lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(Cn2nnc3c(O)nc(C4CCCN(S(=O)(=O)c5cccc(Cl)c5)C4)nc32)cc1
InChIKey: VCHWHWUAELGUDH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 543.01, ALogP 2.98, HBA 10, HBD 1, PSA 140.4, QED 0.36
Compound (SMILES): CC1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1
InChIKey: DTLAOWGXMWZBTP-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 303.79, ALogP 4.47, HBA 2, HBD 0, PSA 33.45, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(OCc2ccccc2)cc1
InChIKey: HASKTIZUEZIIID-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 440.91, ALogP 4.74, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): CN(C)C(S)=Nc1ccc(Br)cc1Cl
InChIKey: JZQISLKQNINZJN-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 293.62, ALogP 3.58, HBA 1, HBD 1, PSA 15.6, QED 0.48
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)NC1CCCCCCC1
InChIKey: MAODCPWPFMHRSM-BUHFOSPRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 24662 nM (pChEMBL 4.610000133514404)
Descriptors: MW 293.43, ALogP 3.69, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1CNn1cnnc1S
InChIKey: AGBWNXKUBMKZSW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.71, ALogP 2.1, HBA 5, HBD 2, PSA 42.74, QED 0.83
Compound (SMILES): CCCC(C)C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: RWVDXCQFPYWMPK-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 249.31, ALogP 2.83, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: JZIGHFPBSMTISM-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 324.33, ALogP 3.4, HBA 5, HBD 0, PSA 65.74, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(C=C(C(C)=O)C(C)=O)cc1
InChIKey: XXZADLFGGTXTKD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.28, ALogP 2.21, HBA 3, HBD 1, PSA 63.24, QED 0.5
Compound (SMILES): CCC(=O)NC(c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12
InChIKey: WIIVTVUNBAATAJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.45, ALogP 4.23, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): Cc1cccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1
InChIKey: MYHMNMCNLRAFQV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 427.93, ALogP 4.72, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: BQZUFIHXKCQHOK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.93, ALogP 4.25, HBA 5, HBD 3, PSA 127.36, QED 0.3
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCc2nc3ccccc3s2)s1
InChIKey: RNEFBTWCZGFQEW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.56, ALogP 5.8, HBA 7, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): CC(C)OCCCNC(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: NNNDGXJQBMEKOL-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 2.35, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCCc1ccccc1
InChIKey: HCGLTECIDHPCKI-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.53, ALogP 2.08, HBA 5, HBD 2, PSA 108.72, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccccc1
InChIKey: VFNGPRGMGIVBCB-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 296.36, ALogP 2.33, HBA 3, HBD 3, PSA 65.52, QED 0.59
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: GIBDYKQSXREUKW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.45, ALogP 1.82, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2ccccc2c1
InChIKey: QZWSNIKNODRGIM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCOC(=O)CSc1nc2ccc(N)cc2s1
InChIKey: UTKWGIMCGGXPMY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.36, ALogP 2.53, HBA 6, HBD 1, PSA 65.21, QED 0.52
Compound (SMILES): Cc1no[n+]([O-])c1COc1cccc(/C=C2\N=C(c3ccccc3)OC2=O)c1
InChIKey: KZZAASIXNBZYLY-BOPFTXTBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.36, ALogP 2.54, HBA 7, HBD 0, PSA 100.86, QED 0.38
Compound (SMILES): Cc1cc(SCNC(=O)c2ccccc2)ncn1
InChIKey: RSJIWZOLNCBJPB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.33, ALogP 2.26, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)Nc1cccc(C(=O)c2cccc(NC(=O)C(C)(C)C)c2)c1
InChIKey: GXQOHDPBBIYZOX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.49, ALogP 4.89, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-RDTXWAMCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=C(CSc1nncn1-c1cccnc1)Nc1cccc(C(F)(F)F)c1
