lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)o1
InChIKey: HQUNLQKPFPVEDE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.48, ALogP 2.37, HBA 5, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: ZDCHWDWLTYQDQB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.53, ALogP 1.99, HBA 8, HBD 1, PSA 128.31, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCCCN3CCOCC3)c(C)c2c1
InChIKey: RQPOHGVXROPSQS-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 437.56, ALogP 2.22, HBA 6, HBD 1, PSA 92.09, QED 0.61
Compound (SMILES): CCCCSc1nnc([C@H](CC(C)C)NC(=O)OC(C)(C)C)o1
InChIKey: QUCJVEIZHZAXTH-LBPRGKRZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.49, ALogP 4.57, HBA 6, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): CC1C(=NO)C(C)C(c2ccccc2)NC1c1ccccc1
InChIKey: XIRQHDWKOLWYKM-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 294.4, ALogP 4.17, HBA 3, HBD 2, PSA 44.62, QED 0.64
Compound (SMILES): O=C(OC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccc(C(F)(F)F)c1
InChIKey: KVCRNBUESCNOSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.78, ALogP 5.6, HBA 4, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccccc1F
InChIKey: YAVSFJGOYIRIGG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.33, ALogP 1.93, HBA 3, HBD 3, PSA 90.54, QED 0.8
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl
InChIKey: VYDSCGWHMUQLHO-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 479.36, ALogP 5.67, HBA 3, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1Cc1ccco1
InChIKey: GGMBCNYHBKCXJL-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 374.23, ALogP 4.58, HBA 3, HBD 1, PSA 55.37, QED 0.69
Compound (SMILES): CCCCN(CC)CCNC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: PFPIHGXINPSFSQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.44, ALogP 2.69, HBA 3, HBD 2, PSA 65.2, QED 0.69
Compound (SMILES): COc1ccccc1N(Cc1cc(O)nc2ccccc12)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NAFQJIVDUTYHST-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 429.43, ALogP 4.7, HBA 6, HBD 1, PSA 105.8, QED 0.35
Compound (SMILES): COc1ccc(CCNC(=O)CN2CCOc3ccccc32)cc1OC
InChIKey: KUGXBIWLSKTSIS-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 356.42, ALogP 2.26, HBA 5, HBD 1, PSA 60.03, QED 0.82
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCS(=O)(=O)c3ccccc3)c2)cc1
InChIKey: WHGMKOOTILJOKO-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 474.56, ALogP 3.3, HBA 6, HBD 2, PSA 118.64, QED 0.49
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)NCc3ccccc3Cl)C(=O)C2C)cc1
InChIKey: YCPDYTXYLFYQCP-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 385.85, ALogP 3.12, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): Clc1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIKey: CPSJZUGHDKVRLW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.84, ALogP 3.58, HBA 6, HBD 1, PSA 68.52, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)OCc1cncs1
InChIKey: IURAMCUZZUHHPO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.28, ALogP 2.89, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CC(=O)Nc1cccn2c(C(F)(F)F)nnc12
InChIKey: FEICTTCVWLUYOZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.18, ALogP 1.71, HBA 4, HBD 1, PSA 59.29, QED 0.83
Compound (SMILES): COC(=O)CSc1nsc(SCC(=O)OC)n1
InChIKey: YBWAFUSKYIZGTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.38, ALogP 1.07, HBA 9, HBD 0, PSA 78.38, QED 0.57
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)c2ccc(F)cc2)C(C)C)c1
InChIKey: LEUCJKQKWAPGEK-FQEVSTJZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.43, ALogP 3.02, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): O=C(c1cnn2cccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: BAEHCOHQYCHXIB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 365.39, ALogP 1.42, HBA 7, HBD 0, PSA 72.2, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(N4CCCC4)c4c(c3c2N)CC(C)(C)OC4)c(OC)c1
InChIKey: FVGULLYNQBKLHZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 482.61, ALogP 4.6, HBA 8, HBD 2, PSA 98.94, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)N(CCN1CCOCC1)Cc1cccc(Cl)c1
InChIKey: DLLFXRVMMFVKKO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.88, ALogP 3.71, HBA 3, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1
InChIKey: OOVORNBVKDFKNI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 294.35, ALogP 4.4, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIKey: DYEGRVQNSOITMY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 420.43, ALogP 1.8, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): COCCN=C(S)NN=C1CCC(c2ccccc2)CC1
