lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(S(N)(=O)=O)cc1
InChIKey: WWDGSKJALXXVTJ-KNTRCKAVSA-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 387.37, ALogP 1.76, HBA 7, HBD 1, PSA 149.8, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1ccncc1
InChIKey: MBHFQQJWEARHKJ-XDHOZWIPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.36, ALogP 2.26, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIKey: FKGOKFOYRUAKND-SGEDCAFJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 586.72, ALogP 2.48, HBA 8, HBD 1, PSA 141.13, QED 0.35
Compound (SMILES): C(=C/c1ccccc1)\C=N\Nc1nc2ccccc2s1
InChIKey: JUFTZTOABUZIDE-YIERNNEGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.37, ALogP 4.41, HBA 4, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: WHELSFMZECZNSK-SRZZPIQSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.36, ALogP 2.77, HBA 5, HBD 3, PSA 108.22, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N/N=C(/C)c2ccc(N3CCCCC3)cc2)cc1
InChIKey: GBBKSHAUKIKCKI-JWGURIENSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 351.45, ALogP 3.84, HBA 4, HBD 1, PSA 53.93, QED 0.66
Compound (SMILES): O/N=C(\c1ccc(Cl)cc1)c1cc2ccccc2o1
InChIKey: ZEOAOTRMQPJDQG-BMRADRMJSA-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 271.7, ALogP 4.31, HBA 3, HBD 1, PSA 45.73, QED 0.43
Compound (SMILES): COc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
InChIKey: SPKHEQRHPVZIPW-RCCKNPSSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.47, ALogP 3.13, HBA 7, HBD 1, PSA 65.88, QED 0.63
Compound (SMILES): CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2c(OC)ccc(OC)c21
InChIKey: NEVQVLWCZDWLGD-ZCXUNETKSA-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 377.42, ALogP 1.32, HBA 7, HBD 0, PSA 90.2, QED 0.73
Compound (SMILES): CCOc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2)cc1
InChIKey: XKRPBXSNAPSMMQ-XJYRWHQTSA-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 323.4, ALogP 3.31, HBA 4, HBD 2, PSA 62.72, QED 0.58
Compound (SMILES): COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccc(Cl)cc1
InChIKey: ONZCRCBDAUVROD-FSJBWODESA-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 440.91, ALogP 4.7, HBA 8, HBD 1, PSA 89.6, QED 0.36
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1O
InChIKey: UFZJBFOFFCCFQW-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.3, ALogP 2.64, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1
InChIKey: SQOGUMRBWXBVLO-BYWQQUPASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.87, ALogP 4.16, HBA 8, HBD 2, PSA 115.9, QED 0.21
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccco2)cc1
InChIKey: BGRVSNDRQOMCQJ-NTEUORMPSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 228.25, ALogP 2.35, HBA 3, HBD 1, PSA 54.6, QED 0.65
Compound (SMILES): COc1ccc(OC)c(/N=c2\oc3c(OC)cccc3cc2C(=O)NCc2ccco2)c1
InChIKey: GZZNVJNVRIYCOI-LCUIJRPUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 434.45, ALogP 4.21, HBA 7, HBD 1, PSA 95.43, QED 0.47
Compound (SMILES): COc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1
InChIKey: AUCGBRBNYNANFN-VCHYOVAHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.34, ALogP 2.73, HBA 7, HBD 1, PSA 76.7, QED 0.46
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc(O)cc1
InChIKey: FIKBXMFWXNIKGV-QJEIIOHGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.32, ALogP 1.98, HBA 5, HBD 1, PSA 49.88, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c(O)c1
InChIKey: SWEUKFQMZLSQHS-YZSQISJMSA-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 496.59, ALogP 3.81, HBA 7, HBD 3, PSA 120.33, QED 0.29
Compound (SMILES): CC(C)(C)N/N=C1\CC(c2ccccc2)Oc2ccccc21.Cl
