lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N(C)CC2COCCO2)no1
InChIKey: GHIBJXJVGKCLIU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.45, ALogP 2.46, HBA 7, HBD 0, PSA 74.03, QED 0.69
Compound (SMILES): COc1ccccc1-c1nn2c(-c3ccc(C(C)(C)C)cc3)nnc2s1
InChIKey: SLOVBRVGJARESR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 364.47, ALogP 4.83, HBA 6, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): CN(C)N=C(S)Nc1ccc(Cl)cc1
InChIKey: ZYHHQFNYHPRVQG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 229.74, ALogP 2.51, HBA 2, HBD 2, PSA 27.63, QED 0.35
Compound (SMILES): COc1ccc2oc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1
InChIKey: HAPYCPBOHKGGGQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.91, ALogP 5.89, HBA 5, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): COCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1
InChIKey: SCBSGIJTVYKBMG-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 548.39, ALogP 2.94, HBA 9, HBD 0, PSA 108.44, QED 0.34
Compound (SMILES): Cc1ccc(-n2cnn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1
InChIKey: RDRIUZJRBGTMLK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.28, ALogP 2.15, HBA 8, HBD 0, PSA 126.1, QED 0.53
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)cc1
InChIKey: GKGNRAJRZOKCAF-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 439.49, ALogP 2.82, HBA 6, HBD 1, PSA 97.71, QED 0.62
Compound (SMILES): COc1cccc(CN(C(=O)/C=C/c2ccc(Cl)cc2)C2CCS(=O)(=O)C2)c1
InChIKey: LUIGLNAFVSYJOX-JXMROGBWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 419.93, ALogP 3.58, HBA 4, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)n(-c2ccccc2)n1
InChIKey: RVWRXDXXOXHTEZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.27, ALogP 4.89, HBA 4, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): COc1ccc(CCNc2nc3ccccc3n3cnnc23)cc1OC
InChIKey: VMKIZBZYEVFYNL-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 349.39, ALogP 2.95, HBA 7, HBD 1, PSA 73.57, QED 0.58
Compound (SMILES): CC(NC(=O)c1cc2ccccc2o1)c1ccccc1
InChIKey: GGKIXKQBHDVPAG-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 265.31, ALogP 3.92, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): CSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2
InChIKey: JUQOPQSMECMNRL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.43, ALogP 3.13, HBA 5, HBD 0, PSA 49.15, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: VZBSWSPUZNOIAA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.5, ALogP 2.51, HBA 6, HBD 1, PSA 94.17, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)NCC2COc3ccccc3O2)ccc1F
InChIKey: SFJFBMOBMSVQNV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 510.47, ALogP 4.22, HBA 5, HBD 2, PSA 93.73, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)COc2ccccc2C)n1
InChIKey: FBQZIFINKGMUAF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 256.31, ALogP 2.72, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(NCc1csc2ccc(Cl)cc12)Nc1cccc2ccccc12
InChIKey: GUFQXVIXJIRBTP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.87, ALogP 6.03, HBA 2, HBD 2, PSA 41.13, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)O)c1C
InChIKey: DRQOUNYZSAKEJG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.34, ALogP 3.11, HBA 4, HBD 1, PSA 68.53, QED 0.83
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N3N=C(c4ccc(Cl)cc4)CC3c3ccccc3)sc2n1
InChIKey: ZAGLHKLFYIJHAK-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 460.99, ALogP 6.14, HBA 5, HBD 1, PSA 71.58, QED 0.4
Compound (SMILES): CC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccco4)c(=O)c23)CO1
InChIKey: LZPBQQIJFBFTPN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.45, ALogP 3.61, HBA 6, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): CCn1cc(Br)c(C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])n1
