lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3ccco3)on2)c(OC)cc1Cl
InChIKey: CWMTUEXMOZWHSH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.74, ALogP 3.86, HBA 6, HBD 1, PSA 86.73, QED 0.75
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2sc(C)c(C)c2c1=O
InChIKey: JMNDDYJEKGENPY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.55, ALogP 3.92, HBA 8, HBD 1, PSA 87.78, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)c(Br)c1
InChIKey: GVNWDKJGPYXCCI-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 363.26, ALogP 4.16, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): COC(=O)C1=C(C)N(CCc2c[nH]c3ccc(OC)cc23)C(=O)C1
InChIKey: XDLPFHVTBIHFGE-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 328.37, ALogP 2.4, HBA 4, HBD 1, PSA 71.63, QED 0.86
Compound (SMILES): Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CSC2
InChIKey: HMYWAXWGXYEKJS-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 442.57, ALogP 3.43, HBA 6, HBD 1, PSA 84.3, QED 0.65
Compound (SMILES): CCCN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O
InChIKey: AZCWZALZHANVKN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 314.39, ALogP 2.76, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)C2CC2)cc1
InChIKey: DJJWTCIYWAYEMX-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 378.43, ALogP 3.33, HBA 5, HBD 0, PSA 68.2, QED 0.72
Compound (SMILES): CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)C1CCCCC1
InChIKey: ZHZDRAIHGLSMGJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.58, ALogP 2.81, HBA 5, HBD 2, PSA 108.72, QED 0.57
Compound (SMILES): Cc1nc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2s1
InChIKey: HWZRUJCLQLSMAX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.45, ALogP 4.02, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: HEQCWAOYXAZQRZ-CSKARUKUSA-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 282.26, ALogP 2.47, HBA 4, HBD 2, PSA 111.82, QED 0.39
Compound (SMILES): COc1ccc(CCNC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1OC
InChIKey: ZGPYUFRUOVNLQL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 424.5, ALogP 3.07, HBA 6, HBD 1, PSA 78.79, QED 0.51
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cccnc2SC)cc1
InChIKey: AZWUAFUOOWDETE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.37, ALogP 2.85, HBA 6, HBD 0, PSA 65.49, QED 0.46
Compound (SMILES): CCCCC(CC)CNC(=O)CCS(=O)(=O)c1cccc2nsnc12
InChIKey: UUTFECAUBNAERP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.54, ALogP 3.19, HBA 6, HBD 1, PSA 89.02, QED 0.68
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: FXTAYCDVJNAKHY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 642.68, ALogP 6.29, HBA 7, HBD 2, PSA 110.59, QED 0.22
Compound (SMILES): CN(C)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1)C2=O
InChIKey: AJSXKTMPEQNQES-CVCOPPNTSA-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 321.38, ALogP 3.63, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)c2ccccc2)c1
InChIKey: XSHVSBDEZGKYPG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 253.3, ALogP 3.27, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): C/C=C/c1c(F)c(F)c(Oc2ccc(C(=O)O)cc2)c(F)c1F
InChIKey: JPLMUUCPIHXJTA-NSCUHMNNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.25, ALogP 4.77, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): N=c1oc2ccc([N+](=O)[O-])cc2cc1C(=O)NCc1ccccc1
InChIKey: XOWPOGBKBUXEIQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  2450 nM (pChEMBL 5.611000061035156)
Descriptors: MW 323.31, ALogP 2.75, HBA 5, HBD 2, PSA 109.23, QED 0.57
Compound (SMILES): Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1
InChIKey: FPBXMVVWJINJPA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 334.38, ALogP 1.9, HBA 6, HBD 1, PSA 89.93, QED 0.74
Compound (SMILES): Cn1c(=O)n(C)c2ncc(Cl)cc21
InChIKey: TYEATTAFFFVPHE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 197.62, ALogP 0.93, HBA 4, HBD 0, PSA 39.82, QED 0.63
Compound (SMILES): COc1cc(C)c(NC(S)=Nc2ccc(Cl)c(Cl)c2)cc1OC
InChIKey: BRDLQJYNKASWSW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.29, ALogP 5.35, HBA 3, HBD 2, PSA 42.85, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=S)NNC(=O)c1ccco1
InChIKey: LQHGOJVTPOAODN-VMPITWQZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.25, ALogP 2.39, HBA 4, HBD 3, PSA 83.37, QED 0.42
