lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIKey: KWINTSXXZBZYMS-GRWWMUSUSA-M
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 401.04, ALogP 7.28, HBA 1, HBD 0, PSA 0, QED 0.28
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: DXXSUSCZSVCFHF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 421.49, ALogP 3.6, HBA 5, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)COC2=O
InChIKey: SVESEMFYBGISTR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.24, ALogP 2.1, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CN(N)c1nc2ccccc2nc1C(F)(F)F
InChIKey: BVGWSFBOTNFVMR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 242.2, ALogP 1.96, HBA 4, HBD 1, PSA 55.04, QED 0.61
Compound (SMILES): Cc1nc2nc(C)c(NS(=O)(=O)c3cccs3)c(O)n2n1
InChIKey: CAIFZKIHLAUCEG-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 325.38, ALogP 1.31, HBA 8, HBD 2, PSA 109.48, QED 0.75
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)/C=C/c1ccccc1
InChIKey: JRYXXSNVAJXIRL-MDWZMJQESA-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 381.86, ALogP 4.84, HBA 4, HBD 0, PSA 59.23, QED 0.57
Compound (SMILES): COc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIKey: YOTOZCOBUCJFPA-ZHACJKMWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 287.75, ALogP 4.16, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): CCOC(=O)NC1(NCC(C)C)Oc2ccccc2O1
InChIKey: ACWMABGTSUPEQB-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 280.32, ALogP 2.06, HBA 5, HBD 2, PSA 68.82, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCc2[nH]c3ccccc3c2C1
InChIKey: WALNSSCBFZGRAA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2316.98 nM (pChEMBL 5.630000114440918)
Descriptors: MW 325.8, ALogP 4.41, HBA 1, HBD 2, PSA 48.13, QED 0.68
Compound (SMILES): O=C(Cc1cccc2ccccc12)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIKey: SZQPESSSZJFZNG-RXVVDRJESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.44, ALogP 3.54, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc(-c2ccc(F)cc2)cs1
InChIKey: DYGLRIZMSKMDGS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.45, ALogP 3.96, HBA 4, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(-c2nnc3oc(O)cc(C)c2-3)cc1
InChIKey: CIVRSPQZUVONFJ-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 256.26, ALogP 2.86, HBA 5, HBD 1, PSA 68.38, QED 0.76
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cccc(OC(F)F)c1
InChIKey: AKOWRXWRQSOQSE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.37, ALogP 3.99, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ncc(Cl)cc1Cl
InChIKey: IISKTIKIJNNERF-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 506.37, ALogP 3.94, HBA 6, HBD 1, PSA 105.67, QED 0.51
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Br)s1
InChIKey: BBLJXHPQUXMDFA-AATRIKPKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.16, ALogP 2.77, HBA 3, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C(COc1ccccc1)NCCSCc1ccco1
InChIKey: QULWCMVQWPZWLT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.37, ALogP 2.71, HBA 4, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1
InChIKey: JCZPTOPPTOWQOQ-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 346.77, ALogP 2.61, HBA 5, HBD 0, PSA 79.58, QED 0.63
Compound (SMILES): O=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1cccc(Br)c1
InChIKey: RXVFDTUMGMCGSZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.38, ALogP 4.83, HBA 3, HBD 1, PSA 66.48, QED 0.41
Compound (SMILES): O=C(NNC(=S)NC1CC2C=CC1C2)c1ccncc1
InChIKey: IZZSOZWFUISQRM-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.38, ALogP 1.16, HBA 3, HBD 3, PSA 66.05, QED 0.43
Compound (SMILES): CC(=O)c1ccc(N2CCC(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c([N+](=O)[O-])c1
InChIKey: YDPMXZQJQYSRJX-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.89, ALogP 5.22, HBA 5, HBD 1, PSA 92.13, QED 0.34
Compound (SMILES): COc1ccccc1N=C(S)N1CCN(c2ccc(F)cc2)CC1
InChIKey: AQMJQNVIYVALTQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.44, ALogP 3.57, HBA 3, HBD 1, PSA 28.07, QED 0.52
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1ccc(F)cc1
InChIKey: KLEVUUWZQMUYDB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.42, ALogP 3.77, HBA 6, HBD 2, PSA 97.12, QED 0.51
Compound (SMILES): COc1ccc(Nc2cc(Cl)nc(N)n2)cc1
InChIKey: BXMJFCPTYHVVNV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 250.69, ALogP 2.46, HBA 5, HBD 2, PSA 73.06, QED 0.82
Compound (SMILES): CC(=O)NCC1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1
InChIKey: WEGHHFAQFURQOA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.52, ALogP 3.62, HBA 6, HBD 1, PSA 68.62, QED 0.64
