lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cc2nc3c4cnn(C)c4ncn3n2)cc1
InChIKey: PLFDMJSNBUMSQB-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.32, ALogP 1.61, HBA 7, HBD 0, PSA 70.13, QED 0.57
Compound (SMILES): Cc1ccc(NNC(=O)Nc2ccc(Cl)cc2)nn1
InChIKey: IARXQYKAGGLXIZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.72, ALogP 2.59, HBA 4, HBD 3, PSA 78.94, QED 0.75
Compound (SMILES): CCOC(=O)N=Nc1c(O)n(CC)c2ccccc12
InChIKey: XMJNJPFAAQXCLB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.28, ALogP 3.61, HBA 5, HBD 1, PSA 76.18, QED 0.86
Compound (SMILES): Cc1ccc2nc(O)c(-c3nc4c(C)cccn4c3NCc3ccco3)cc2c1
InChIKey: YJYSCMCMBOFWSK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.44, ALogP 5.08, HBA 6, HBD 2, PSA 75.59, QED 0.45
Compound (SMILES): CC(NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: HHMJBFBHRKPPND-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 389.89, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.51
Compound (SMILES): Cc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccccc4C)C3)sc2n1
InChIKey: YCSUSHLOTYMQPA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.5, ALogP 2.3, HBA 7, HBD 1, PSA 79.6, QED 0.73
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2CN(C)CCc2cnn(C)c2)C[C@H](C)O1
InChIKey: HRHGXOOYZKVYIR-IYBDPMFKSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 444.97, ALogP 2.65, HBA 7, HBD 0, PSA 67.9, QED 0.58
Compound (SMILES): CSc1ncc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cn1
InChIKey: PMPHHXZPZXBCSK-GHXNOFRVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.41, ALogP 1.99, HBA 6, HBD 1, PSA 92.26, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(C(C)(C)C)cs2)cc1
InChIKey: VLCJDZBTEOQHJP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.42, ALogP 3.63, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): c1ccc(-c2noc(-c3cccc4ccccc34)n2)nc1
InChIKey: YGUDIHOQAIXIFH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccco1
InChIKey: HEIVIJJEKZUFAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 10530 nM (pChEMBL 4.980000019073486)
Descriptors: MW 236.25, ALogP 1.69, HBA 4, HBD 2, PSA 85.33, QED 0.85
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)cc1
InChIKey: ZZDDSFANFCTUMW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 450.58, ALogP 5.66, HBA 4, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2)c1
InChIKey: CSNFQULZPKOOSB-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 398.46, ALogP 3.8, HBA 3, HBD 1, PSA 66.48, QED 0.63
Compound (SMILES): COC(=O)C(NC(=O)C(NC(=O)c1ccccc1)C(C)C)C(C)C
InChIKey: BRMYVUFCHONMHW-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 334.42, ALogP 1.75, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCCCC1NC(=O)NC1C
InChIKey: NRYDTMPYVQXREL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 317.43, ALogP 3.26, HBA 2, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): C=CCN1C(=O)/C(=C\C=C2\N(C)c3ccccc3C2(C)C)SC1=S
InChIKey: BNRSQCUOPLBUHF-RWPWKDLBSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.52, ALogP 4.23, HBA 4, HBD 0, PSA 23.55, QED 0.46
Compound (SMILES): COCCn1c(=O)c(-c2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: OHSZAONIMAVXSO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.85, ALogP 3.95, HBA 7, HBD 0, PSA 79.13, QED 0.48
Compound (SMILES): COc1cc(-c2nnc(COC(=O)c3ccc(C)o3)o2)cc(OC)c1OC
InChIKey: WMFUYAXLOBMAJT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.35, ALogP 3.02, HBA 9, HBD 0, PSA 106.05, QED 0.58
Compound (SMILES): O=C(O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl
InChIKey: LTLCPKPWNLFQRV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.18, ALogP 2.76, HBA 4, HBD 2, PSA 96.61, QED 0.86
Compound (SMILES): N#Cc1ccccc1NC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3
InChIKey: QRQMJQOGTJMDSJ-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 361.83, ALogP 4.89, HBA 3, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)OCCO2
InChIKey: SNYYZNOJCHAZGW-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 376.36, ALogP 2.84, HBA 4, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): COc1ccc(-c2nc3n(n2)C(c2ccncc2)C(C(N)=O)=C(C)N3)cc1
InChIKey: YDOWBSPJIZKGSQ-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 362.39, ALogP 2.12, HBA 7, HBD 2, PSA 107.95, QED 0.74
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(CCc1ccccc1)Cc1ccccc1