InChIKey: DEALVFLKLVCLGX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.37, ALogP 3.41, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): COc1cccc(Cc2nc(N)nn2-c2ccccc2)c1
InChIKey: PJRPJSIJURRHBC-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 280.33, ALogP 2.45, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: CLKZWXHKFXZIMA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 272.26, ALogP 2.31, HBA 4, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): CC1=NNC(=O)C1Oc1ccccc1
InChIKey: UDHDHGOVCKERAW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 190.2, ALogP 0.94, HBA 3, HBD 1, PSA 50.69, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: QFXRVCJBDSSNKJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.33, ALogP 2.84, HBA 5, HBD 1, PSA 88.37, QED 0.69
Compound (SMILES): COc1cccc(Cn2c(=O)sc3ccccc3c2=O)c1
InChIKey: GNXLITJOEDQHEX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.35, ALogP 2.48, HBA 5, HBD 0, PSA 48.3, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc2n[nH]c(-c3ccccc3)c12
InChIKey: MIPIAWJAHCZNAO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.33, ALogP 5.01, HBA 3, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CC(CCc1ccccc1)NC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O
InChIKey: PXWHHLZZEZVMON-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.57, ALogP 4.54, HBA 5, HBD 1, PSA 68.92, QED 0.37
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: DEBGUCCAMVHVME-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 259.3, ALogP 1.16, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1cc(C(=O)Nc2nnc(-c3sccc3C)s2)cc(OC)c1OC
InChIKey: CEZVEQQXQOXVFD-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 391.47, ALogP 3.85, HBA 8, HBD 1, PSA 82.57, QED 0.69
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1
InChIKey: WESUFWMOOHOFTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.46, ALogP 2.8, HBA 5, HBD 1, PSA 88.85, QED 0.63
Compound (SMILES): O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccco1
InChIKey: JSMBFXTWRMGDCA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 464.52, ALogP 4.72, HBA 7, HBD 0, PSA 89.18, QED 0.31
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2ccccn2)c1C
InChIKey: FFWNUSOXFFMUCC-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 482.54, ALogP 2.11, HBA 8, HBD 2, PSA 125.06, QED 0.43
Compound (SMILES): CCc1nn(CC(=O)N2CCCCC2)c(=O)c2cc3sc(C)cc3n12
InChIKey: HJPDPENELHDZMV-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.47, ALogP 2.59, HBA 6, HBD 0, PSA 59.61, QED 0.72
Compound (SMILES): CCCn1c2ccc(C)cc2c2nnc(SCCN3CCCCC3)nc21
InChIKey: OXRXWSVQXZNEED-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.54, ALogP 4.28, HBA 6, HBD 0, PSA 46.84, QED 0.61
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(CCl)n2)c1
InChIKey: RRFIGUHVIZZXQT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.71, ALogP 2.24, HBA 5, HBD 2, PSA 76.72, QED 0.82
Compound (SMILES): COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C2CC2)cs1)C(F)(F)F
InChIKey: GTNAADLPOIZJDC-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 389.36, ALogP 2.89, HBA 7, HBD 2, PSA 93.46, QED 0.58
Compound (SMILES): O=C(OCc1ccccc1F)c1cnc(Cl)c(Cl)c1
InChIKey: ROHGXZDBIQHFJA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.12, ALogP 3.88, HBA 3, HBD 0, PSA 39.19, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(OCc3cc(=O)n4c(C)csc4n3)c2)c1
InChIKey: HPBCHIKSNBKGBT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.48, ALogP 4.2, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: BFPQZJBFQHUKLG-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 464.81, ALogP 6.98, HBA 4, HBD 1, PSA 46.92, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: PVNWYYSWHZVDMR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 499.59, ALogP 2.51, HBA 8, HBD 1, PSA 113.96, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)cc1OC
InChIKey: DDWGQWZVTMESHH-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 389.81, ALogP 3.99, HBA 5, HBD 1, PSA 65.38, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cn1