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)cc1OC
InChIKey: VDCMDCDOYJBUKB-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 492.92, ALogP 3.42, HBA 7, HBD 2, PSA 111.55, QED 0.41
Compound (SMILES): CC1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)C1
InChIKey: QXRWTYKHXFRJOY-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.5, ALogP 4.35, HBA 6, HBD 0, PSA 79.11, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)c2cc(N3CCOCC3)nc3ccccc23)c1
InChIKey: WQEXTQDWBKKMDK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.42, ALogP 3.63, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): Cc1ccc(-c2nn3c(-c4cccc(Cl)c4)nnc3s2)cc1
InChIKey: OBBNMGYBMQRSHJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.81, ALogP 4.48, HBA 5, HBD 0, PSA 43.08, QED 0.55
Compound (SMILES): O=C(c1ccccc1Cl)N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)CCCC1=O
InChIKey: JJSWDBIJWTWUDT-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 425.7, ALogP 4.74, HBA 3, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)NCC1CCCCC1
InChIKey: CUOYVPWAEOQGSJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.39, ALogP 2.5, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): O=C(O)CCC1COc2ccccc2O1
InChIKey: RSELCPGRYREMTC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 208.21, ALogP 1.69, HBA 3, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): Br.N=C1c2ccccc2CN1NC(=O)c1ccc(Cl)cc1
InChIKey: IMSODBCFSUAZMZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.73, ALogP 2.83, HBA 2, HBD 2, PSA 56.19, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1Sc1ccccc1)C1CCCO1
InChIKey: WOXGUKOTQJRXDG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.4, ALogP 3.96, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): c1ccc(-c2nnsc2-c2nc3ccccc3[nH]2)cc1
InChIKey: BGTDTQNJAXOLJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.34, ALogP 3.75, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): CNC(C(=O)c1ccccc1)C(OC(C)=O)c1cccc([N+](=O)[O-])c1.[O-][Cl+3]([O-])([O-])O
InChIKey: QYAKVNJWXXMTJS-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 342.35, ALogP 2.67, HBA 6, HBD 1, PSA 98.54, QED 0.36
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)CS1
InChIKey: BIXRBYVMLQQWKE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 227.72, ALogP 2.38, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NNC(=O)c3ccco3)c2c1C
InChIKey: NDCJQLUWYFVSFE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.44, ALogP 2.45, HBA 7, HBD 2, PSA 97.12, QED 0.42
Compound (SMILES): Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccc(F)cc1
InChIKey: YCUAREVJXGUQIY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 362.36, ALogP 3.77, HBA 5, HBD 1, PSA 89.25, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12
InChIKey: RRSYOTVERUPMDG-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 385.45, ALogP 2.5, HBA 5, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc3nonc3c2)CC1
InChIKey: GWPFTRHLVYNPFY-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 409.49, ALogP 3.84, HBA 7, HBD 0, PSA 77.69, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)NC(C)(C3CC3)C2=O)c1
InChIKey: BIGYRCKHQPEQQN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.9, ALogP 1.25, HBA 5, HBD 2, PSA 115.89, QED 0.66
Compound (SMILES): CN(C(=O)COc1ccc2ccc(=O)oc2c1)C1CCS(=O)(=O)C1
InChIKey: MCYHASMLIUNHQQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 351.38, ALogP 0.82, HBA 6, HBD 0, PSA 93.89, QED 0.76
Compound (SMILES): CCNc1nc(CC)nc2c1oc1ccccc12.Cl
InChIKey: MJDCOJFWWUMFPS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.29, ALogP 3.37, HBA 4, HBD 1, PSA 50.95, QED 0.76
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CCCCCC1
InChIKey: CLXIVWIIYHLKLO-PEZBUJJGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.53, ALogP 3.68, HBA 4, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): CC1CCC2=NN(C(=O)c3ccco3)C(O)(C(F)(F)F)C2C1
InChIKey: WWMBCTJTJQTNDI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.28, ALogP 2.78, HBA 4, HBD 1, PSA 66.04, QED 0.87
Compound (SMILES): COC(=O)c1ccc(C(=S)N2CCOCC2)cc1
InChIKey: JRKMHEKLMQFLCG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 887 (primary qHTS assay for 15hLO-1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.33, ALogP 1.48, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): Nc1ccccc1C(=O)N=Nc1[nH]c(N)c2ccccc12
InChIKey: YZKLYCQCWIDQRL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.3, ALogP 3.26, HBA 4, HBD 3, PSA 109.62, QED 0.49