InChIKey: QHVIQHMDXQBYST-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 426.3, ALogP 3.32, HBA 6, HBD 2, PSA 102.09, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(CC(=O)Nc3ccccc3SC)CC2)cc1
InChIKey: ITMSURDFRPXGBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.51, ALogP 3.18, HBA 5, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1
InChIKey: ZALNWSPEUAQOKP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.48, ALogP 1.83, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): Cl.Fc1ccccc1N1CCN(C(c2cccs2)c2nnnn2CCc2ccccc2)CC1
InChIKey: HXZXWGIXXOUMLC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.57, ALogP 4.03, HBA 7, HBD 0, PSA 50.08, QED 0.43
Compound (SMILES): O=c1c2cnn(-c3ccc(F)cc3)c2ncn1Cc1ccc(F)cc1
InChIKey: ANNPZHMWOBHMBE-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 338.32, ALogP 2.91, HBA 5, HBD 0, PSA 52.71, QED 0.58
Compound (SMILES): Cc1cc(N2CCCC2)nc(-c2ccccc2O)n1
InChIKey: UJNLERLFOSUZRN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.32, ALogP 2.76, HBA 4, HBD 1, PSA 49.25, QED 0.9
Compound (SMILES): CC(C)c1cc(NC(=O)C(C)(C)C)cc(C(C)C)c1O
InChIKey: KNHGGYIZWSPSCI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.41, ALogP 4.62, HBA 2, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NCCn2cc(SCC(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc32)cc1
InChIKey: UKRDQCGAVOUISY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 547.68, ALogP 4.55, HBA 7, HBD 2, PSA 90.82, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccc(N(C)C)cc3)nc1n2CC(=O)O
InChIKey: XKGKIWQGASPDDP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 450.52, ALogP 3.17, HBA 8, HBD 2, PSA 113.24, QED 0.41
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1
InChIKey: IBHWXBXJGKHJSV-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 384.47, ALogP 2.11, HBA 7, HBD 3, PSA 114.93, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)c2ccco2)[C@]2(C)C[C@H]2C2CCCCC2)cc1
InChIKey: SJUIZIMXCATEHK-LDEFDFMYSA-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 395.5, ALogP 5.14, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: LLTDQJRCIJWYTM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.64, ALogP 4.05, HBA 10, HBD 1, PSA 92.43, QED 0.41
Compound (SMILES): Cc1nc2cnc(N3CCN(C)CC3)nc2n(C2CC2)c1=O
InChIKey: RRKHNGPTPQSKTL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.37, ALogP 0.58, HBA 7, HBD 0, PSA 67.15, QED 0.81
Compound (SMILES): CCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc21
InChIKey: JYOBHKOJFXXOAL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.43, ALogP 1.86, HBA 7, HBD 2, PSA 105.14, QED 0.51
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)cc1OCC
InChIKey: ILFZJEMXWSMZKK-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 469.61, ALogP 3.7, HBA 8, HBD 1, PSA 81.51, QED 0.49
Compound (SMILES): COCCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)c(Cl)c1
InChIKey: BSMZCGPOJHGDLL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.87, ALogP 2.39, HBA 5, HBD 2, PSA 100.63, QED 0.56
Compound (SMILES): O=C(CCSc1ccccc1)OCn1nnc2ccccc2c1=O
InChIKey: SZCHPJXUDXNNOZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.39, ALogP 2.47, HBA 7, HBD 0, PSA 74.08, QED 0.51
Compound (SMILES): CCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1
InChIKey: OJDMYZGKJSNIAY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.32, ALogP 1.52, HBA 6, HBD 0, PSA 75.92, QED 0.48
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: WSESYUXZVKVZCM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 494.57, ALogP 4.77, HBA 7, HBD 1, PSA 88.33, QED 0.31
Compound (SMILES): COc1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1