InChIKey: HCZTYZSNIFWJIH-QTNJPTFUSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 7081 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.4, ALogP 4.3, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OCc1ccccc1
InChIKey: WLISNYPSQRCRJY-KEBDBYFISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 2.75, HBA 6, HBD 0, PSA 61.53, QED 0.66
Compound (SMILES): O=C1CS/C(=N/N=C/c2ccccc2)N1Cc1ccco1
InChIKey: VHPJEJVREPFYTP-HXWFAXSVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.36, ALogP 2.75, HBA 5, HBD 0, PSA 58.17, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccc(N/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIKey: ZHBQVXIRXRYBGR-RIYZIHGNSA-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 302.25, ALogP 2.65, HBA 7, HBD 2, PSA 130.9, QED 0.5
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)c1ccc(CN2CCOCC2)cc1
InChIKey: FNMRKFRLRRWECO-PTGBLXJZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.48, ALogP 3.26, HBA 4, HBD 1, PSA 53.93, QED 0.61
Compound (SMILES): C/C(=N/OC(=O)c1c(-c2ccccc2Cl)noc1C)c1cnccn1
InChIKey: TYJQMXJTNQFNRR-FBHDLOMBSA-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 356.77, ALogP 3.67, HBA 7, HBD 0, PSA 90.47, QED 0.4
Compound (SMILES): COc1ccc(N/N=C/c2c(C(=O)O)ccc3ccccc23)cc1
InChIKey: LPJRVDPDVMVRRE-UDWIEESQSA-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 320.35, ALogP 3.99, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): COc1nn(C(C)C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIKey: WKVAMCXOUMATMX-UBKPWBPPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.2, ALogP 2.82, HBA 7, HBD 1, PSA 111.65, QED 0.47
Compound (SMILES): NC(=O)c1cc2ccccc2o/c1=N/NC(=O)c1cccs1
InChIKey: VUSURLYJKKYVKJ-OBGWFSINSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 313.34, ALogP 1.84, HBA 5, HBD 2, PSA 97.69, QED 0.72
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C)s3)n2-c2ccc(C)cc2)cc1
InChIKey: RYQNNPQVCDNFEE-AFUMVMLFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 461.62, ALogP 5.16, HBA 7, HBD 1, PSA 72.17, QED 0.23
Compound (SMILES): CCC(C)(/N=C/c1ccccc1)c1nnnn1-c1c(C)cccc1C
InChIKey: KQLPPPSGJPIUOT-KGENOOAVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.44, ALogP 4.02, HBA 5, HBD 0, PSA 55.96, QED 0.66
Compound (SMILES): COc1cccc(C(=O)N/N=C(/c2ccccc2)c2ccccn2)c1
InChIKey: MDECPEJRIVFAAD-QOCHGBHMSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.38, ALogP 3.27, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): Cc1c(/C=N\NC(=O)C2COc3ccccc3O2)c2ccccc2n1C
InChIKey: TUSBBMMXOROXIT-NHDPSOOVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.39, ALogP 2.78, HBA 5, HBD 1, PSA 64.85, QED 0.58
Compound (SMILES): CC[C@H](C)NC(=O)CCCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O
InChIKey: YKDMPDGDIZYBMS-ZDUSSCGKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.55, ALogP 4.02, HBA 5, HBD 3, PSA 91.91, QED 0.36
Compound (SMILES): CC/C(Cc1ccccc1)=N/NC(=O)CCn1nnc2ccccc21
InChIKey: GCHKLARRUJQXDG-SILNSSARSA-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 335.41, ALogP 2.95, HBA 5, HBD 1, PSA 72.17, QED 0.53
Compound (SMILES): O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccc(O)cc1O
InChIKey: TYLPVOPNIMUMGR-VXLYETTFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.33, ALogP 2.11, HBA 5, HBD 4, PSA 111.02, QED 0.47
Compound (SMILES): Cc1cccc(N2CCC/C2=N\c2ccc(Br)cc2C#N)c1
InChIKey: NRJIENPUYNDOSD-DYTRJAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.25, ALogP 4.96, HBA 2, HBD 0, PSA 39.39, QED 0.76
Compound (SMILES): CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1
