lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCc2nn[nH]n2)c2c(-c3ccccc3)cc(=O)oc2c1
InChIKey: COQPOMVJMAVXCJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.34, ALogP 2.86, HBA 6, HBD 1, PSA 93.9, QED 0.58
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)OC(C)C(=O)N(C)C
InChIKey: DJIRXGKRSAVJEZ-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.75, ALogP 2.05, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc(/C=C\c3nc(O)nc(O)c3[N+](=O)[O-])cc2)c1
InChIKey: DRERXXIFEGSVDR-YFHOEESVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.4, ALogP 3.29, HBA 8, HBD 3, PSA 147.71, QED 0.39
Compound (SMILES): COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1
InChIKey: LAGWFKSQVPRITG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 287.34, ALogP 2.89, HBA 4, HBD 0, PSA 48.3, QED 0.74
Compound (SMILES): Cc1c(C(=S)NC(=O)C2CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: PASIUUYBZUYMPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.4, ALogP 1.69, HBA 5, HBD 1, PSA 56.03, QED 0.88
Compound (SMILES): Cc1cc(NC(=O)c2ccoc2C)no1
InChIKey: NPGBTAWJYPTBLJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 206.2, ALogP 2.14, HBA 4, HBD 1, PSA 68.27, QED 0.82
Compound (SMILES): Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cn(C)nc3-c3ccccc3)N3CCC[C@@]23C1=O
InChIKey: DTXAXMOJMCSHIW-DPPGTGKWSA-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 426.56, ALogP 4.33, HBA 4, HBD 0, PSA 41.37, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(F)cc1
InChIKey: LLGXWVCSOAUKJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based assay provider high throughput dose response assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: EC50  1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 448.43, ALogP 4.16, HBA 5, HBD 1, PSA 77.4, QED 0.45
Compound (SMILES): COc1ccc(OC)c(NC(S)=NCc2cccs2)c1
InChIKey: FIZHSFYGDMKZKQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.43, ALogP 3.66, HBA 4, HBD 2, PSA 42.85, QED 0.5
Compound (SMILES): Cc1ccc2[nH]c(CSc3nc(C)cc(C)c3C#N)nc2c1
InChIKey: GPHMYOVIOIYQHA-UHFFFAOYSA-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.41, ALogP 4.05, HBA 4, HBD 1, PSA 65.36, QED 0.74
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(Br)c1OC
InChIKey: MFVDRHZMYDJKDF-SOFGYWHQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.25, ALogP 4.89, HBA 4, HBD 1, PSA 51.58, QED 0.69
Compound (SMILES): CC1=NOC(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OZCTZEQRPXUHPT-MDWZMJQESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.7, ALogP 3.92, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): CN(C)c1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N
InChIKey: VPNWMKCFEMJYSG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 3.86, HBA 5, HBD 0, PSA 62.29, QED 0.71
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cc(C)on3)c2)cc1
InChIKey: XWVWVEHZFFIDHL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.42, ALogP 3.34, HBA 5, HBD 2, PSA 101.3, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(COc2ccccc2F)s1
InChIKey: MSOHUKLXDPFFLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.37, ALogP 3.9, HBA 5, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): COc1ccc(C2=NN3C(=O)c4c(ccc(OC)c4OC)C3C2)cc1
InChIKey: VQOMRZOTKBOVLD-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 338.36, ALogP 3.02, HBA 5, HBD 0, PSA 60.36, QED 0.86
Compound (SMILES): COc1cccc(Oc2c[nH]nc2-c2ccc(O)cc2O)c1
InChIKey: ILZQDBWJWMOSJD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 298.3, ALogP 3.29, HBA 5, HBD 3, PSA 87.6, QED 0.69
Compound (SMILES): Cc1c(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c(=O)oc2c(O)c(O)ccc12
InChIKey: GULVEVUQDYPBJP-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.47, ALogP 1.57, HBA 8, HBD 2, PSA 129.75, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]ncc1CN1CCCC(C(=O)c2ccc(SC)cc2)C1
InChIKey: CFWKOCHZNIPDFP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.51, ALogP 3.4, HBA 6, HBD 1, PSA 75.29, QED 0.45
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)n1
InChIKey: KGBRINAVJNPWDW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.52, ALogP 3.01, HBA 10, HBD 2, PSA 138.09, QED 0.3
Compound (SMILES): CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccc(Cl)cc3)c(C)nc12
InChIKey: ROUCOUNDVJYRQV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.87, ALogP 3.95, HBA 6, HBD 0, PSA 61.19, QED 0.65
Compound (SMILES): CN(C)CCOc1ccc(NC2c3ccccc3CSc3ccccc32)cc1.O.O=C(O)/C=C\C(=O)O