InChIKey: PSIXJUPVCCEAQP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.44, ALogP 4.98, HBA 5, HBD 1, PSA 47.04, QED 0.55
Compound (SMILES): O=C1C[C@@H]2CCN3C(=O)CCC[C@@H]([C@H]23)[C@H]1Cc1ccccc1
InChIKey: QTFQVSWZLQAFPF-MKSNKDDYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.4, ALogP 2.84, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCCN3CCCCC3C)c2n1
InChIKey: MZEJIRYFUZJFCV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.64, ALogP 5.81, HBA 6, HBD 1, PSA 58.87, QED 0.5
Compound (SMILES): CC1CC1C(=O)OCC(=O)Nc1ccccc1Oc1ccccc1
InChIKey: MFHNFRBOWXFRNX-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 325.36, ALogP 3.62, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCOc1nc(SCCOc2ccc(C)cc2)nc(N(C)C)n1
InChIKey: QBDOUSNIZYEYLC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.45, ALogP 2.82, HBA 7, HBD 0, PSA 60.37, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2c3c(cc(OCC(=O)NC(Cc4ccc(Cl)cc4)C(=O)O)c12)OC(C)(C)CC3
InChIKey: UTJDAYALMCIMIH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.95, ALogP 4.05, HBA 6, HBD 2, PSA 115.07, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: YGJNHOURDAQBHG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 3.01, HBA 7, HBD 1, PSA 91.68, QED 0.67
Compound (SMILES): CCCC[n+]1ccc(-c2nc3c([N+](=O)[O-])cccc3[n-]2)cc1
InChIKey: QXYLNEOZDMNTIJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 296.33, ALogP 2.85, HBA 3, HBD 0, PSA 74.01, QED 0.41
Compound (SMILES): CCC(C)NC(=O)c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1
InChIKey: BLDVMTBJEQVLEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.44, ALogP 3.23, HBA 5, HBD 1, PSA 68.4, QED 0.58
Compound (SMILES): Cc1ccc(-c2nc(CN(C)Cc3cccc4cnccc34)c(C)o2)s1
InChIKey: BMVGUQCREHHWKN-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 363.49, ALogP 5.2, HBA 5, HBD 0, PSA 42.16, QED 0.49
Compound (SMILES): CON(C)c1nc(OCCNC(=O)COc2ccc(Cl)cc2C)nc(N(C)C)n1
InChIKey: JTWKFMAKKVDUKY-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 424.89, ALogP 1.47, HBA 9, HBD 1, PSA 101.94, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCSCC1)CC3
InChIKey: IINKKXJCIUDGKP-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 329.47, ALogP 2.41, HBA 3, HBD 1, PSA 39.34, QED 0.92
Compound (SMILES): CC(C)c1ccc2oc(=O)cc(CN3CCCCC3)c2c1
InChIKey: RLUKXMWBYJBRHH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.39, ALogP 3.9, HBA 3, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): Cn1c(N=Nc2ccc(N3CCOCC3)cc2)[n+](C)c2ccccc21.O=S(=O)([O-])c1ccccc1
InChIKey: KTQLMISJFLNLOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.42, ALogP 3.25, HBA 5, HBD 0, PSA 46, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(F)cc2)o1
InChIKey: QCJWWIBSFZYTQP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.34, ALogP 3.28, HBA 4, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): Cc1cc2oc(C(=O)NCc3ccc4c(c3)OCO4)c(C)c2cc1C
InChIKey: CVVDQLVTGBXMQM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.38, ALogP 4.02, HBA 4, HBD 1, PSA 60.7, QED 0.78
Compound (SMILES): CCc1ccc(Oc2coc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc3c2=O)cc1
InChIKey: VZZSPWTTXPTEDZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.43, ALogP 5.47, HBA 7, HBD 0, PSA 95.95, QED 0.2
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(CSc2nc3ccncc3n2Cc2cccc(F)c2)cc1
InChIKey: UHLYUZRAJFPGJJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.61, ALogP 5.97, HBA 5, HBD 1, PSA 59.81, QED 0.34
Compound (SMILES): O=c1c2ccccc2nc(CN2CCOCC2)n1Cc1nc(-c2ccc[nH]2)cs1