InChIKey: LODJCCBZOUUGER-RELWKKBWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 373.37, ALogP 1.92, HBA 7, HBD 0, PSA 105.66, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\S(=O)(=O)c3ccccc3)N1CC2
InChIKey: JQENRLABAMLBTE-DARPEHSRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.49, ALogP 3.38, HBA 5, HBD 0, PSA 91.99, QED 0.75
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1cnccn1
InChIKey: GESIRFNGGLAAHQ-CIAFOILYSA-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 340.39, ALogP 1.68, HBA 6, HBD 2, PSA 99.58, QED 0.62
Compound (SMILES): COc1cc(Cl)cc(/C=N/NC(N)=O)c1O
InChIKey: NDRRLKYPMUVRBR-UUILKARUSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 243.65, ALogP 1.06, HBA 4, HBD 3, PSA 96.94, QED 0.55
Compound (SMILES): O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1ccncc1
InChIKey: DFZRQCZDEHPHLE-YBFXNURJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.32, ALogP 2.09, HBA 4, HBD 2, PSA 83.45, QED 0.63
Compound (SMILES): COc1ccc(CC(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIKey: ZDVQDABQPFMIAR-YDZHTSKRSA-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 413.43, ALogP 2.5, HBA 7, HBD 2, PSA 107.48, QED 0.51
Compound (SMILES): C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(N)=S
InChIKey: BOHBMSDOSSIYSK-OMCISZLKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.22, ALogP 2.53, HBA 3, HBD 3, PSA 79.51, QED 0.45
Compound (SMILES): C/C(=N\Nc1nc(N)cc(Cl)n1)c1ccc(F)cc1
InChIKey: FCBUSFHNSPOGGE-CNHKJKLMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.71, ALogP 2.69, HBA 5, HBD 2, PSA 76.19, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)C(N)=O)c1ccc(O)cc1O
InChIKey: FFNDIGNUTOLLPP-LFYBBSHMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.22, ALogP -0.58, HBA 5, HBD 4, PSA 125.01, QED 0.31
Compound (SMILES): CN(C)c1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: PFLJNYVYAMWVKE-KGENOOAVSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 381.46, ALogP 2.45, HBA 6, HBD 0, PSA 89.13, QED 0.59
Compound (SMILES): CN(/N=C/c1ccncc1)c1cnc2ccccc2n1
InChIKey: KTVRFWJRVYBZAN-VCHYOVAHSA-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 263.3, ALogP 2.5, HBA 5, HBD 0, PSA 54.27, QED 0.54
Compound (SMILES): FC(F)(F)c1nc2ccccc2nc1N/N=C\c1ccccc1
InChIKey: FVGXEYBPNYNLRK-JMIUGGIZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.29, ALogP 4.09, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIKey: WMVBZPNDLUXGDJ-KEBDBYFISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.38, ALogP 2.32, HBA 8, HBD 3, PSA 142.88, QED 0.33
Compound (SMILES): COC(=O)N/N=C/c1cc(N=Nc2ccccc2Cl)ccc1O
InChIKey: RZNFYNKPFDRLLU-WHNVYWEUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.75, ALogP 4.15, HBA 6, HBD 2, PSA 95.64, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)/C=C/NNC(=O)c2ccccc2O)cc1
InChIKey: HQUJHHFYRLCDGR-ZHACJKMWSA-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 296.33, ALogP 2.33, HBA 4, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2sc(=O)n(Cc3cccc(C(=O)O)c3)c2Cl)cc1
InChIKey: MTETVISGWMJLPC-LSHDLFTRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.89, ALogP 3.38, HBA 6, HBD 2, PSA 100.76, QED 0.46
Compound (SMILES): O=C(CN1CCOCC1)N/N=C/c1cc2ccccc2nc1Cl
InChIKey: YLEBXOYGGJLSIC-VCHYOVAHSA-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 332.79, ALogP 1.67, HBA 5, HBD 1, PSA 66.82, QED 0.53
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc2ccccc2nc1Cl
InChIKey: QQIALJLPGBHYRW-LZYBPNLTSA-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 285.74, ALogP 2.98, HBA 5, HBD 0, PSA 55.96, QED 0.54
Compound (SMILES): CCc1[nH]nc2c1/C(=N\O)CC(C)(C)C2