InChIKey: AGBLCCFQXJWYBS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.47, ALogP 3.73, HBA 4, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): COc1ccc(OC2C(=O)N(c3cc(C)ccc3C)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: XUJZOPWPXQIPOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.5, ALogP 4.86, HBA 5, HBD 0, PSA 57.23, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIKey: XHRQWZDFHJPZSQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.32, ALogP 3.01, HBA 7, HBD 2, PSA 127.37, QED 0.55
Compound (SMILES): COCCCNC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3ccc(Br)cc3)c2c1N
InChIKey: AZANXBPDZDSAFG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 581.54, ALogP 6.25, HBA 6, HBD 3, PSA 106.34, QED 0.21
Compound (SMILES): Cc1cc(C)cc(OCCOc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)c1
InChIKey: QWBDCXYLLVKTDM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.4, ALogP 2.51, HBA 5, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): COc1cccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)c1
InChIKey: KIYQNRREFVVRSD-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 401.51, ALogP 4.27, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): C=CCN(CC=C)C(=S)Nc1ccc(OC)c(OC)c1
InChIKey: LUKVYQPTFPPDHO-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 292.4, ALogP 3.07, HBA 3, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIKey: LZSPGHNYLVGCJU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 352.41, ALogP 4.37, HBA 2, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: OILIWRVQMGSNFW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.58, ALogP 2.16, HBA 7, HBD 1, PSA 99.26, QED 0.58
Compound (SMILES): C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIKey: LHCOOACTUZDLLX-FUHWJXTLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.61, ALogP 2.45, HBA 6, HBD 2, PSA 116.25, QED 0.65
Compound (SMILES): N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccco1
InChIKey: UOYKMFLWSMZYJW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.72, ALogP 4.07, HBA 5, HBD 1, PSA 74.99, QED 0.79
Compound (SMILES): O=C(CN1C(=O)CCSc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1ccccc1Cl
InChIKey: QUKGBECQKFDNEO-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.01, ALogP 3.59, HBA 5, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O
InChIKey: PXGPLTODNUVGFL-ZWAKLXPCSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.49, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)OCC(=O)N1CCCCC1
InChIKey: PIGKOQSIFABCMM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.34, ALogP 1.11, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): C=C[C@@](C)(O)CC[C@H]1[C@]2(C)CCCC(C)(C)[C@H]2CC[C@]1(C)O
InChIKey: XVULBTBTFGYVRC-LHDHZVESSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.51, ALogP 4.7, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): CCOc1c(Cl)cc(C(=O)Nc2cccc(C(=O)O)c2)cc1Cl
InChIKey: DZVLONPTRXOCBT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 354.19, ALogP 4.34, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): O=C1C(Nc2ccccc2)=CC(c2ccc(Br)cc2)N1c1ccccc1
InChIKey: RLHPSKHRDKGWAZ-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 405.3, ALogP 5.53, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): Cc1nc(SCC(N)=O)c([N+](=O)[O-])[nH]1
InChIKey: JSWQHEXCIKNKBI-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 216.22, ALogP 0.2, HBA 5, HBD 2, PSA 114.91, QED 0.42
Compound (SMILES): Oc1ccc(C(=S)N2CCCCC2)cc1Cl
InChIKey: UYABLCSBYISIAE-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 255.77, ALogP 3.21, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CCc1ccc(NC(=O)c2cc3c(COC(C)=O)cnc(C)c3oc2=O)cc1
InChIKey: PHQLMOSSKATHMZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.4, ALogP 3.37, HBA 6, HBD 1, PSA 98.5, QED 0.68
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(S)=NCCN3CCc4ccccc4C3)cc12
InChIKey: GUZKIHXGJQNCND-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 474.68, ALogP 4.05, HBA 5, HBD 2, PSA 47, QED 0.33
Compound (SMILES): CCn1c(SCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)nnc1-c1ccccc1
InChIKey: KAHHKZOOEZXULD-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 456.62, ALogP 2.39, HBA 7, HBD 1, PSA 97.35, QED 0.64
Compound (SMILES): CC(=O)N1CCN=C1SCc1ccccc1Cl
InChIKey: DKPYHOFJAQLXLH-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 268.77, ALogP 2.79, HBA 3, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): CNCc1ccccc1Sc1cccc(O)c1.O=C(O)/C=C\C(=O)O
