lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)NCCc4ccc(OC)cc4OC)C3)sc2c1
InChIKey: LXBVAYXWKMTBED-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 469.61, ALogP 4.29, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): CSc1ccc(CCNC(=O)c2ccc(-n3c(C)cc4c3CCC(C)C4)cc2)cc1
InChIKey: LBQBUWFLBVMJPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.61, ALogP 5.6, HBA 3, HBD 1, PSA 34.03, QED 0.53
Compound (SMILES): COC(C1CCCCC1)C(C)C(OCc1cccc(Br)c1)C(C)CO
InChIKey: DMJFQFIGRLPWIE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 413.4, ALogP 5.19, HBA 3, HBD 1, PSA 38.69, QED 0.61
Compound (SMILES): CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1Br
InChIKey: RKAMRURVOILRPE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 495.42, ALogP 6.65, HBA 3, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3cccc(C)c3)c2)c1C
InChIKey: MKVFFWVORLBZQQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.53, ALogP 6.19, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): c1csc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)c1
InChIKey: MZNDHAIFIYNGFY-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 349.42, ALogP 4.58, HBA 6, HBD 1, PSA 47.79, QED 0.59
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccs2)cc1OC
InChIKey: FLHBTIDYDRABCO-FNORWQNLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.34, ALogP 3.66, HBA 4, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): CCn1c2c(c(=O)n3ncc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)c13)CN(Cc1ccc(OC)cc1)CC2
InChIKey: WPDAGUPCJDNXGT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 568.68, ALogP 3.25, HBA 9, HBD 0, PSA 92.39, QED 0.32
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)NCc1ccc(F)cc1
InChIKey: XFBROCFHLQIUJB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 469.49, ALogP 2.53, HBA 6, HBD 2, PSA 110.41, QED 0.41
Compound (SMILES): Cn1c(-c2nc(-c3ccccc3)cs2)nc2ccccc21
InChIKey: ALSJBAWHMVUTOU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 291.38, ALogP 4.36, HBA 4, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3OC4)CC2)c1
InChIKey: YYHJGCFBQMUDIK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.51, ALogP 4.28, HBA 5, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): CCN(CC)C(=O)CSc1nc(-c2ccccc2F)nc2c1Cc1c(CO)cnc(C)c1O2
InChIKey: XWGLPESNMBMSRZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.55, ALogP 4.14, HBA 7, HBD 1, PSA 88.44, QED 0.32
Compound (SMILES): COc1ccc(OC)c(CNc2ncnc3c2nc2n3CCCC2)c1
InChIKey: MUBYGZINJXOJPE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.4, ALogP 2.79, HBA 7, HBD 1, PSA 74.09, QED 0.77
Compound (SMILES): COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)Nc1cc(C)ccc1C
InChIKey: PVHLXQIVYNAWJC-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.44, ALogP 4.67, HBA 5, HBD 2, PSA 80.55, QED 0.53
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1cc(-c2ccc3c(c2)OCO3)on1
InChIKey: AWDGHFVHKIQUQR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.74, ALogP 3.68, HBA 6, HBD 2, PSA 93.82, QED 0.69
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c1
InChIKey: BOGHQOOWHCVGAR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 396.87, ALogP 5.04, HBA 4, HBD 1, PSA 60.45, QED 0.67
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@@H]2C(=O)N1c1cccc(Oc2ccccc2)c1
InChIKey: OYNRQZBUHFEVER-WOJDQEIYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 590.63, ALogP 3.28, HBA 10, HBD 3, PSA 151.26, QED 0.24
Compound (SMILES): CCN1CCN(C(c2ccccc2F)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIKey: TXYVEKNLPDTNLT-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 403.5, ALogP 2.37, HBA 6, HBD 1, PSA 57.94, QED 0.77
Compound (SMILES): CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2c3ccccc3CC2C)s1
InChIKey: PZZHBQZTUGTZRZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.5, ALogP 2.66, HBA 6, HBD 1, PSA 92.26, QED 0.81
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(Nc3ccccc3)ncn2)cc1
InChIKey: ZWIBCHOULABABZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.38, ALogP 3.59, HBA 4, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): Cc1cccn2cc(-c3cccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)c3)nc12
InChIKey: VQQRUAIWARDHCV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.33, ALogP 5.42, HBA 4, HBD 1, PSA 63.47, QED 0.47
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCC3
InChIKey: AMTBDMRVRHMBJW-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 381.5, ALogP 3.77, HBA 5, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccccc2Br)n1
InChIKey: RQNWLVPPBRPMAX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.26, ALogP 5.24, HBA 5, HBD 0, PSA 61.04, QED 0.46
Compound (SMILES): O=c1cnc2cnc(Oc3ccccc3)nc2n1C1CC1
InChIKey: IRBPXDKTNNBJNH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.29, ALogP 2.31, HBA 6, HBD 0, PSA 69.9, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C
InChIKey: DHCNAWNKZMNTIS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.46, ALogP 3.28, HBA 6, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): C/C(N[C@@H]1CSCC1O)=C1/C(=O)CC2[C@@H]1C2(C)C
InChIKey: PQVBWGZQKVVXDJ-PNCRAHKASA-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 267.39, ALogP 1.57, HBA 4, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIKey: PZOGYHKCTRLYBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.51, ALogP 4.58, HBA 9, HBD 0, PSA 112.15, QED 0.33
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2Cl)cc(OCC)c1OCC
InChIKey: MHWBYIPIEUXBRR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 497.02, ALogP 7.07, HBA 6, HBD 1, PSA 69.68, QED 0.27
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccccc2O)c(OC)c1
InChIKey: VOAFYNMUKWEOJY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.31, ALogP 2.45, HBA 6, HBD 1, PSA 82.06, QED 0.65
Compound (SMILES): CCCCOc1ccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1