InChIKey: XTKXDJTVQZGEPL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage counterscreen results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT3 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 920 (Primary screen (STAT1, 1X%INH)), 1310 (Counterscreen (STAT3, 3X%INH)), 1263 (Confirmation screen (STAT1, 3X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1396 (Dose Response (STAT3, 3XIC50))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 407.5, ALogP 2.73, HBA 7, HBD 1, PSA 76.04, QED 0.55
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)cc1
InChIKey: DWZRQJHEUIJPPG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.47, ALogP 4.06, HBA 9, HBD 0, PSA 107.85, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c(-c3ccccc3)noc2C)c1
InChIKey: PGYCMMISFBSUHE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.48, ALogP 3.92, HBA 7, HBD 1, PSA 93.9, QED 0.59
Compound (SMILES): CC1CCN(C(=O)CCc2nnc3ccc(NCCCN4CCCC4=O)nn23)CC1
InChIKey: NMMXYZDCDQTKDK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.53, ALogP 1.74, HBA 7, HBD 1, PSA 95.73, QED 0.66
Compound (SMILES): CCCC/C=C/C(NC(=O)c1ccc(C(=O)OC)cc1)c1ccccc1
InChIKey: ICYNHFBKDCOUDJ-FMIVXFBMSA-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 351.45, ALogP 4.69, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): CC(C)n1c(S)nnc1-c1ccccc1F
InChIKey: KBYKWNSBXURKHX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 237.3, ALogP 2.95, HBA 4, HBD 1, PSA 30.71, QED 0.81
Compound (SMILES): CC(C)C(=O)NCCc1nc2ccccc2n1CCc1ccccc1
InChIKey: QIZFDMOFHFYOSD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.45, ALogP 3.59, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): O=C(Nc1ccnc(-c2ccncc2)n1)c1ccccc1Cl
InChIKey: CMUYEURFAKWIFG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.74, ALogP 3.44, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): Cn1c(=O)[nH]c2nnc(-c3ccc(Cl)c(Cl)c3)nc2c1=O
InChIKey: YSWMTYDLIXKWAP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.13, ALogP 1.39, HBA 6, HBD 1, PSA 93.53, QED 0.73
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1
InChIKey: GXQLGINPZALWGA-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 468.67, ALogP 4.05, HBA 5, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c2cccnc12
InChIKey: OMRZEVYJERGSOR-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 411.53, ALogP 3.14, HBA 5, HBD 0, PSA 62.74, QED 0.62
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(NC(C)=O)ccc21
InChIKey: XAXLWFBCWOMDRI-LNVKXUELSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 427.48, ALogP 2.82, HBA 7, HBD 1, PSA 91.15, QED 0.68
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1
InChIKey: CUPIFGLBRUQBSG-CSKARUKUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.28, ALogP 1.64, HBA 6, HBD 1, PSA 118.4, QED 0.26
Compound (SMILES): CCOC(=O)N1CCN(c2c(NCCCN(C)c3ccccc3)c(=O)c2=O)CC1
InChIKey: COOHYBIOPWRTSS-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 400.48, ALogP 1.5, HBA 7, HBD 1, PSA 82.19, QED 0.53
Compound (SMILES): COc1ccc(-c2nnn3c2nc(NCCc2ccc(OC)c(OC)c2)c2ccccc23)cc1
InChIKey: LLKPPCSAJVKVLH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.52, ALogP 4.62, HBA 8, HBD 1, PSA 82.8, QED 0.37
Compound (SMILES): O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCCCCC1
InChIKey: CAGSZCHDRPQVRA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.63, ALogP 4.19, HBA 8, HBD 0, PSA 73.02, QED 0.39
Compound (SMILES): COc1ccccc1-c1cc(N(C)Cc2ccco2)ncn1
InChIKey: MYOCHEYTNYRZMV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): CCn1c(S)nnc1-c1nn(-c2ccc(C)cc2)ccc1=O
InChIKey: DEHRBVPGHLIAFC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.39, ALogP 2.11, HBA 7, HBD 1, PSA 65.6, QED 0.75
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HQIMYJOEFKPMEC-CMDGGOBGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.47, ALogP 2.17, HBA 6, HBD 0, PSA 69.89, QED 0.77
Compound (SMILES): CC(C)Cn1c2c(c(O)c(C(=O)Nc3ccc(F)cc3)c1=O)CCCC2
