lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2nc(NC(=O)C(CCSC)NS(=O)(=O)c3cccs3)sc2c1
InChIKey: KPBWPXVBDFIAQF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.65, ALogP 3.8, HBA 8, HBD 2, PSA 97.39, QED 0.47
Compound (SMILES): Sc1nnc(-c2ccc3ccccc3n2)n1-c1cc(Cl)cc(Cl)c1
InChIKey: FEVQYSDSPSYMMY-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 373.27, ALogP 5.08, HBA 5, HBD 1, PSA 43.6, QED 0.5
Compound (SMILES): CCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21
InChIKey: DHCIIFPSYBOIMY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.39, ALogP 3.92, HBA 5, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): CCOc1cc2[nH]c(=S)n(C(C)C)c(=O)c2cc1OCC
InChIKey: YIAJGPRSCFIPCF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.4, ALogP 3.44, HBA 5, HBD 1, PSA 56.25, QED 0.86
Compound (SMILES): O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)N1CCN(c2ccccc2)CC1
InChIKey: LMYPKWMJCDIHFF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.67, ALogP 3.29, HBA 8, HBD 0, PSA 68.7, QED 0.58
Compound (SMILES): COc1ccc(-c2noc(CSc3nc(N)c(-c4ccccc4)c(O)n3)n2)cc1OC
InChIKey: DPULKEALEJMMGT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.48, ALogP 3.79, HBA 10, HBD 2, PSA 129.41, QED 0.33
Compound (SMILES): N#C/C(C(=O)c1ccccc1)=C1/SC=C(N)N1c1ccccc1
InChIKey: ZRUIYWJMXMUVPB-SDXDJHTJSA-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 319.39, ALogP 3.62, HBA 5, HBD 1, PSA 70.12, QED 0.53
Compound (SMILES): COc1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: ASSBOXTXDUWGHK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 405.55, ALogP 2.71, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(C(C)C)n3)c(OC)n2)cc1
InChIKey: VIWMNBHJMMKRDC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 3.94, HBA 6, HBD 0, PSA 70.27, QED 0.71
Compound (SMILES): COc1ccc(C2=CC(c3ccc(Cl)cc3)n3cnnc3N2)cc1OC
InChIKey: XKIPTISEZUPGTF-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 368.82, ALogP 4, HBA 6, HBD 1, PSA 61.2, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CC3CCCO3)c2=N)cc1
InChIKey: LOXHMZDDOZZIAS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 464.55, ALogP 2.76, HBA 8, HBD 1, PSA 106.52, QED 0.47
Compound (SMILES): COc1ccc(Cn2c(S)nc3ccccc32)cc1
InChIKey: NEXWZJQHECVSJG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 3.38, HBA 4, HBD 1, PSA 27.05, QED 0.74
Compound (SMILES): Cc1ccc(Sc2ncccc2COC(=O)NC(C)C)cc1
InChIKey: PWIDPJJMQWDBSC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.43, ALogP 4.18, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): CCc1ccc(C2NC(S)=NC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: MMNLRJOCXWKDOZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.45, ALogP 3.82, HBA 3, HBD 2, PSA 41.46, QED 0.81
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccnc3Cl)ccc2N2CCCC2)cc1
InChIKey: WUDIJYNDIQUQAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.98, ALogP 4.4, HBA 6, HBD 2, PSA 100.63, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1
InChIKey: VPYWJKNNDWQMBL-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 369.51, ALogP 2.33, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): Cc1nnc(SCCn2c(N3CCCC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)s1
InChIKey: VXJNXUCRGATLNC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.58, ALogP 1.62, HBA 11, HBD 0, PSA 90.84, QED 0.56
Compound (SMILES): Cc1ccc(-n2ncc3c(NNC(=O)c4cccs4)ncnc32)cc1
InChIKey: CICMKCNAKVUYEZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.41, ALogP 2.94, HBA 7, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): COc1ccc(CNC(=O)NC2CCCCC2)cc1
InChIKey: VTECDOINERAXHW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.35, ALogP 2.83, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CCc1ccc2c(CN(CC)Cc3nc(O)c4ccccc4n3)cc(=O)oc2c1
InChIKey: LPMOVEQFFMZXEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.46, ALogP 4.03, HBA 6, HBD 1, PSA 79.46, QED 0.5
Compound (SMILES): C=CCn1c(-c2ccc(N)cc2)nc2ccccc21
InChIKey: MTCODPVHMGBXRD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.32, ALogP 3.47, HBA 3, HBD 1, PSA 43.84, QED 0.57
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cccnc1
InChIKey: SLUCLDMBSGIFHY-LFIBNONCSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 462.39, ALogP 4.46, HBA 5, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cc(C(=O)c2ccc(F)cc2C(F)(F)F)c[nH]1