InChIKey: KAFSCBQLGNQSIH-ZROIWOOFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 207.28, ALogP 2.12, HBA 3, HBD 2, PSA 61.27, QED 0.55
Compound (SMILES): CCOC(=O)c1c(/N=C/c2ccccc2O)sc2c1CCC2
InChIKey: KKXLQCXBVYONKC-VCHYOVAHSA-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 315.39, ALogP 3.87, HBA 5, HBD 1, PSA 58.89, QED 0.69
Compound (SMILES): O=C(CSCc1ccccc1Cl)N/N=C/c1ccco1
InChIKey: BAWTYYUTWLWQNI-LZYBPNLTSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.79, ALogP 3.32, HBA 4, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N1C(=O)CS/C1=N\NC(=O)c1cccnc1
InChIKey: ANAWWQKWQAGLLT-MNDPQUGUSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 24208 nM (pChEMBL 4.619999885559082)
Descriptors: MW 371.38, ALogP 2.08, HBA 7, HBD 1, PSA 117.8, QED 0.65
Compound (SMILES): CSc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: NRNWHIYQAKZDIM-HMMYKYKNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.48, ALogP 3.56, HBA 4, HBD 0, PSA 18.84, QED 0.62
Compound (SMILES): O=C(N/N=C/c1ccccc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: YWZOQMLBHONNMH-YBFXNURJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 9190.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 313.4, ALogP 2.99, HBA 3, HBD 3, PSA 73.72, QED 0.59
Compound (SMILES): CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1
InChIKey: ILBKJGZHWSWWQC-JQIJEIRASA-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 387.32, ALogP 3.85, HBA 4, HBD 1, PSA 58.53, QED 0.63
Compound (SMILES): CC(=O)O/N=C1\C(=O)N(Cc2ccc(C)cc2)c2ccccc21
InChIKey: SWKZFINUZGPOKH-ZPHPHTNESA-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 308.34, ALogP 2.81, HBA 4, HBD 0, PSA 58.97, QED 0.65
Compound (SMILES): CC(C)OCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: IILJCBGLOCWRNW-LHLOQNFPSA-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 447.52, ALogP 3.14, HBA 8, HBD 0, PSA 101.75, QED 0.33
Compound (SMILES): CSc1ccc(/C=N/n2nnnc2N)cc1
InChIKey: ZKGHEMQZBYHNKJ-IZZDOVSWSA-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 234.29, ALogP 0.86, HBA 7, HBD 1, PSA 81.98, QED 0.63
Compound (SMILES): O=C(N/N=C\c1cc(Cl)ccc1O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RVUJQYRYUXXFNM-BKUYFWCQSA-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 421.91, ALogP 2.98, HBA 5, HBD 2, PSA 99.07, QED 0.57
Compound (SMILES): CCC(=O)Oc1ccc(C/C(=N\O)c2ccc(O)cc2O)o1
InChIKey: WUOVOMDOKHRJIO-FOWTUZBSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.29, ALogP 2.43, HBA 7, HBD 3, PSA 112.49, QED 0.34
Compound (SMILES): CN(C)/N=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: PLYHJUIJFMUULU-UXBLZVDNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.2, ALogP 1.4, HBA 6, HBD 0, PSA 101.88, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: PRSFFOOTDHKLRR-SRZZPIQSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 547.23, ALogP 2.7, HBA 6, HBD 2, PSA 108.3, QED 0.44
Compound (SMILES): Cc1ccc(SCCC(=O)N/N=C/c2ccccc2O)cc1
InChIKey: AYCVWNVESASMCJ-LDADJPATSA-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 314.41, ALogP 3.33, HBA 4, HBD 2, PSA 61.69, QED 0.49
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc(Cl)c2N)cc1OC
InChIKey: LQYLQIVZSCODTL-NGYBGAFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.74, ALogP 2.18, HBA 7, HBD 2, PSA 94.65, QED 0.5
Compound (SMILES): CCOc1ccc(C(=O)N/N=C/c2ccc(SC)cc2)cc1
InChIKey: ZAYBQKZGEHNINO-LDADJPATSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.41, ALogP 3.57, HBA 4, HBD 1, PSA 50.69, QED 0.5
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/Cc3ccccc3)c(NCCO)nc12
InChIKey: YTZVJLOUVPFWTQ-DEDYPNTBSA-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 336.4, ALogP 2.03, HBA 6, HBD 2, PSA 78.99, QED 0.68