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-c2ccc(Br)s2)nc2ccccc12
InChIKey: UFZQQCKFRLRNMK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 432.39, ALogP 4.8, HBA 4, HBD 1, PSA 45.23, QED 0.58
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1
InChIKey: DAVMUXUIXAYWHO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.45, ALogP 1.82, HBA 7, HBD 1, PSA 105.67, QED 0.76
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)NCc2cccnc2)C1=O
InChIKey: NNLJEOXZSOYULM-OUKQBFOZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 314.35, ALogP 1.1, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): CCOc1cc(CNC(C)C(O)c2ccccc2)cc(Cl)c1OCC.Cl
InChIKey: SCHVNYBCKMGKIN-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 363.89, ALogP 4.35, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): O=C(Nc1nncs1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: OCBVRYRXZCUPEP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.19, ALogP 2.49, HBA 4, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccco1
InChIKey: WSBQCJPRFHXMGA-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 390.42, ALogP 3.5, HBA 8, HBD 1, PSA 125.93, QED 0.5
Compound (SMILES): COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4C3[C@H]2[N+](=O)[O-])cc1
InChIKey: BXQZNEAZIRJQPO-CNTOOOFYSA-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 427.46, ALogP 4.08, HBA 6, HBD 0, PSA 85.04, QED 0.35
Compound (SMILES): COC(=O)c1cn(Nc2ncc(C(F)(F)F)cc2Cl)c(=O)c2ccccc12
InChIKey: FYRBUJJFSPMRCN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.74, ALogP 3.73, HBA 6, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): C=CCOc1c(Cl)cc(CNn2cnnc2S)cc1OC
InChIKey: VIJSSYXFKLLPKR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.81, ALogP 2.54, HBA 7, HBD 2, PSA 61.2, QED 0.6
Compound (SMILES): Cc1cc(C)cc(-n2c(C)nc3cc(C(=O)O)ccc32)c1
InChIKey: QYJNXRAUZIPPLV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.33, ALogP 3.65, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)Cc2ccc3ccccc3c2)c1
InChIKey: KJFYFMDHDQYELT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 4.03, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): O=C(NC1CC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: ZVMUAJZHHMFIED-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 2.48, HBA 4, HBD 1, PSA 75.48, QED 0.68
Compound (SMILES): CCN(CC)C(=O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: WSCQGVQSZODFCB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.51, ALogP 3.76, HBA 5, HBD 0, PSA 43.06, QED 0.61
Compound (SMILES): COc1ccc(CN2C(=O)NC3(CCCCCC3)C2=O)cc1F
InChIKey: FTDFNVFVWJUPGI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.36, ALogP 2.98, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=C(CCC(=O)Nc1nnc(C2CCCCC2)s1)Nc1ccc(F)cc1
InChIKey: ORTKJYZNZGOZMI-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 376.46, ALogP 4.08, HBA 5, HBD 2, PSA 83.98, QED 0.8
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1Cn1ncc(Cl)c(Cl)c1=O
InChIKey: APDGEIPZDPBAGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.22, ALogP 1.82, HBA 9, HBD 1, PSA 113.51, QED 0.79
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2nnn(Cc3ccccc3C)c2N)c1
InChIKey: VHSTZOATADLXKB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.41, ALogP 3.09, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): COC(=O)c1c(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCN(C)C2
InChIKey: LKOZNHZMRNVGKZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.45, ALogP 4.19, HBA 6, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2o1)c1ccc2c(c1)OCCO2
InChIKey: OCABSRBQZYMDOP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.38, ALogP 4.52, HBA 5, HBD 1, PSA 73.59, QED 0.57
Compound (SMILES): CCCCc1ccc(NC(=O)NCc2cccnc2)cc1
InChIKey: YPAPJWWKHSVSRA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.38, ALogP 3.75, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1cc(C)cc(N(CCC(=O)Nc2nnc(C3CC3)s2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: IUCQNGYPAASGIE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 491.04, ALogP 4.91, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): CC1CCN(C(C(=O)Nc2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)CC1
InChIKey: UAJLFSGGSFDSFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.52, ALogP 4.95, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): OC(CNCc1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: QXCVDEJEBVQMAX-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 357.38, ALogP 4.13, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SC(C)C)n23)CC(C)(C)OC4)n1