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCC4)C3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: PUYBITHZOHIIHC-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 484.63, ALogP 5.45, HBA 7, HBD 1, PSA 103.14, QED 0.62
Compound (SMILES): N#CCCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: PISPZUWCQHEGTQ-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 360.44, ALogP 4.41, HBA 5, HBD 1, PSA 74.47, QED 0.41
Compound (SMILES): CCC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O
InChIKey: DERCDELOZKOELA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.34, ALogP 0.79, HBA 4, HBD 3, PSA 112.57, QED 0.72
Compound (SMILES): CN(C)c1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: SXJVNQSLQOPVNI-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 344.46, ALogP 4.6, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C(NCc1nc2ccccc2[nH]1)c1ccccc1F
InChIKey: UETZQRADGXPMGA-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.28, ALogP 2.63, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ncc(Cl)cc1Cl
InChIKey: MFOYESBPXLCNIO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 11060.13 nM (pChEMBL 4.960000038146973)
Descriptors: MW 408.2, ALogP 2.17, HBA 6, HBD 1, PSA 105.67, QED 0.6
Compound (SMILES): O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2
InChIKey: VSCXKDVIFGSTQX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.4, ALogP 3.4, HBA 5, HBD 2, PSA 89.65, QED 0.61
Compound (SMILES): CSc1nnc2c3cc(F)ccc3n(C)c2n1
InChIKey: DLCNTURLFDERLL-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 248.29, ALogP 2.38, HBA 5, HBD 0, PSA 43.6, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2ccc(C)cc2)cc1
InChIKey: ZTVZBCXHBKIPIG-KPKJPENVSA-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 268.31, ALogP 3.62, HBA 3, HBD 0, PSA 35.53, QED 0.48
Compound (SMILES): CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl
InChIKey: GEBFNXVVDBYCHZ-YVMONPNESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.83, ALogP 1.22, HBA 8, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): NC(=O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1
InChIKey: NXTXYUYRMDDUIH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.21, ALogP 4.61, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): Cn1cccc1C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: ZDEYOVCHFKOCAS-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 284.34, ALogP 2.8, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: LYVVIETWFMWMJP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.93, ALogP 2.77, HBA 7, HBD 0, PSA 65.06, QED 0.46
Compound (SMILES): COc1ncnc2c1cnn2-c1ccccc1
InChIKey: LTPDEZYLENJCPU-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 226.24, ALogP 1.82, HBA 5, HBD 0, PSA 52.83, QED 0.67
Compound (SMILES): CCOC(=O)c1c(O)nc2ccccc2c1N1CCCCC1
InChIKey: CWORRJDDJDRGOZ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 30223 nM (pChEMBL 4.519999980926514)
Descriptors: MW 300.36, ALogP 3.11, HBA 5, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): O=c1cc(O)oc2c1c(=O)n(C1CCCCC1)c1ccccc21
InChIKey: CFFCYJGTJAWIBJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.34, ALogP 3.32, HBA 5, HBD 1, PSA 72.44, QED 0.7
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)Nc1ccccc1F
InChIKey: WKVUKLRAONECPP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 281.29, ALogP 4.02, HBA 2, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): COc1ccc2nc(N(CCN(C)C)C(=O)/C=C/c3cccs3)sc2c1.Cl
InChIKey: YYXSABAQMIJUED-BXTVWIJMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.53, ALogP 3.97, HBA 6, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(C2Nc3ccccc3N=C3CC(c4ccc(F)cc4)CC(O)=C32)o1
InChIKey: FCHOKNWZSCXLED-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.41, ALogP 5.96, HBA 6, HBD 2, PSA 100.9, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCCC2)cc1
InChIKey: CJSRHKKCGJFMKE-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 506.7, ALogP 4.81, HBA 7, HBD 1, PSA 67.23, QED 0.26
Compound (SMILES): COc1ccccc1N(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZOSYUYGKFBACNF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 435.89, ALogP 3.48, HBA 6, HBD 1, PSA 101.74, QED 0.61
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCCCCC3)cc12