InChIKey: HZBPXLJVGJMWAN-FJOGWHKWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.55, ALogP 5.43, HBA 4, HBD 1, PSA 24.5, QED 0.61
Compound (SMILES): CCc1cc2c(NCc3ccco3)ncnc2s1.Cl
InChIKey: KAXOPULGWZJNBT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.33, ALogP 3.46, HBA 5, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): Nc1cc(-c2ccccc2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: UNRNQKVRXFVRTN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.35, ALogP 2.51, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCCN2CCN(c3ccccc3F)CC2)c2cc(Cl)ccc21
InChIKey: VYACBCYKYVMPHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.02, ALogP 3.36, HBA 6, HBD 1, PSA 57.58, QED 0.52
Compound (SMILES): COCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21
InChIKey: HSUNZQQOJWFOPN-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 358.4, ALogP 2.01, HBA 8, HBD 1, PSA 101.49, QED 0.49
Compound (SMILES): COc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2SCC(=O)Nc2nccs2)cc1
InChIKey: XGZYNMMTQFMVKI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.98, ALogP 5.59, HBA 6, HBD 2, PSA 79.9, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc3ccccc23)c1
InChIKey: HLVIPFHKUKRFRG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.59, ALogP 3.96, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): O=C1c2ccccc2C(=O)C1(CO)c1ccccc1
InChIKey: DHGLVPJIAJCZNX-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.27, ALogP 2, HBA 3, HBD 1, PSA 54.37, QED 0.83
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: UYOJRXNPSQYXDQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.42, ALogP 4.65, HBA 4, HBD 1, PSA 49.25, QED 0.7
Compound (SMILES): Cc1cccc(C)c1N=C(S)NN(Cc1ccccc1)c1ccccc1
InChIKey: YZWAFSUQWKGAKP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.51, ALogP 5.43, HBA 2, HBD 2, PSA 27.63, QED 0.27
Compound (SMILES): COc1ccccc1OCC(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C
InChIKey: VKLGHQJGSGNWRU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.88, ALogP 4.21, HBA 6, HBD 0, PSA 77.69, QED 0.55
Compound (SMILES): CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCC2)C1.[I-]
InChIKey: WSZGFEKXVFYPGZ-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.41, ALogP 3.03, HBA 1, HBD 0, PSA 6.25, QED 0.65
Compound (SMILES): COC(=O)Cc1c(C)nc2nc(NCc3ccc(Cl)cc3)nn2c1O
InChIKey: NNECMNOPGSGBCF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.79, ALogP 2.12, HBA 8, HBD 2, PSA 101.64, QED 0.67
Compound (SMILES): COc1cc(C2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cn2)ccc1O
InChIKey: VGCYNDYUDJFFDK-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.23, ALogP 3.05, HBA 6, HBD 2, PSA 99.96, QED 0.79
Compound (SMILES): Cc1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)cc1C
InChIKey: NXANSMQWMSOKQV-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.5, ALogP 3.66, HBA 5, HBD 0, PSA 86.26, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZSOBENWFBYHBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.46, ALogP 4.81, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2snc(SCC(=O)c3ccccc3)c12
InChIKey: IFOLULRURCZUSF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.55, ALogP 5.15, HBA 7, HBD 1, PSA 73.05, QED 0.35
Compound (SMILES): Brc1ccccc1-c1nnc(SCc2nc3ccccc3s2)o1
InChIKey: VPFJYRLULMPQOG-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 404.31, ALogP 5.4, HBA 6, HBD 0, PSA 51.81, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(Cl)c1
InChIKey: HJAPVMMLKRVSJW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.97, ALogP 2.24, HBA 5, HBD 0, PSA 78, QED 0.68
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3F)CC2)nc2cc(O)ccc12.Cl
InChIKey: MMWYJEWJOJNLPA-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 337.4, ALogP 3.71, HBA 4, HBD 1, PSA 39.6, QED 0.77
Compound (SMILES): C=CCNC(=NC#N)SCC(=O)c1cccc(OC)c1
InChIKey: RBKXGBLBQLYFOL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.36, ALogP 2.22, HBA 5, HBD 1, PSA 74.48, QED 0.29
Compound (SMILES): Cc1ccc2nc(C)cc(Nc3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: UJKFQZSNQANFHU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.33, ALogP 4.5, HBA 4, HBD 1, PSA 68.06, QED 0.57
Compound (SMILES): COc1ccc2oc(C[S+]([O-])c3ccccc3)c(C(=O)O)c2c1
InChIKey: XJQMCXGODQFRFN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.36, ALogP 3.45, HBA 4, HBD 1, PSA 82.73, QED 0.72
Compound (SMILES): CCCN(C(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1)C1CCS(=O)(=O)C1