InChIKey: LLBGJYALKJLUBD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 328.27, ALogP 3.11, HBA 2, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): COc1ccc(-n2c(SCC#N)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: QKBGFQMYBQWEDL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.6, ALogP 4.67, HBA 8, HBD 1, PSA 109.9, QED 0.36
Compound (SMILES): CCN1C=C/C(=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])c2ccccc21
InChIKey: CEWATWAPTVGKAJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.56, ALogP 4.02, HBA 5, HBD 0, PSA 64.32, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)CNC(=O)c2ccc(C)cc2)c1
InChIKey: XRJPKMPRLKPPJI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.34, ALogP 2.37, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1
InChIKey: HMNVBBZRQSHGFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.56, ALogP 4.82, HBA 5, HBD 3, PSA 127.36, QED 0.2
Compound (SMILES): CCCOc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1
InChIKey: FRYXMRQELJQGCF-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 467.98, ALogP 5.51, HBA 4, HBD 3, PSA 79.46, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: OMFQRRJXJKPJMW-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 390.46, ALogP 2.38, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)CSCC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: SIHQRVRDBXQBKB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.55, ALogP 4.83, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: HQNDQGGVWZNHNZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.46, ALogP 2.52, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1cccs1
InChIKey: PAFWWDCVAZBLNI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.47, ALogP 5.01, HBA 6, HBD 1, PSA 68.02, QED 0.31
Compound (SMILES): Cc1sc(-c2ccccn2)nc1OC(=O)c1cccc(Cl)c1Cl
InChIKey: FCUUXCAIRJWAPL-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 365.24, ALogP 5.04, HBA 5, HBD 0, PSA 52.08, QED 0.61
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3ccccc3)sc2c1
InChIKey: HTEACBRWSCGDSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.46, ALogP 4.43, HBA 5, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): CCCS(=O)(=O)NCCc1cc2ccc(OC)cc2nc1O
InChIKey: ATNGFGXEMYGIKS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.4, ALogP 1.82, HBA 5, HBD 2, PSA 88.52, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)CC(=O)N2)cc1
InChIKey: WTWAJSYEEKGNOI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 367.43, ALogP 3.3, HBA 5, HBD 2, PSA 95.13, QED 0.85
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc(C(N)Cc4ccc(O)cc4)nn3)CC2)n1.Cl
InChIKey: HKTHXUXJIAIBAT-LJPAVBQTSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 751.85, ALogP 0.1, HBA 17, HBD 4, PSA 228.67, QED 0.08
Compound (SMILES): CCCCC(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIKey: UIPBZRVOVSJDGK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.38, ALogP 3.34, HBA 5, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: VLJQOOFPRXCDBD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.43, ALogP 3.46, HBA 5, HBD 3, PSA 113.37, QED 0.4
Compound (SMILES): O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1ncc(Cl)cc1Cl
InChIKey: YXXNFCGRSHFWBO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.31, ALogP 4.5, HBA 6, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NCc2ccco2)n1-c1ccc(F)cc1
InChIKey: FABUWJDETXQROB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.49, ALogP 3.34, HBA 7, HBD 1, PSA 77.88, QED 0.44
Compound (SMILES): CC(C)c1ccc(C(CC(=O)c2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: RFBJKGPGFZFFEW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.81, ALogP 4.9, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2)c(O)c2ccccc21
InChIKey: RYGPUGWQHYLIBO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.27, ALogP 3.18, HBA 4, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): COc1nc(Nc2cccc(C)c2)nc(N2CCCCC2)n1
InChIKey: CNQIVIZEBHUGMV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 2.92, HBA 6, HBD 1, PSA 63.17, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)CCCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: HIGYDUXQTVUFOF-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 298.34, ALogP 3.86, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CCCSc1nsc(N)n1