InChIKey: GACCLCMOZBICCB-BTJKTKAUSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 245.35, ALogP 3.26, HBA 3, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): O=C(Nc1cccc(NC(=S)NC(=O)c2cccs2)c1)c1ccccc1
InChIKey: FOHIIVAKMDSIAO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.48, ALogP 4.13, HBA 4, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): Cc1c(C(=O)Nc2cccc(F)c2)oc2c1-c1nn(Cc3c(F)cccc3Cl)cc1CC2
InChIKey: HHWRCCRTRDZXLZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.88, ALogP 5.78, HBA 4, HBD 1, PSA 60.06, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)NC3CCCCC3)cc2)n1
InChIKey: QSTHNBBMXQQWHW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.4, ALogP 3.55, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): Clc1ccc(OCc2nc(-c3ccc(Br)o3)no2)cc1
InChIKey: OLECJFRWXREQIO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.58, ALogP 4.32, HBA 5, HBD 0, PSA 61.29, QED 0.7
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCC4(CC3)OCCO4)ccc1O2
InChIKey: YBAVSBRCKUEGBP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.51, ALogP 1.78, HBA 7, HBD 0, PSA 94.61, QED 0.68
Compound (SMILES): CCc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(=O)o1
InChIKey: FCNZBHJWGLPLCP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.49, ALogP 3.05, HBA 8, HBD 0, PSA 77.69, QED 0.65
Compound (SMILES): Clc1ccccc1N=C1SCCS1
InChIKey: GTYUFSTVRXHBOH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 229.76, ALogP 3.81, HBA 3, HBD 0, PSA 12.36, QED 0.73
Compound (SMILES): COc1ccc(C(CC(=O)N2CCN(c3ccccc3)CC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1
InChIKey: BYBHOJNEMJJCIW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.61, ALogP 4.69, HBA 7, HBD 0, PSA 81.45, QED 0.31
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1OC
InChIKey: CQTBABUDMNOWAY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.43, ALogP 2.23, HBA 4, HBD 0, PSA 59.08, QED 0.81
Compound (SMILES): Cc1ccc2[nH]c(C(=O)NN=C3CCCCC3)c(-c3ccccc3)c2c1
InChIKey: KQNGEHGXTPZJOJ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.45, ALogP 5.19, HBA 2, HBD 2, PSA 57.25, QED 0.63
Compound (SMILES): COCCCn1nnnc1SCC(=O)N1c2ccccc2CC1C
InChIKey: OYYOGOABSJEUMA-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 347.44, ALogP 1.78, HBA 7, HBD 0, PSA 73.14, QED 0.56
Compound (SMILES): O=C1C[C@H]2[C@H](CO)[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]2O1
InChIKey: SZJVIFMPKWMGSX-OKYOBFRVSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.39, ALogP 2.82, HBA 5, HBD 1, PSA 72.83, QED 0.86
Compound (SMILES): O=C1CC(NCc2ccncc2)C(=O)N1c1ccc(Cl)cc1
InChIKey: MBCWRIQQZQGSLH-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 315.76, ALogP 2.16, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)s1)c1cccc(F)c1
InChIKey: ONCLFXMVFDNHFB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.36, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1cc(C2CC(=O)n3c(nc4ccccc43)S2)cc(OC)c1OC
InChIKey: XVLWFCCWCKEZIM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.43, ALogP 3.94, HBA 7, HBD 0, PSA 62.58, QED 0.69
Compound (SMILES): COc1ccc(Nc2nnc(SCc3cn4c(C)cccc4n3)s2)cc1
InChIKey: KFUIOSJRVWQFLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.5, ALogP 4.54, HBA 8, HBD 1, PSA 64.34, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCCO)=N[C@H]1c1ccccc1
InChIKey: RIDKTDXXDJXGLD-QFIPXVFZSA-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 407.51, ALogP 3.41, HBA 6, HBD 2, PSA 74.16, QED 0.52
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1[N+](=O)[O-]
InChIKey: DOHIUNYNPBXRIO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 360.17, ALogP 3.36, HBA 5, HBD 0, PSA 78.03, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: BMZLKOKOGNREKQ-VAWYXSNFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.93, ALogP 5.03, HBA 5, HBD 3, PSA 113.37, QED 0.2
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc(C)c1C
InChIKey: XPFJRZPOBHQMAK-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 324.45, ALogP 2.97, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): COc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)cc1
InChIKey: IWGCCEFGJFBUIB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 471.31, ALogP 3.05, HBA 8, HBD 0, PSA 80.28, QED 0.45
Compound (SMILES): O=C1NC2=C(CCc3ccccc32)C(c2ccc(Br)cc2)N1
InChIKey: XTIBAFMYLAETDT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.24, ALogP 4.16, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)c1ccccc1