InChIKey: DDXOULSPHPNOTE-SDXDJHTJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.45, ALogP 3.22, HBA 3, HBD 2, PSA 45.98, QED 0.29
Compound (SMILES): N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1
InChIKey: LDZFLUKAAFJUEB-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 384.49, ALogP 3.33, HBA 7, HBD 0, PSA 86.95, QED 0.69
Compound (SMILES): COc1ccc(OC)c(C2CC(c3ccccc3)=NN2C(S)=Nc2ccccc2)c1
InChIKey: ITMCKEBPHKUZQR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.53, ALogP 5.47, HBA 4, HBD 1, PSA 46.42, QED 0.34
Compound (SMILES): O=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1nnc(C(F)(F)F)s1
InChIKey: ZYOHRUPNVHUMDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.41, ALogP 3.51, HBA 6, HBD 2, PSA 104.29, QED 0.55
Compound (SMILES): O=[N+]([O-])c1c(NCCCO)cc(Sc2ccc(Cl)cc2)c2nonc12
InChIKey: XPOHYVXNSPVQGV-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.81, ALogP 3.73, HBA 8, HBD 2, PSA 114.32, QED 0.36
Compound (SMILES): Cc1ccc(N/C(C(Cl)=C(Cl)Cl)=C(/Cl)[N+](=O)[O-])c(C)c1
InChIKey: JZXQLIQLYJIWQV-BENRWUELSA-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 356.04, ALogP 5.29, HBA 3, HBD 1, PSA 55.17, QED 0.35
Compound (SMILES): Cc1cccc(N2CCN(c3nc4ccc(Cl)cc4n4cnnc34)CC2)c1C
InChIKey: KQCZGMHIAXXKLN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.89, ALogP 3.87, HBA 6, HBD 0, PSA 49.56, QED 0.52
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1cccs1
InChIKey: IYCVBWNUEBLGCY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.48, ALogP 4.35, HBA 8, HBD 1, PSA 94.84, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C3CCCCC3)c2c1
InChIKey: WJWJUOXBPYEUQP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.4, ALogP 3.42, HBA 2, HBD 2, PSA 54.12, QED 0.89
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NCC(=O)NN
InChIKey: HUZPRTYOPKVAAX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.22, ALogP 0.31, HBA 5, HBD 3, PSA 110.29, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1
InChIKey: HHDBLIDNWXQHFD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.63, ALogP 5.18, HBA 5, HBD 2, PSA 88.16, QED 0.4
Compound (SMILES): COc1ccc(CN2C(=O)CC(=O)NC2=O)cc1
InChIKey: LKCYCJUPVHLNTE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.24, ALogP 0.66, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): O=C(CSCc1ccc(F)cc1)N1CCOCC1
InChIKey: VHLBJPMXHJVUMB-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 269.34, ALogP 1.92, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc1O
InChIKey: FNZWPOYLFOLJND-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 399.43, ALogP 2.77, HBA 8, HBD 2, PSA 129.38, QED 0.41
Compound (SMILES): O=C(COC(=O)c1cc[n+]([O-])cc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: FELXKVWQMGVALW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.41, ALogP 1.81, HBA 4, HBD 1, PSA 82.34, QED 0.5
Compound (SMILES): C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1
InChIKey: RQNRZAKKFBEBLQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.56, ALogP 3.07, HBA 8, HBD 2, PSA 101.8, QED 0.36
Compound (SMILES): CCN1CN=C(S)N(CCc2ccccc2)C1
InChIKey: NJEOOOHWJNBBTC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.38, ALogP 2.07, HBA 3, HBD 1, PSA 18.84, QED 0.82
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIKey: YKEJDHPIAPJSMI-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 430.41, ALogP 3.25, HBA 5, HBD 1, PSA 88.85, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1nc(=O)c2cc([N+](=O)[O-])ccc2s1
InChIKey: ZEBLEPFDVQLNEW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.34, ALogP 3.62, HBA 6, HBD 1, PSA 85.13, QED 0.59
Compound (SMILES): Cc1cc(C(=O)NN=C2CCCCC2)c2ccccc2n1
InChIKey: FUZMULJCDAKXRP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.36, ALogP 3.59, HBA 3, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): CCc1cc(CNC(=O)c2cc(COc3ccc(C)nc3)on2)on1
InChIKey: MMPCFHRHXHORQB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.36, ALogP 2.44, HBA 7, HBD 1, PSA 103.28, QED 0.7
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccccc1Cl
InChIKey: FEJNCHNTNHUAMS-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 353.81, ALogP 4.52, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): O=C(Nc1ccc2nsnc2c1)C1CC1
InChIKey: MVTJZSASKJROLK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 219.27, ALogP 2.04, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): CCCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br
InChIKey: HZZREXLZFNGHKO-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 441.25, ALogP 4.71, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): COCc1cc(O)n2nc(N)nc2n1
InChIKey: TUCUMUIZGZZHSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.18, ALogP -0.44, HBA 7, HBD 2, PSA 98.56, QED 0.67
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3cccc(Cl)c3)nc2C)cs1
InChIKey: JZRSZAHOVPRLMU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.01, ALogP 6.62, HBA 7, HBD 2, PSA 76.14, QED 0.32
Compound (SMILES): OCCN(Cc1ccccc1)C(S)=Nc1ccc(F)cc1
InChIKey: WYCOERJASVWQJF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.39, ALogP 3.24, HBA 2, HBD 2, PSA 35.83, QED 0.51
Compound (SMILES): COc1ccc(CNc2nc3ccccc3n2Cc2ccc(C)cc2)cc1OC
InChIKey: RVOHOLXWVBFBNV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.48, ALogP 5.02, HBA 5, HBD 1, PSA 48.31, QED 0.48
Compound (SMILES): CCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CSc2nnc(COc3ccccc3)o2)cc1
InChIKey: NTSCHGIYMKYCCY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 510.62, ALogP 4.23, HBA 8, HBD 1, PSA 106.79, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIKey: DWMSJAXNFVZMDI-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 344.44, ALogP 2.78, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1
InChIKey: IZUVSANDQHEUHP-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 401.5, ALogP 3.72, HBA 6, HBD 0, PSA 62.22, QED 0.52
Compound (SMILES): Cn1cc(CN2CCN(c3ccc(Cl)cn3)CC2)c(-c2ccccc2F)n1
InChIKey: CRORHMNMBFYGEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.87, ALogP 3.6, HBA 5, HBD 0, PSA 37.19, QED 0.69
Compound (SMILES): CCCC(=O)Nc1sc(C(=O)OC)c(C)c1C(N)=O
InChIKey: HBPCGKNYXOLRDO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.34, ALogP 1.68, HBA 5, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(Br)cn3)C2=O)cc1
InChIKey: FVAMPZDDQUTXLE-LCYFTJDESA-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 401.22, ALogP 2.73, HBA 5, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(Cl)c1Cl
InChIKey: YZOJZHIGOTWJEU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.23, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1ccc(CN2CCCC(C(=O)N3CCCCC3)C2)cc1OC.O=C(O)C(=O)O
InChIKey: WBLBHQZKZVSBHK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.47, ALogP 2.93, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): Br.N=C1c2ccccc2CN1NC(=O)C1CC1
InChIKey: TXDGKAQEVBUMNG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 215.26, ALogP 1.27, HBA 2, HBD 2, PSA 56.19, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)C(=O)Nc1ccccn1
InChIKey: QIIUXNWXFMRHBQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.25, ALogP 1.66, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): CCCS(=O)(=O)N1CCC(Cc2ccc(OC)cc2)(C(=O)OCC)CC1
InChIKey: HUGUDLIYXQPZHJ-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 383.51, ALogP 2.62, HBA 5, HBD 0, PSA 72.91, QED 0.65
Compound (SMILES): CCCCCCC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl
InChIKey: XKVMANXZYUNASP-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 430.79, ALogP 3.53, HBA 4, HBD 3, PSA 101.29, QED 0.32
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Oc1ccccc1C(=O)N1CCOCC1
InChIKey: TWCHUOCHTWSYIN-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 333.3, ALogP 0.99, HBA 8, HBD 0, PSA 112.62, QED 0.61
Compound (SMILES): CCCN1CCN(C(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)CC1
InChIKey: RLERPUOOCLTOEC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 475.62, ALogP 1.37, HBA 7, HBD 0, PSA 95.82, QED 0.63
Compound (SMILES): Cc1ccc(C2CC(=O)NC(SCc3ccccc3)=C2C#N)cc1
InChIKey: QLPPZCUEHYLKOU-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 334.44, ALogP 4.27, HBA 3, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): COc1cc(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(OC)c1OC
InChIKey: TVTJPYLNDBKWBN-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 477.54, ALogP 1.96, HBA 7, HBD 2, PSA 123.27, QED 0.58
Compound (SMILES): CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nncs1
InChIKey: BTIDRTOZVBESAB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.48, ALogP 1.95, HBA 9, HBD 2, PSA 114.69, QED 0.53
Compound (SMILES): O=C1C(C2=C(O)c3ccccc3C2=O)=Nc2ccccc21
InChIKey: BAKONHLLIOUFIF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.26, ALogP 3.12, HBA 4, HBD 1, PSA 66.73, QED 0.87
Compound (SMILES): NC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: OADVOMIZYVYNON-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.48, ALogP 0.81, HBA 4, HBD 1, PSA 100.78, QED 0.84
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIKey: PBBSCMZPVJUWKD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.38, ALogP 2.62, HBA 6, HBD 1, PSA 98.77, QED 0.82
Compound (SMILES): COc1ccc2c(N)c(C(=O)NN)[nH]c2c1