InChIKey: IJFMSVGWGKOVOB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.64, ALogP 4.43, HBA 6, HBD 0, PSA 76.57, QED 0.44
Compound (SMILES): CCCCCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCC4CCCO4)sc(=S)n3c2c1
InChIKey: SMIYUZPFDZKHFF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 474.61, ALogP 3.4, HBA 7, HBD 3, PSA 104.7, QED 0.34
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1F
InChIKey: AQFOLPFFJUJHET-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 273.26, ALogP 2.85, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): CC(OC(=O)/C=C/c1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GOVZUACETVXTDV-BQYQJAHWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.3, ALogP 2.77, HBA 6, HBD 1, PSA 111.68, QED 0.38
Compound (SMILES): Cc1cccc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: DATMZTVMENOFKP-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 473.58, ALogP 3.69, HBA 7, HBD 2, PSA 108.52, QED 0.44
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCN(c2ccccc2)CC1
InChIKey: KLBINZUGAKQOQP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 492.04, ALogP 3.68, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CCCCC(c1nnnn1C1CCCC1)N1CCN(C2CCCCC2)CC1
InChIKey: RDWKFJIHDGZGEQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.58, ALogP 3.97, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1nncs1
InChIKey: NRTQBOPVGRAEHH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.39, ALogP 3.08, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1
InChIKey: WBINWXCCDZITAL-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 329.47, ALogP 4.84, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIKey: PQXIKIJHDBZEPT-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 478.53, ALogP 4.23, HBA 7, HBD 1, PSA 102.01, QED 0.38
Compound (SMILES): O=C1NC(=S)NC(=O)C1=NNc1ccc2c(c1)OCO2
InChIKey: SBCRGRKDJSKGEE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.28, ALogP -0.29, HBA 7, HBD 3, PSA 101.05, QED 0.51
Compound (SMILES): O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: WSBGXWUTILSFKI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.87, ALogP 1.89, HBA 6, HBD 1, PSA 100.98, QED 0.56
Compound (SMILES): CC(C)CCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: OYDCHMZVJGLEJZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 449.53, ALogP 3.83, HBA 5, HBD 0, PSA 91.19, QED 0.51
Compound (SMILES): Cn1c(-c2ccccc2)cc2c3no[n+]([O-])c3ccc21
InChIKey: YIPQJDIPICHMBD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.27, ALogP 2.62, HBA 4, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): Cc1oc(-c2cccs2)nc1C[S+]([O-])CC(=O)NCCCOC(C)C
InChIKey: ZXLHAVRXMWZOSL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.52, ALogP 2.89, HBA 6, HBD 1, PSA 87.42, QED 0.5
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccc(C)cc3)c2cc1OC
InChIKey: UDBULEMYJGHWPM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.48, ALogP 5.72, HBA 5, HBD 0, PSA 49.17, QED 0.36
Compound (SMILES): N=C(NOC(=O)c1ccccc1Cl)c1ccncc1
InChIKey: OPYHTOYKSPUYPY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.7, ALogP 2.42, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc3ccccc3n2C)o1
InChIKey: MBTPAVDRBHQQTE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.25, ALogP 3.14, HBA 3, HBD 0, PSA 30.96, QED 0.62
Compound (SMILES): CCCc1cc(-c2nnc(S)n2CC)cs1
InChIKey: NZPARKRYTNNNCS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 253.4, ALogP 3.27, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): O=C(O)Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIKey: PORLDZNHGKQNJP-AATRIKPKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 246.22, ALogP 1.97, HBA 4, HBD 1, PSA 85.37, QED 0.66
Compound (SMILES): O=C(c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3)N1CCOCC1
InChIKey: FNKNLQYQGFFOMX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.81, ALogP 3.04, HBA 5, HBD 0, PSA 56.59, QED 0.66
Compound (SMILES): O=C(CSC1CC(=O)N(CC(c2ccccc2)c2ccccc2)C1=O)Nc1ccc(Cl)cc1
InChIKey: IHENIVMXTWMAPE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479, ALogP 4.97, HBA 4, HBD 1, PSA 66.48, QED 0.46
Compound (SMILES): COc1ccc(O)c(-c2[nH]ncc2C(=O)c2ccccc2)c1
InChIKey: RPYHTCJCLGQTCV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.31, ALogP 3.02, HBA 4, HBD 2, PSA 75.21, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccc(C)cc2)c1
InChIKey: RIVOYHNANOCSQP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 4.97, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C(NCCO)c1ccccc1