InChIKey: NPUZLPUABDSQRR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 175.28, ALogP 1.62, HBA 5, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): O=C1NCCCC2c3c(cc(Br)c(O)c3Br)OC12N1CCOCC1
InChIKey: BGQRLZNCFLCUPZ-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 462.14, ALogP 2.33, HBA 5, HBD 2, PSA 71.03, QED 0.67
Compound (SMILES): Cc1nn2c(O)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: GFHJPOCHGABNOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.32, ALogP 2.9, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2SCc2cccc(C(F)(F)F)c2)cc1
InChIKey: YXNLKILMFJWHGA-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ]
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.48, ALogP 6.62, HBA 3, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): CC1CCc2nn(CC(=O)NCCN3CCCCC3C)cc2C1
InChIKey: NXDWOZOSVJJQCF-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. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.47, ALogP 2, HBA 4, HBD 1, PSA 50.16, QED 0.9
Compound (SMILES): CC1CN(C(=S)SCC(=O)c2ccc(Cl)cc2)CC(C)O1
InChIKey: ZADGZKVBRMTULA-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 343.9, ALogP 3.65, HBA 4, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1
InChIKey: SPICRFWJLUCKJT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1
InChIKey: JACFQTMRYXXVCX-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 397.91, ALogP 4.22, HBA 4, HBD 2, PSA 61.38, QED 0.68
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(C(F)(F)F)cc1
InChIKey: UTNLDPQWWKQSMY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.27, ALogP 2.54, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1nc(-c2ccccc2)cs1
InChIKey: KEJYCNAYHHATKZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.46, ALogP 4.68, HBA 6, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): O=c1c(Cl)c(NCCO)cnn1-c1cccc(Cl)c1
InChIKey: ZGIUTBRFBQRNEN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.15, ALogP 1.94, HBA 5, HBD 2, PSA 67.15, QED 0.91
Compound (SMILES): CCSc1nc2sc3c(c2c2[n+]1CC(CBr)O2)CCCC3.[Br-]
InChIKey: ILBIKKHDKFYYNJ-UHFFFAOYSA-M
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 386.36, ALogP 3.73, HBA 4, HBD 0, PSA 26, QED 0.35
Compound (SMILES): CC1CCC2(CC1)Nc1ccccc1C(=O)N2c1ccccc1
InChIKey: SLORYUOBEXZZJA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.41, ALogP 4.67, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cn1c(CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)nc(=O)c2ccccc21
InChIKey: IANRHYVCMVJKJP-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 457.49, ALogP 3.84, HBA 7, HBD 1, PSA 99.52, QED 0.4
Compound (SMILES): COC(=O)c1c(NC(C)=O)sc2c1CCCC2
InChIKey: IAFHDBSDVMOFOL-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 253.32, ALogP 2.37, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(CC)CC1
InChIKey: LESCIQXAQACJGP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.53, ALogP 3.5, HBA 7, HBD 0, PSA 82.35, QED 0.46
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)OCC(=O)c1ccc(F)cc1
InChIKey: QHLFRZCKBKHUCS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.31, ALogP 1.98, HBA 6, HBD 0, PSA 72.91, QED 0.47
Compound (SMILES): O=C(NNc1nc2ccccc2s1)c1ccccc1F
InChIKey: WYKZCVMXQPOSQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.32, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(COc1ccccc1/C=C\c1nc(O)nc(O)c1[N+](=O)[O-])Nc1ccccc1
InChIKey: WZPAIXBGNXLFOX-KHPPLWFESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.37, ALogP 2.98, HBA 8, HBD 3, PSA 147.71, QED 0.4
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1Cl)NCc1ccc(F)cc1
InChIKey: SGZACNOFXPKBRB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.82, ALogP 2.96, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): Cc1ccccc1OCCCC(=O)Nc1nccs1
InChIKey: XTXYYQYHFCKNDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.36, ALogP 3.25, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CCOC(=O)c1c(CN2CCCCC2)oc2ccc(O)cc12.Cl
InChIKey: JUJANCYNMBONLM-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.36, ALogP 3.3, HBA 5, HBD 1, PSA 62.91, QED 0.88
Compound (SMILES): COc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIKey: DXYHCXGLMOJNDC-KPKJPENVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.39, ALogP 3.22, HBA 3, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(N2CCCCC2)CC1