InChIKey: SBWHIHLNBYWVTN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.42, ALogP 3.46, HBA 4, HBD 1, PSA 68.29, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: IBIFWURDGNEUJG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.72, ALogP 4.19, HBA 5, HBD 2, PSA 80.09, QED 0.46
Compound (SMILES): Cc1cc(C)c(/C=C(\C#N)C(N)=S)c(C)c1
InChIKey: FOFHDVCNGKWQHE-IZZDOVSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 230.34, ALogP 2.8, HBA 2, HBD 1, PSA 49.81, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCCC(C)C)n2)cc1
InChIKey: BJKFZYNXSAFEJW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.4, ALogP 2.38, HBA 4, HBD 1, PSA 63.99, QED 0.89
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: QETWPTJKVPOPLN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.48, ALogP 0.93, HBA 5, HBD 1, PSA 92.78, QED 0.8
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(CN2C(=O)c3cccnc3C2=O)ccc1OC
InChIKey: KAEHQYRHFGGQHL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.5, ALogP 3.1, HBA 6, HBD 0, PSA 96.88, QED 0.51
Compound (SMILES): CC(C)(O)C#Cc1ccccc1C(=O)NC(CC(N)=O)C(=O)O
InChIKey: UCTVHXMLHZLBKB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.33, ALogP -0.13, HBA 4, HBD 4, PSA 129.72, QED 0.56
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCCN3CCc4ccccc4C3)ccc21
InChIKey: GHDUBLODHOYZLN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.46, ALogP 1.47, HBA 6, HBD 1, PSA 84.55, QED 0.72
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCC(=O)N1CCOc2ccccc21
InChIKey: LMESBURHCDLEQB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.39, ALogP 2.62, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1
InChIKey: KVONMBZNAVITRK-LBNVMWSVSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 526.61, ALogP 5.45, HBA 4, HBD 1, PSA 67.87, QED 0.43
Compound (SMILES): CCC(Oc1ccc(C)c(C)c1)C(=O)N1CCCN(C)CC1
InChIKey: SFPQSSSTQGCBGA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.43, ALogP 2.62, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCCC1(C(=O)O)NC(c2ccc(OC)cc2O)C2C(=O)N(c3ccc(OC)cc3)C(=O)C21
InChIKey: RLSPUGROUIKIDX-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 454.48, ALogP 2.48, HBA 7, HBD 3, PSA 125.4, QED 0.55
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C)CC2)c1
InChIKey: NWIWWLHFFHSQCB-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 301.43, ALogP 2.91, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCc2ccco2)c1
InChIKey: GARUWPHCEOPOGH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 258.28, ALogP 2.8, HBA 3, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CC(C)CC2
InChIKey: DRIVUZOCVWJTKJ-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 403.5, ALogP 3.51, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): Cl.N=C(N)c1ccccc1.O
InChIKey: BQVJCMMLDJPBFZ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Competitive inhibition of esterase activity of human activated C1s subunit of first complement component assessed as decrease in p-nitrophenol production using N-Z-L-Lys-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): Cl.Cn1nnc(C(O)CNCc2ccc(Cl)cc2)n1
InChIKey: MDGSMWHTQQCNNW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 267.72, ALogP 0.69, HBA 6, HBD 2, PSA 75.86, QED 0.83
Compound (SMILES): CCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIKey: NIMLCWPOYKADKJ-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 478.53, ALogP 3.49, HBA 8, HBD 2, PSA 123.33, QED 0.49
Compound (SMILES): COc1ccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)cc1
InChIKey: FYDPMNCMLXQBRT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 442.34, ALogP 4.3, HBA 6, HBD 1, PSA 68.45, QED 0.65
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCOCC1
InChIKey: WANDXXHDRIBGLY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.23, ALogP 3.65, HBA 5, HBD 0, PSA 59.73, QED 0.59
Compound (SMILES): CCOC(=O)c1c(N=C(S)NC)sc2c1CCCC2
InChIKey: PYUUHNXQIWPYLX-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 298.43, ALogP 2.94, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): COc1ccccc1OCCNC(=O)Nc1cc(F)c(F)cc1Cl
InChIKey: ONLKRIGQBSZWSR-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 356.76, ALogP 3.83, HBA 3, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCC5(CC4)OCCO5)ncnc32)c(C)c1