Compound (SMILES): Cc1ccc(N=Nc2ccc(O)c(/C=N\NC(=O)c3ccc(N)cc3)c2)cc1C
InChIKey: XVOBGLSAVMMBSJ-GCIOFKFVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.44, ALogP 4.77, HBA 6, HBD 3, PSA 112.43, QED 0.25
Compound (SMILES): O=C(N/N=C/c1cccc(O)c1)c1ccccc1O
InChIKey: AXQNMXSAYHDNGA-OQLLNIDSSA-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 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/n3c(C)nnc3C)ccc21
InChIKey: PCHDAEOWFCRXJW-UDWIEESQSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 317.4, ALogP 3.9, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(F)cc2)s/c1=C(\C#N)c1nnc2n1CCCCC2
InChIKey: ICBCYSMCNHYRSZ-IMWYKSJCSA-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 421.5, ALogP 2.1, HBA 7, HBD 0, PSA 76.5, QED 0.6
Compound (SMILES): N#Cc1c(/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIKey: SAVLJDMPWBUCEV-NVMNQCDNSA-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 327.37, ALogP 3.86, HBA 6, HBD 1, PSA 99.52, QED 0.53
Compound (SMILES): C#CCn1/c(=N/C(=O)c2cccs2)sc2cccc(OCC)c21
InChIKey: IZHRWUGDZYWBNQ-ZCXUNETKSA-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 342.45, ALogP 3.54, HBA 5, HBD 0, PSA 43.59, QED 0.68
Compound (SMILES): CC(/C=C\C=C\c1ccccc1)=N\NC(=O)c1cncc(Br)c1
InChIKey: DMNPECXZYMAVAE-JNDATTNDSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.25, ALogP 4.22, HBA 3, HBD 1, PSA 54.35, QED 0.49
Compound (SMILES): O=C(O)c1cc(N/N=C/c2cccnc2)ccc1Cl
InChIKey: SUOIONURGSGMPL-LZYBPNLTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.7, ALogP 2.88, HBA 4, HBD 2, PSA 74.58, QED 0.66
Compound (SMILES): COc1ccccc1/C=C/C=N/Nc1cccc(C(=O)O)c1
InChIKey: MIPSDEMGODMHGP-OKSYWBHRSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 296.33, ALogP 3.5, HBA 4, HBD 2, PSA 70.92, QED 0.63
Compound (SMILES): CCN1CCN(Cc2c(C(=O)N/N=C(\C)c3ccc(Cl)cc3)nnn2-c2nonc2N)CC1.Cl
InChIKey: KURHBXKQOTVCNT-PUZWSPMBSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.94, ALogP 1.18, HBA 11, HBD 2, PSA 143.59, QED 0.38
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C\c2cn(C)nc2C)c2ccccc2n1
InChIKey: ZCOOWZCPYHOYCW-CFRMEGHHSA-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 399.45, ALogP 3.72, HBA 6, HBD 1, PSA 81.4, QED 0.41
Compound (SMILES): CCOc1ccccc1/N=C/C1=C(O)OC2(CCCCC2)OC1=O
InChIKey: HBKMVOADQUGDLL-XDHOZWIPSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 331.37, ALogP 3.79, HBA 6, HBD 1, PSA 77.35, QED 0.67
Compound (SMILES): S=C(NCc1ccco1)N/N=C/c1cccnc1
InChIKey: MVVFYVDUEKTAKN-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.32, ALogP 1.67, HBA 4, HBD 2, PSA 62.45, QED 0.5
Compound (SMILES): CCCOc1ccc(CCC(=O)N/N=C/c2ccncc2)cc1
InChIKey: PUJYRFIXWXSNTK-XSFVSMFZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.39, ALogP 2.95, HBA 4, HBD 1, PSA 63.58, QED 0.6
Compound (SMILES): Cc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: XFXUAJNCTBMMSW-RDRPBHBLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.53, ALogP 4.18, HBA 5, HBD 3, PSA 103.92, QED 0.28
Compound (SMILES): C(=N/Nc1ccc2nncn2n1)\c1ccccn1
InChIKey: QQWBRKVLLPFWAN-NTUHNPAUSA-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 239.24, ALogP 0.97, HBA 7, HBD 1, PSA 80.36, QED 0.54
Compound (SMILES): Cc1cc(O)c(C)c(O)c1/C=N/NC(=O)c1cccnc1
InChIKey: NHIOHMWVZSOJJB-CAOOACKPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.3, ALogP 1.87, HBA 5, HBD 3, PSA 94.81, QED 0.59
Compound (SMILES): CC(C)NC(=O)CC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: NAGQNCSLJYIDSC-OVCLIPMQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 326.19, ALogP 1.81, HBA 3, HBD 2, PSA 70.56, QED 0.49