InChIKey: OXSJZCABCYZGKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.3, ALogP 4.48, HBA 2, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCCC(C)c1nnc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)s1
InChIKey: LDYITONRRFMQLP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.41, ALogP 3.39, HBA 8, HBD 1, PSA 124.32, QED 0.44
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2Cc2ccco2)n1
InChIKey: OCGLFPLWTSKNRO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 468.56, ALogP 4.82, HBA 10, HBD 0, PSA 112.77, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2O)cc1
InChIKey: VJFIOTMTSRVFGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.34, ALogP 1.32, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(Cc2ccccc2)n1
InChIKey: CCQWAEUWUYUTKI-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 450.89, ALogP 5.66, HBA 4, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): Cn1c(O)nc2cc(Cl)cnc21
InChIKey: UBIAVKDDKVKPDS-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 27026 nM (pChEMBL 4.570000171661377)
Descriptors: MW 183.6, ALogP 1.33, HBA 4, HBD 1, PSA 50.94, QED 0.67
Compound (SMILES): O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc2c(c1)OCCO2.[Br-]
InChIKey: PESDJPYPKXKIDP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.43, ALogP 2.56, HBA 4, HBD 1, PSA 68.51, QED 0.52
Compound (SMILES): CCC(=O)/C=C1/Sc2ccccc2N1CC
InChIKey: TZGSCXHSZFIZQP-UKTHLTGXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.34, ALogP 3.44, HBA 3, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N2CCCc3ccccc32)no1
InChIKey: XMQPFCBZRMVGED-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 334.38, ALogP 3.94, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1
InChIKey: PZZCJRJJXSTZGV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 327.34, ALogP 2.72, HBA 4, HBD 2, PSA 101.34, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)CCN1CCCc2ccccc21)C(C)(C)C
InChIKey: VDWGQYMBLKWTQX-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 373.54, ALogP 3.37, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCC3
InChIKey: XMBQSPVJSOOUBI-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 299.37, ALogP 2.89, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIKey: BFVIBMGKIIFIGN-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 310.4, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccc(C2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: RFFCRMYNEHOUMX-CMDGGOBGSA-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 438.48, ALogP 2.6, HBA 7, HBD 1, PSA 92.45, QED 0.63
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)sc2c1
InChIKey: XMIIPLLMECJKOD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.61, ALogP 3.65, HBA 8, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2C12OCC1(CO2)COC2(OC1)C(=O)Nc1ccccc12
InChIKey: BTXRSHKJNDFHGA-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: Inhibition of mouse Wnt3A signaling in human HEK293 cells after 1 day by super top flash luciferase reporter gene assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 394.38, ALogP 1.68, HBA 6, HBD 2, PSA 95.12, QED 0.71
Compound (SMILES): Cc1ccccc1CSc1nsc(N)n1
InChIKey: NKTFYVOUPMNLNC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 237.35, ALogP 2.72, HBA 5, HBD 1, PSA 51.8, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(O)n1
InChIKey: QVFWPGJSZRZLAM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.22, ALogP 2.98, HBA 3, HBD 1, PSA 56.91, QED 0.76
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1C(C)C
InChIKey: TVUIUIDGJVCFFG-VCHYOVAHSA-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 355.41, ALogP 3.92, HBA 3, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): O=C(c1cc(-c2cccc(O)c2)on1)N1CCOCC1
InChIKey: URNBEXARQZDFKS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.28, ALogP 1.52, HBA 5, HBD 1, PSA 75.8, QED 0.9
Compound (SMILES): COC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F
InChIKey: CUJAEOZHRRBGHS-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 481.28, ALogP 4.04, HBA 5, HBD 3, PSA 87.66, QED 0.45
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N2CC(CCl)OC2=N)n1
InChIKey: PAVUDQKUDGDKGP-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 299.77, ALogP 0.38, HBA 7, HBD 1, PSA 81.47, QED 0.81
Compound (SMILES): O=C(NCc1ccccc1)C1COc2ccccc2O1
InChIKey: LENGHKOBRKERHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.3, ALogP 2.14, HBA 3, HBD 1, PSA 47.56, QED 0.93