InChIKey: HPTRUWZXDVSBEE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.44, ALogP 2.78, HBA 7, HBD 0, PSA 65.3, QED 0.7
Compound (SMILES): CCc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIKey: WMUDFPAGXJKHJO-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 331.35, ALogP 2.17, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): Cc1ccc(OCC(O)Cn2c(=N)n(CCN3CCOCC3)c3ccccc32)cc1.Cl
InChIKey: CNLYVEGLFHDVNM-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 410.52, ALogP 2, HBA 7, HBD 2, PSA 75.64, QED 0.6
Compound (SMILES): CN=C(S)NNC(=O)Cc1ccc(O)cc1
InChIKey: YBSZTRGZOFGVRW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 239.3, ALogP 0.47, HBA 3, HBD 4, PSA 73.72, QED 0.26
Compound (SMILES): CCSc1ccccc1C(=O)Nc1nncs1
InChIKey: NWLIAQQWXIUFIE-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 265.36, ALogP 2.9, HBA 5, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc(Br)c3ccccc23)cn1
InChIKey: YUYJSGJEULUJRL-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 = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 351.23, ALogP 3.34, HBA 4, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)N2CCOCC2)cc1
InChIKey: OAQIOESKHIUIDC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 540.6, ALogP 3.21, HBA 8, HBD 2, PSA 140.11, QED 0.3
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: MYKLRRWPGUZPPS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 447.49, ALogP 1.84, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2)C1
InChIKey: XXYZYPSNTPUJTK-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 394.49, ALogP 1.92, HBA 5, HBD 1, PSA 106.77, QED 0.77
Compound (SMILES): CCSCC1COC(c2cccn2Cc2ccc(C)cc2)=N1
InChIKey: DCSURIAVXWVBER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.45, ALogP 3.74, HBA 4, HBD 0, PSA 26.52, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)n1
InChIKey: OEJDIEJSZRHTNR-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 336.39, ALogP 4.03, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccc(C)cc3)o2)c2ccc(C)cc21
InChIKey: KMMTWJGUORRPNA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.55, ALogP 5.67, HBA 5, HBD 0, PSA 59.23, QED 0.51
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cc2onc(-c3ccccc3Cl)c2c1=O
InChIKey: JIFSLALFPIEDDV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.77, ALogP 4.65, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): CC(=O)N1CCn2c3c(c(=O)c4cc(C)ccc42)CCC31
InChIKey: FMXVYDSBPBRKBI-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.34, ALogP 2.16, HBA 3, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): Fc1ccccc1Nc1nnc(S)s1
InChIKey: YLDUFJAYNMXNSY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 227.29, ALogP 2.71, HBA 5, HBD 2, PSA 37.81, QED 0.77
Compound (SMILES): O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIKey: VRGNHUTUPGOLFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.55, ALogP 2.27, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NCc3ccc(OC)c(OC)c3OC)c2C(=O)Nc2ccc(OC)cc2OC)C1
InChIKey: XKKVXJMETZIVRR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 585.68, ALogP 5.17, HBA 10, HBD 2, PSA 116.82, QED 0.31
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)Nc1ccccc1F
InChIKey: FKVSNTHGVXNLGE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.52, ALogP 5.22, HBA 4, HBD 2, PSA 63.13, QED 0.34
Compound (SMILES): CC(=O)NC(c1ccco1)c1cc(Cl)c2ccccc2c1O
InChIKey: PAJZAWFXCBROPE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 315.76, ALogP 4.02, HBA 3, HBD 2, PSA 62.47, QED 0.77
Compound (SMILES): Cc1ccc(Sc2c(C#N)c(-c3ccccc3)nn2C)cc1
InChIKey: WHFZLUKOOQAAMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.41, ALogP 4.42, HBA 4, HBD 0, PSA 41.61, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)cc1
InChIKey: LXYBVRZTHQQCSN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.54, ALogP 4.25, HBA 6, HBD 3, PSA 121.8, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)c1OC
InChIKey: JQAIUXYVUZKHKU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 473.57, ALogP 4.94, HBA 4, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): Cc1nc2n(n1)C(O)c1cc([N+](=O)[O-])ccc1S2
InChIKey: PFLLBKLYBNWSSC-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 264.27, ALogP 1.5, HBA 7, HBD 1, PSA 94.08, QED 0.62