InChIKey: FXLOSLWGRXYIGX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.45, ALogP 4.55, HBA 4, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: FEFNLMIFMCISIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.27, ALogP 2.39, HBA 7, HBD 0, PSA 104.1, QED 0.63
Compound (SMILES): O=C(NC1CCCCC1)N1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1
InChIKey: QRQOCEOUKIXYCR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.89, ALogP 4.44, HBA 2, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): CN(C)C=O.O=C(COc1cccc(Cl)c1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: PDXQLRHCGWLZFB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 567.09
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(F)c3)sc2n1
InChIKey: IBQOHGWFALSCHS-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 331.37, ALogP 2.85, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): COc1ccc(C(=O)n2cnc3ccccc32)cc1
InChIKey: KRIWMLYYGXHCKE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.27, ALogP 2.73, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: UJTIGOHCXSLIBV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 495.52, ALogP 3.87, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccco1
InChIKey: KAMNXJSIJYSCFV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 266.09, ALogP 3.29, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): O=C(O)CC(C(=O)O)n1nc(-c2ccccc2)cc1-c1ccccc1
InChIKey: CVEDHYGTBVIGBH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.35, ALogP 3.32, HBA 4, HBD 2, PSA 92.42, QED 0.72
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)Cc4ccc(OC)c(OC)c4)ccc3n2)CC1
InChIKey: JTDITLZRBXKAEL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.57, ALogP 3.88, HBA 6, HBD 1, PSA 66.93, QED 0.59
Compound (SMILES): CN1C(=O)/C(=C/NC2CCCCCC2)C(=O)NC1=S
InChIKey: RUDQCSXNQSDGEF-CSKARUKUSA-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 281.38, ALogP 1.06, HBA 4, HBD 2, PSA 61.44, QED 0.34
Compound (SMILES): COC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1
InChIKey: VTPXPNGZTIHXEP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.46, ALogP 2.8, HBA 8, HBD 1, PSA 111.39, QED 0.47
Compound (SMILES): O=C(CCOc1ccccc1)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: WLTALOCIIXLGNM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.91, ALogP 4.55, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): COCCN1CCN(C(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)CC1
InChIKey: URAKPKKQUVJFTL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.45, ALogP 2.96, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: ZXJOTZDOXYHJNL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.3, ALogP 3.79, HBA 5, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1C
InChIKey: SNFROMRRGGKYTF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.41, ALogP 2.99, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): CN(C)CCCNc1cc(-c2ccccc2)nc2cc(-c3cccc(F)c3)nn12
InChIKey: DGZNIXGYVXEUIZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 389.48, ALogP 4.57, HBA 5, HBD 1, PSA 45.46, QED 0.47
Compound (SMILES): CC(C)c1ccc(NC(=S)N(C)CCc2ccccn2)cc1
InChIKey: SLMBOBUURXHRJS-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 313.47, ALogP 4.08, HBA 2, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc2c(c1)OCO2
InChIKey: HCGOQNQKMDKIRS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.34, ALogP 3.17, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)C2C1
InChIKey: ZKKJIQYWHTXKBL-WMCAAGNKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.45, ALogP 2.63, HBA 7, HBD 1, PSA 126.93, QED 0.84
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2cccc(Cl)c2)on1
InChIKey: MKAVIWZRNUPKTA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Oc1ccccc1-c1cc(C(F)(F)C(F)F)nc(-c2ccccc2)n1
InChIKey: QRDUPZWKIMRACK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.3, ALogP 4.87, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O
InChIKey: FDXCKUNLXKUBME-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.3, ALogP 0.91, HBA 8, HBD 1, PSA 120.2, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)COc1ccccc1
InChIKey: PBNOOYDCZWEDQI-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 257.29, ALogP 2.71, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCCc1nc2scc(-c3ccccc3)c2c(=O)n1N
InChIKey: JACZCJRDMBCQOZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.37, ALogP 2.79, HBA 5, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): COc1cc(C(c2sc3nc(C)nn3c2O)N2CC(C)CC(C)C2)cc(OC)c1OC