InChIKey: XZUMKYYQLRCMQN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.41, ALogP 3.48, HBA 4, HBD 2, PSA 71.33, QED 0.88
Compound (SMILES): O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1
InChIKey: FMGFHCCXNIHBRH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 409.89, ALogP 2.41, HBA 5, HBD 1, PSA 89.54, QED 0.64
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: DRFUGWKSRKNZEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.35, ALogP 3.1, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CCCCOc1ccc(C(=O)NCCc2csc(-c3ccc(OC)cc3)n2)cc1
InChIKey: BCNYRQJCBULHRY-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 410.54, ALogP 4.97, HBA 5, HBD 1, PSA 60.45, QED 0.48
Compound (SMILES): CN(C)c1ccc(CNc2ncnc3sccc23)cc1
InChIKey: XQMDGOXBTHVWSK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 284.39, ALogP 3.37, HBA 5, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): O=c1cnc2cnc(N3CCNCC3)nc2n1C1CC1
InChIKey: ZVGCSAQIFPTPAJ-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 272.31, ALogP -0.07, HBA 7, HBD 1, PSA 75.94, QED 0.82
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)s1
InChIKey: GAVFOQXGKJGRHC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.52, ALogP 2.37, HBA 9, HBD 2, PSA 114.27, QED 0.45
Compound (SMILES): CCOCCn1c(COc2ccccc2)nc2ccccc21
InChIKey: KDTWEOKINZTFPX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.37, ALogP 3.65, HBA 4, HBD 0, PSA 36.28, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(NCc2cccs2)cc1
InChIKey: YODRDZNZYORNHB-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 246.34, ALogP 3.32, HBA 3, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2cc(=O)n(C)c3ccccc23)c1
InChIKey: RMBXNRXXZFGTMX-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 396.47, ALogP 3.45, HBA 6, HBD 1, PSA 77.4, QED 0.51
Compound (SMILES): N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIKey: FARMGZOKGMKZCG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.46, ALogP 2.6, HBA 8, HBD 1, PSA 110.43, QED 0.44
Compound (SMILES): CCCOc1ccc(OCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O
InChIKey: SACUENXDHFAEFE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.41, ALogP 3.59, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)N1CCOCC1
InChIKey: USPWFJXZYJSGPH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response screening assay for agonists of the vasopressin 1 receptor (V1R). (Class of assay: confirmatory) [Related pubchem assays: 2435 (Primary screen (OXTR agonists in singlicate)), 434964 (Confirmation screen (V1R agonists in triplicate)), 434969 (Counterscreen (OXTR agonists in triplicate)), 2797 (Counterscreen (V1R agonists in singlicate))]
Measurement: EC50 = 4675 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.44, ALogP 3.18, HBA 5, HBD 2, PSA 96.74, QED 0.59
Compound (SMILES): CC1=CC(=O)C=C(C)C1=NOC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: CFPDHOQNLVULIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.27, ALogP 2.58, HBA 6, HBD 0, PSA 98.87, QED 0.37
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(F)c3)nc3cncnc32)c1
InChIKey: BHQYLDYTFJKICA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.36, ALogP 3.05, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): CCCCc1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIKey: XKVXTJSSLWRHAP-NRFANRHFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 522.69, ALogP 3.94, HBA 8, HBD 1, PSA 118.89, QED 0.46
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: QJXZGOQGVWTIDD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.37, ALogP 2.54, HBA 6, HBD 0, PSA 78.26, QED 0.52
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnnn3C3CCCCC3)n2)cc1
InChIKey: ARRWVANWYKVRSD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.46, ALogP 3.83, HBA 8, HBD 0, PSA 82.52, QED 0.64