InChIKey: JGSAJTRQPOROJK-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 220.23, ALogP 0.36, HBA 4, HBD 4, PSA 106.16, QED 0.33
Compound (SMILES): COc1cccc(/C=C/C(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)c1
InChIKey: BVJVEIFWQMHRKE-LHHJGKSTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.38, ALogP 4.68, HBA 4, HBD 0, PSA 52.6, QED 0.27
Compound (SMILES): CCNc1nc(SCCOc2ccccc2)nc(N(C)C)n1
InChIKey: HFEKSIAWANDSHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.43, ALogP 2.54, HBA 7, HBD 1, PSA 63.17, QED 0.59
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccc(O)cc2)NC(S)=N1
InChIKey: UEOPPCJZBYLTCH-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 333.41, ALogP 1.46, HBA 5, HBD 3, PSA 74.16, QED 0.72
Compound (SMILES): N#C/C(=C\c1ccc(Cl)s1)C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SVEUVWYUJDLSIZ-WYMLVPIESA-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 357.87, ALogP 3.66, HBA 4, HBD 0, PSA 47.34, QED 0.62
Compound (SMILES): CCOC(=O)CCCn1nc(C)n2c(cc3sccc32)c1=O
InChIKey: NXRZFMVFFQRNQT-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 319.39, ALogP 2.36, HBA 7, HBD 0, PSA 65.6, QED 0.68
Compound (SMILES): Cc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: KZQQGOJYSMWVGB-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 277.39, ALogP 3, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: IBNXPUVVPYOONO-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 500.04, ALogP 2.23, HBA 7, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccc(OC)cc3)nc2N)cc1
InChIKey: FAUKZAWYCTXUJL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.34, ALogP 2.23, HBA 7, HBD 1, PSA 92.26, QED 0.79
Compound (SMILES): CN1C(C(=O)NCc2ccccc2)CC2Cn3c(nc4cc5ccccc5cc43)C21
InChIKey: RIIVZUYESJBDPN-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 396.49, ALogP 3.88, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2csc3c2CCCCC3)CC1
InChIKey: SXNPKGUJSZQYQQ-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 336.46, ALogP 2.93, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): Cc1nc2cc(NC(=O)NCCC3=CCCCC3)ccc2o1
InChIKey: UJLOYVUCXXQESM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.37, ALogP 4.15, HBA 3, HBD 2, PSA 67.16, QED 0.83
Compound (SMILES): CC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: KZIRZQRZLZACTP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.28, ALogP 0.09, HBA 6, HBD 0, PSA 61.82, QED 0.7
Compound (SMILES): CCNc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccccc1
InChIKey: ZHLZUCCAFTVJGD-UHFFFAOYSA-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 346.38, ALogP 3.75, HBA 5, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): CC(=O)O.CC(=O)Oc1ccc(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: RTKJILRPZATJAU-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 389.46, ALogP 3.13, HBA 7, HBD 2, PSA 111.38, QED 0.51
Compound (SMILES): CC1(C)NC(=O)N(CCCOc2ccc(Br)cc2Cl)C1=O
InChIKey: NGRRLZGYFLUGGO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.65, ALogP 3.2, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): C=CCN(C(=O)c1cccc(N2C(=O)C3CC=CC(C)C3C2=O)c1)c1ccccc1
InChIKey: OWIRVDYTDOCNAH-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 400.48, ALogP 4.22, HBA 3, HBD 0, PSA 57.69, QED 0.56
Compound (SMILES): CCCOC(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1
InChIKey: DPAAJRLHLRTTGR-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 341.36, ALogP 3.05, HBA 5, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=NNC(=O)c2cccc(Cl)c2)c2ccccc2)cc1
InChIKey: IBYINTBMUVMGFX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.91, ALogP 3.72, HBA 4, HBD 2, PSA 87.63, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: SXDGAJUEDNLWGZ-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 482.59, ALogP 3.64, HBA 7, HBD 1, PSA 93.01, QED 0.47
Compound (SMILES): Cc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c(C)s1
InChIKey: FNOSXZJZNIQDAP-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 426.59, ALogP 2.92, HBA 6, HBD 0, PSA 74.76, QED 0.67
Compound (SMILES): CNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: ADJMEULNUKDYSL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.41, ALogP 3.85, HBA 4, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: AAASOQGPWIXNKB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.75, ALogP 2.02, HBA 5, HBD 3, PSA 123.41, QED 0.71
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(NCCN3CCOCC3)ncnc12
InChIKey: LKAIDYURELHICE-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 298.35, ALogP 2.12, HBA 6, HBD 1, PSA 63.42, QED 0.8