InChIKey: IAPCCGCKECZCOG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.57, ALogP 3.9, HBA 9, HBD 1, PSA 81.35, QED 0.61
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12
InChIKey: JTRXWCLQFAZHGP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.54, ALogP 3.52, HBA 6, HBD 1, PSA 71.76, QED 0.44
Compound (SMILES): CC1(C)CC(NC(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)CCO1
InChIKey: LPRWQOSALDYZMV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1884 nM (pChEMBL 5.724999904632568)
Descriptors: MW 398.38, ALogP 3.96, HBA 5, HBD 1, PSA 73.59, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C
InChIKey: TXULQXRZUDMCAT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.43, ALogP 3.57, HBA 6, HBD 1, PSA 116.34, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2N)cc1
InChIKey: PTNQZUPEVRMMDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 2.4, HBA 7, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cc1ccc(Cl)cc1-n1ncc2c(NNC(=O)c3ccco3)ncnc21
InChIKey: AKJCABOLDGYQBW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 63225 nM (pChEMBL 4.199999809265137)
Descriptors: MW 368.78, ALogP 3.13, HBA 7, HBD 2, PSA 97.87, QED 0.54
Compound (SMILES): COc1ccc(-n2c(-c3ccccc3)cc3c2CCCC3=O)cc1
InChIKey: LEMQANPFHDCCBQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.39, ALogP 4.67, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NCc1ccco1
InChIKey: AOVCKGOIOGCBLP-PKHIMPSTSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.48, ALogP 2.21, HBA 6, HBD 2, PSA 110.11, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)nc4ccccc34)CC2)c(C)c1
InChIKey: BEXOXAVTMFDCNE-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 425.51, ALogP 2.7, HBA 5, HBD 1, PSA 90.81, QED 0.7
Compound (SMILES): O=C(CSc1nnc(COc2cccc3ccccc23)o1)N1c2ccccc2CCc2ccccc21
InChIKey: DIXRHLQSDQNBIB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.59, ALogP 6.36, HBA 6, HBD 0, PSA 68.46, QED 0.26
Compound (SMILES): COc1cc(CNc2ncc(-c3ccc(Cl)cc3)n2C)cc(OC)c1OC.O=C(O)C(=O)O
InChIKey: QVXBYSLFYDEYBE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.87, ALogP 4.38, HBA 6, HBD 1, PSA 57.54, QED 0.65
Compound (SMILES): COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O
InChIKey: JHJPDDBIHSFERA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.41, ALogP 3.29, HBA 4, HBD 2, PSA 66.76, QED 0.74
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: JBTDDSJJFDNVCO-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 402.46, ALogP 3.32, HBA 8, HBD 2, PSA 114.19, QED 0.35
Compound (SMILES): CC(Nc1ccccc1)c1cccnc1
InChIKey: HLOSIEUNEDTQHV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 198.27, ALogP 3.25, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): ClC1=CCC2CN(CCN3CCCCC3)CC2C1
InChIKey: VBAVWASTSFNHBO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.83, ALogP 2.94, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC(C)OCCCNC(=O)COc1ccc2oc3c(c2c1)CCCC3
InChIKey: PUJOSXZZCIWMMV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.44, ALogP 3.62, HBA 4, HBD 1, PSA 60.7, QED 0.74
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)OCc1cn2cc(Cl)ccc2n1
InChIKey: BSWFIUKXQUULRG-QPJJXVBHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.2, ALogP 4.4, HBA 4, HBD 0, PSA 43.6, QED 0.52
Compound (SMILES): CCOC(=O)Nc1oc2ccccc2c(=O)c1C
InChIKey: NFVDDCUFERAWFA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.25, ALogP 2.67, HBA 4, HBD 1, PSA 68.54, QED 0.89
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccco1
InChIKey: URIKFYVIDICCEG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.31, ALogP 2.91, HBA 6, HBD 1, PSA 73.59, QED 0.79
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OCc2c(C)noc2C)c(OC)c1
InChIKey: CUYSQSQFXBRMKT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 525.6, ALogP 4.77, HBA 9, HBD 1, PSA 104.52, QED 0.38
Compound (SMILES): COc1cccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)c1
InChIKey: KOBRRVCAZDFVSO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.42, ALogP 1.59, HBA 9, HBD 1, PSA 98.48, QED 0.69
Compound (SMILES): Cc1ccc(N2CCCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1
InChIKey: SYUXLHRDEOEQBT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.37, ALogP 1.66, HBA 6, HBD 1, PSA 75.92, QED 0.74