InChIKey: LPDLXMOYYAIUBL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.22, ALogP 3.26, HBA 3, HBD 3, PSA 61.36, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2CC)cc1
InChIKey: XVXZRLSGHRCRKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 483.59, ALogP 3.41, HBA 8, HBD 2, PSA 107.37, QED 0.38
Compound (SMILES): CCn1cc(CNC(=O)c2cc(-c3cc(OC)ccc3OC)nc3ccccc23)c(C)n1
InChIKey: KSCNZDVQWMUGPJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.51, ALogP 4.37, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): Cn1c(=O)n(C/C=C/c2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1
InChIKey: HLZICHDQSYEDFL-RIYZIHGNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.51, ALogP 3.02, HBA 7, HBD 0, PSA 65.06, QED 0.49
Compound (SMILES): O=C1NC(=S)S/C1=C/c1ccc(Oc2cnccn2)cc1
InChIKey: NGYMWKJPYGZNMY-YRNVUSSQSA-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 315.38, ALogP 2.76, HBA 6, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): COc1ccc(-n2ncc3c(NCC(C)C)ncnc32)cc1
InChIKey: LEZYJXVGFRIPMV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.36, ALogP 2.89, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): CCn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIKey: KHHOKNVVUYITPM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.38, ALogP 3.76, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(OCC2CCCO2)cc1
InChIKey: RGRHWRNLWGOCRF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.39, ALogP 2.08, HBA 5, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2cccnc2)cc(Cl)c2cccnc12
InChIKey: ZQQXRNUVLBLBNW-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 362.82, ALogP 4.59, HBA 5, HBD 2, PSA 70.93, QED 0.56
Compound (SMILES): CC1(C)CC2=Nc3ccccc3NC(c3ccccn3)C2=C(O)C1
InChIKey: BHSLJCDDAYDDPR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.41, ALogP 4.95, HBA 4, HBD 2, PSA 57.51, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCCc2ccccc21)CC3
InChIKey: RSAVKRQMXFVKRB-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 359.47, ALogP 3.81, HBA 2, HBD 1, PSA 39.34, QED 0.76
Compound (SMILES): COc1ccc2nc(SC(C(=O)c3ccccc3)c3ccccc3)nc(C)c2c1
InChIKey: WEEQPHOLZOBUNO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.5, ALogP 5.66, HBA 5, HBD 0, PSA 52.08, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)/C(=C1\C(=O)Nc3ccccc31)C(=O)N2C
InChIKey: YCPOLQNZVXKIKH-FOCLMDBBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.32, ALogP 2.83, HBA 2, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): O=C1NC(c2cccc(Br)c2)=N/C1=C\c1ccco1
InChIKey: GKWALXRXFJAEKR-WQLSENKSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.14, ALogP 2.96, HBA 3, HBD 1, PSA 54.6, QED 0.87
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: NUBQOILMKZCPGN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 426.29, ALogP 3.04, HBA 5, HBD 1, PSA 89.54, QED 0.72
Compound (SMILES): COC(/C=C/Nc1ccc(OC)cc1)=C(C#N)C#N
InChIKey: PVSHEGHITQYAPG-BQYQJAHWSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.28, ALogP 2.57, HBA 5, HBD 1, PSA 78.07, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)N2CCCC2)cc1
InChIKey: NNNYSOBABPYXSK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 219.28, ALogP 2.32, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C\c2cn(CCC#N)nc2-c2ccc(F)cc2)SC1=S
InChIKey: YJOUENSLEHTJPQ-XNTDXEJSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.48, ALogP 3.82, HBA 6, HBD 0, PSA 61.92, QED 0.58
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cc2c[nH]c3ccccc23)cc1OC
InChIKey: CIHBJJHCQKOYNC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 545.71, ALogP 6.01, HBA 5, HBD 2, PSA 83.66, QED 0.26
Compound (SMILES): Cc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1
InChIKey: VHDCWVMGXYYPLY-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 265.36, ALogP 3.8, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): CCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S
InChIKey: MHMKWRMLSVEIRZ-BUHFOSPRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.45, ALogP 3.63, HBA 4, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CN1CCN(C(=S)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1
InChIKey: PDOOHGJKJOJDBE-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.29, ALogP 4.18, HBA 3, HBD 0, PSA 19.62, QED 0.75
Compound (SMILES): CCc1cc2c(NCC3CCCO3)ncnc2s1
InChIKey: LKFROTKIHSCCSP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.37, ALogP 2.84, HBA 5, HBD 1, PSA 47.04, QED 0.92