InChIKey: AIVIUQVULQNLOY-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 428.59, ALogP 4.49, HBA 9, HBD 0, PSA 70.13, QED 0.45
Compound (SMILES): CCCN1C(=O)c2cc(C(=O)NCCc3cccc(C)c3)ccc2C1O
InChIKey: DXVUZKLMCAVTBA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.43, ALogP 2.82, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)cc1
InChIKey: VGQDVELLOMXVFC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.47, ALogP 3.61, HBA 7, HBD 2, PSA 98.14, QED 0.63
Compound (SMILES): Cc1nn(C)c(C)c1CN(C)C(=O)CCCC(=O)O
InChIKey: HPXSNHBAWAMDCW-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 267.33, ALogP 1.25, HBA 4, HBD 1, PSA 75.43, QED 0.84
Compound (SMILES): COc1ccc2nc(O)c(CNc3ccc(C)cc3C)cc2c1
InChIKey: FVENRQKIXVERJF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.38, ALogP 4.18, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): CCCCCn1nc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2ccccc2c1=O
InChIKey: PMNJFNRDALQRHK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.47, ALogP 0.61, HBA 11, HBD 1, PSA 148.28, QED 0.29
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)NCc1cccc(Cl)c1
InChIKey: KEOUQFXDFDVBMR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.84, ALogP 3.46, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: LWYGHCMJFFJCLG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.48, ALogP 1.48, HBA 8, HBD 1, PSA 123.86, QED 0.58
Compound (SMILES): COc1ccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)cc1OC
InChIKey: NWPUEJFBJMCTBN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.36, ALogP 2.56, HBA 7, HBD 1, PSA 87.61, QED 0.87
Compound (SMILES): CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1O
InChIKey: NDTCSQAAJUOCJC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.58, ALogP 4.83, HBA 8, HBD 2, PSA 92.93, QED 0.39
Compound (SMILES): C/C=C(\C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1
InChIKey: LMHGTFXMHZOOSA-BFYSNFTESA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 424.5, ALogP 2.51, HBA 5, HBD 2, PSA 114.09, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)COc1c3ccc(C(=O)N[C@@H](C)CO)cc3nn1-2
InChIKey: COSCCPQWPLNIIT-LBPRGKRZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.38, ALogP 2.34, HBA 5, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(C)on2)c1
InChIKey: VQIDEOZUCYXNIM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.43, ALogP 2.27, HBA 6, HBD 1, PSA 101.74, QED 0.81
Compound (SMILES): CCCCOc1ccc(-c2csc(N)n2)cc1[N+](=O)[O-]
InChIKey: BTDMZDZRYCCYAD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 293.35, ALogP 3.48, HBA 6, HBD 1, PSA 91.28, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S
InChIKey: GCLNYGZZHZVKTK-KXBBGWRGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 305.38, ALogP 2.53, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)C2CCCCC2)cc1
InChIKey: JQUBHFNCOIOHCK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.51, ALogP 2.18, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Br)cc1
InChIKey: KRKKNOSLAQLCDK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 391.65, ALogP 5.32, HBA 3, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc(Cl)c1Cl
InChIKey: ZAQXXOXJTWVFGT-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 283.12, ALogP 3.43, HBA 3, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): N#CC(C(=O)c1ccccc1Cl)=C1SCCCS1
InChIKey: CQOUHSCIQCVCKX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.82, ALogP 4.13, HBA 4, HBD 0, PSA 40.86, QED 0.47
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nn1c(-c2ccccc2F)nc2ccccc2c1=O
InChIKey: MWQOAGMAPJTOGL-OUKQBFOZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.4, ALogP 3.89, HBA 6, HBD 1, PSA 107.13, QED 0.29
Compound (SMILES): CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\c1ccccc1
InChIKey: COFMYJWNXSFLKQ-QIROLCGISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.58, ALogP 4.66, HBA 6, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2-n2cccc2)c(C)c1
InChIKey: AFRXUZNJYYWDED-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.4, ALogP 4.41, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DKLAPEPEWITWBK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 375.4, ALogP 2.37, HBA 6, HBD 0, PSA 84.51, QED 0.57
Compound (SMILES): CCO/C(O)=C(\C#N)c1cc(C)c2ccccc2n1
InChIKey: XIAAPCZWEGBWCQ-NTCAYCPXSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 254.29, ALogP 3.33, HBA 4, HBD 1, PSA 66.14, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)c1
InChIKey: PRLYJWJHXKEZHV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 398.46, ALogP 3.8, HBA 3, HBD 1, PSA 66.48, QED 0.63