InChIKey: LVFDAZAGZPAYIU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.4, ALogP 2.97, HBA 6, HBD 1, PSA 85.09, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)NCCc3ccccc3)ccc2Cl)cc1
InChIKey: CZGPJQVOFRJKMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.89, ALogP 4.57, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCCCC2
InChIKey: MSOPOOPVNYZACV-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 321.38, ALogP 3.59, HBA 5, HBD 1, PSA 81.16, QED 0.87
Compound (SMILES): COCCn1c(SCC(=O)NC2CCCCC2C)nc2ccccc2c1=O
InChIKey: ZHPSGVBNZDFLCP-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 389.52, ALogP 2.83, HBA 6, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CNC(C)(C)C)cc12
InChIKey: NJRTVOHNUFWLMU-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55900 nM (pChEMBL 4.252999782562256)
Descriptors: MW 438.57, ALogP 4.3, HBA 6, HBD 2, PSA 72.72, QED 0.49
Compound (SMILES): CN=C(S)NCCCc1ccccc1
InChIKey: YKCHLJMYLRSALU-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 208.33, ALogP 2.12, HBA 1, HBD 2, PSA 24.39, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2ccccc12
InChIKey: OLVOOKVBWQEOMH-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 349.31, ALogP 4.75, HBA 3, HBD 2, PSA 70.96, QED 0.52
Compound (SMILES): c1ccc(-c2cc3c(nn2)CCc2nonc2-3)cc1
InChIKey: OYSHBJLBHAYFAK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 250.26, ALogP 2.29, HBA 5, HBD 0, PSA 64.7, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: JRJOSHQPRZQXMG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.49, ALogP 4.97, HBA 7, HBD 2, PSA 108.26, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)n1
InChIKey: JOWFSCOYPLHQCB-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 359.45, ALogP 5.23, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: VGCWTXFBPQZRGZ-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 382.39, ALogP 2.48, HBA 7, HBD 1, PSA 116.4, QED 0.51
Compound (SMILES): COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1
InChIKey: ODSIBCRKXRHHNV-ATVHPVEESA-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 350.37, ALogP 3.04, HBA 5, HBD 0, PSA 68.2, QED 0.61
Compound (SMILES): Br.CCCCn1c(=N)n(CCOc2ccc(C)cc2)c2ccccc21
InChIKey: HSAXLRLRYHBZLI-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 323.44, ALogP 4.11, HBA 4, HBD 1, PSA 42.94, QED 0.7
Compound (SMILES): O=C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1cccs1
InChIKey: SBPLXFJNSSUYKH-QINSGFPZSA-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 364.86, ALogP 5.7, HBA 3, HBD 1, PSA 45.75, QED 0.37
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1
InChIKey: XPPREPIEDYSITP-FYYLOGMGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 526.34, ALogP 5.08, HBA 5, HBD 0, PSA 62.21, QED 0.48
Compound (SMILES): CCn1nnc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)n1
InChIKey: CJUKQUPNLNDJIA-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 316.15, ALogP 2.26, HBA 6, HBD 1, PSA 81.93, QED 0.94
Compound (SMILES): O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1)c1ccccc1
InChIKey: BWJKXXOIFDWXQH-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 395.46, ALogP 1.81, HBA 7, HBD 0, PSA 89.98, QED 0.55
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCCC2
InChIKey: DVUIVSPGQHYXMZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 315.4, ALogP 2.76, HBA 4, HBD 2, PSA 85.08, QED 0.85
Compound (SMILES): O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: UVDHHJZJGXTIKD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.53, ALogP 2.24, HBA 6, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C[C@@]2(O)[C@@H](O)[C@@H](O)[C@@H](O)C[C@H]2N1Cc1ccc(C)s1
InChIKey: OWQYMGKGIPXNIU-ANGPLYBPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.43, ALogP -0.61, HBA 8, HBD 4, PSA 110.46, QED 0.53
Compound (SMILES): O=C(O)COc1c(Cl)cc(Cl)c2cccnc12
InChIKey: NJYVIGAFFXUJHS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.09, ALogP 3.01, HBA 3, HBD 1, PSA 59.42, QED 0.93
Compound (SMILES): C=CCn1c(S)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIKey: ZXOWZIPIVCJZBG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 4.94, HBA 5, HBD 1, PSA 43.6, QED 0.41
Compound (SMILES): COc1ccccc1CNC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: SUPPQMCVIBMPTE-KRWDZBQOSA-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 353.42, ALogP 1.14, HBA 4, HBD 3, PSA 79.46, QED 0.73