HBD 1, PSA 107.52, QED 0.33
Compound (SMILES): COc1ccc(/C=C/c2cc[n+](C(=O)Cc3ccccc3)cc2)cc1.[Cl-]
InChIKey: YSZXQQVBZMDUSH-USRGLUTNSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.41, ALogP 4.04, HBA 2, HBD 0, PSA 30.18, QED 0.66
Compound (SMILES): Nc1nc(-c2cccnc2)nc(N2CCCCC2)n1
InChIKey: KZZGFEWSUSXCLF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 256.31, ALogP 1.51, HBA 6, HBD 1, PSA 80.82, QED 0.88
Compound (SMILES): CCn1cc(C(=O)NCCCN(C)c2ccccc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: AMMNFFQPOADAOY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.6, ALogP 2.53, HBA 6, HBD 1, PSA 91.72, QED 0.49
Compound (SMILES): CCC(C)(C)NC(=O)C(c1cccn1C)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21
InChIKey: QKUIXNLJDMPHOI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 3.85, HBA 7, HBD 1, PSA 94.28, QED 0.36
Compound (SMILES): COc1ccc2oc(=N)c(C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: SQWBDKGHZJDPMD-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.3, ALogP 3.31, HBA 4, HBD 2, PSA 75.32, QED 0.78
Compound (SMILES): CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccco4)n32)CO1
InChIKey: ATZKGDNDJGVKBO-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.55, ALogP 2.84, HBA 11, HBD 1, PSA 111.85, QED 0.39
Compound (SMILES): Cc1ccc2c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)oc2c1C
InChIKey: GILNENKPNRBYRD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.48, ALogP 3.46, HBA 6, HBD 0, PSA 55.15, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccncc2)NC(=O)c2ccccc2)cc1
InChIKey: IKEPGCCGEXYIGA-RGEXLXHISA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 422.47, ALogP 2.14, HBA 5, HBD 3, PSA 131.25, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1
InChIKey: XHTFRABICRYNCQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.42, ALogP 3.55, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)c3cc(C(C)C)n[nH]3)C2)cc1C
InChIKey: KCYOVRXOFBTWHI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.47, ALogP 3.87, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)ccc1OC(=O)c1ccccc1
InChIKey: NJYKWBKAGBGGBL-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.41, ALogP 3.16, HBA 7, HBD 2, PSA 123.25, QED 0.51
Compound (SMILES): Cn1c(-n2c(-c3ccco3)nc3ccccc3c2=O)nc2ccccc21
InChIKey: BSCGYFFZJIOQFR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.36, ALogP 3.53, HBA 6, HBD 0, PSA 65.85, QED 0.49
Compound (SMILES): OCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIKey: CHKKZILXOJVMAD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.28, ALogP 1.66, HBA 5, HBD 2, PSA 71.17, QED 0.75
Compound (SMILES): CCc1cc2c(=O)n(N)c(CCC(=O)O)nc2s1
InChIKey: ZQPNQSDBCHRUPH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.31, ALogP 0.75, HBA 6, HBD 2, PSA 98.21, QED 0.8
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCCC2)cc1OC
InChIKey: DAALVMLMLNACPR-CYVLTUHYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.47, ALogP 3.49, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): COc1ccc2cc(-c3[nH]ncc3CNCCn3nc(C)cc3C)ccc2c1
InChIKey: SDZGTGMHENZCKT-UHFFFAOYSA-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 375.48, ALogP 3.84, HBA 5, HBD 2, PSA 67.76, QED 0.48
Compound (SMILES): CN1CCc2nc(SCc3cccc(Br)c3)c(C#N)cc2C1
InChIKey: QHNPRSOZROKNOG-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.31, ALogP 4, HBA 4, HBD 0, PSA 39.92, QED 0.76
Compound (SMILES): COc1cccc(-c2nn(C)c3sc(C(=O)Nc4ccc5c(c4)OCCO5)cc23)c1
InChIKey: XJQBQSLFCKTQGW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.48, ALogP 4.33, HBA 7, HBD 1, PSA 74.61, QED 0.53
Compound (SMILES): CSC1=NCCN1C(=O)C1CCCC1
InChIKey: LKGKVDLQAGUCMR-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 212.32, ALogP 1.74, HBA 3, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): CCNC(=O)COc1ccc(C=O)cc1OC
InChIKey: DEKHHYUNIVIVFV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 237.25, ALogP 1.02, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): COc1cccc(N2CCN(CC(=O)NCc3cccs3)CC2)c1
InChIKey: JBBUTFIOWUCHJG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.47, ALogP 2.2, HBA 5, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CC(=O)Nc1nn(C)c2nc3ccc(C)cc3cc12
InChIKey: TZOWCMSWQPGHQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.29, ALogP 2.39, HBA 4, HBD 1, PSA 59.81, QED 0.72
Compound (SMILES): Cc1ccc(OCCOCCOc2cccc3cccnc23)c(Br)c1
InChIKey: YKQNQVSXXNYLTF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.29, ALogP 4.78, HBA 4, HBD 0, PSA 40.58, QED 0.51