InChIKey: UTXAMUHAENSJBN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 476.6, ALogP 5.33, HBA 5, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)C(C(C)C)C(=O)N3)CC1
InChIKey: RJOTUFLBHSKFGA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 447.99, ALogP 3.85, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCO3)o1
InChIKey: GRVANFRSDFKADJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.35, ALogP 4.38, HBA 6, HBD 1, PSA 60.93, QED 0.6
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)NCC(=O)Nc2ccc(C)c(Cl)c2)c(C)n(C)c1C
InChIKey: HMAXNUVCJRBFNI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 441.94, ALogP 2.7, HBA 6, HBD 2, PSA 106.5, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)c1
InChIKey: FJANVLNYPVVOCX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.55, ALogP 3.53, HBA 7, HBD 1, PSA 107.31, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-c2cccc(-c3nc4ccccn4c3NC3CCCCC3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: FOVSFRPQCLSJNT-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6787 nM (pChEMBL 5.170000076293945)
Descriptors: MW 409.53, ALogP 6.62, HBA 4, HBD 1, PSA 46.4, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3cncc(Br)c3)sc2c1
InChIKey: VAIICTVWJCQMLK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.39, ALogP 3.74, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccccc5)o4)cc3n2)cc1
InChIKey: UTOYNDFMCIJQJN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.46, ALogP 5.55, HBA 5, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): O=c1cnc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: BYRQEEMXPWQGNT-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 329.39, ALogP 1.13, HBA 8, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1
InChIKey: NNSRZXXUMDNESU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.89, ALogP 3.65, HBA 6, HBD 1, PSA 76.58, QED 0.65
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2
InChIKey: GZIISXIDAZYOLI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.42, ALogP 3.52, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): c1ccc(N=Nc2ccc3cccccc2-3)cc1
InChIKey: FILMYAMPKWRDQD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  10757 nM (pChEMBL 4.9679999351501465)
Descriptors: MW 232.29, ALogP 5.21, HBA 2, HBD 0, PSA 24.72, QED 0.54
Compound (SMILES): COc1ncc2nc(-c3cccs3)c(=O)n(Cc3cccs3)c2n1
InChIKey: ZHYSGCXNSKBJCE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 3.03, HBA 8, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21)Nc1ccccc1F
InChIKey: XBKLQOITSFVRQM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 459.5, ALogP 4.2, HBA 6, HBD 1, PSA 73.1, QED 0.43
Compound (SMILES): Cc1cc2c(nc1C)CCCN2C[C@H](O)CN1CCCc2nc(-c3ccc(Br)cc3)ccc21
InChIKey: ZBPBGOGMCJVPTD-JOCHJYFZSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 507.48, ALogP 5.09, HBA 5, HBD 1, PSA 52.49, QED 0.52
Compound (SMILES): CCOC(=O)c1nnc2c(-c3ccc(OC)cc3)c(C)nn2c1N
InChIKey: JNTOVERCRPTOGS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.34, ALogP 1.87, HBA 8, HBD 1, PSA 104.63, QED 0.73
Compound (SMILES): CCOC(=O)N1C(=O)[C@@](CC)(c2ccccc2)N1C(=O)OCC
InChIKey: TWPXHZINWDKYLA-MRXNPFEDSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12497 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.35, ALogP 2.66, HBA 5, HBD 0, PSA 76.15, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)c2cn(CC(=O)NCc3ccccc3Cl)c3nc(C)ccc3c2=O)cc1
InChIKey: UBQRWCYKMBBTNU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.93, ALogP 4.21, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): Nc1nc2c(nc(Br)n2[C@@H]2O[C@H]3COP(=O)([O-])O[C@@H]3[C@H]2O)c(=O)[nH]1.[Na+]
InChIKey: ZJRFCXHKYQVNFK-MFAGGHDASA-M
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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 424.1, ALogP -0.76, HBA 10, HBD 4, PSA 174.81, QED 0.34
Compound (SMILES): CCCc1oc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2c1C(=O)OCC
InChIKey: PFFHMRBKVDGYGN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.51, ALogP 4.76, HBA 6, HBD 1, PSA 94.84, QED 0.49
Compound (SMILES): C=CCc1ccccc1OC[C@H](O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): O=C(CN1C(=O)CC(c2ccccc2)Sc2ccccc21)Nc1cccc(Cl)c1
InChIKey: XMMIXQXXULALOZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.94, ALogP 5.55, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1
InChIKey: CTIBUBXOSVFHPN-FYYLOGMGSA-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 463.9, ALogP 4.83, HBA 5, HBD 0, PSA 62.21, QED 0.56
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)Nc3ccc4c(c3)OCO4)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: ALHALDVJJCAFIK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 504.59, ALogP 5.28, HBA 7, HBD 1, PSA 94.92, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1Cl
InChIKey: DNBLMOOZHXLIAH-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 389.86, ALogP 3.63, HBA 6, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): CCc1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1
InChIKey: ZUAIDXDPMQXLCH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 305.45, ALogP 3.65, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc3n(c(=O)c12)CCCC3
InChIKey: ZLQHKHLXDGSBQR-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 387.89, ALogP 3.69, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CCOc1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1
InChIKey: FLOYYMSRUPWQNA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.45, ALogP 4.44, HBA 5, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCc4nc5ccccc5[nH]4)c3)c3ccccc23)cc1
InChIKey: WRZQITGDMVDONB-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 534.65, ALogP 6.01, HBA 6, HBD 3, PSA 112.66, QED 0.23
Compound (SMILES): CN[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@](O)(CO)[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]2N=C(N)N)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: FKPBACJNXWORIH-LHXOZQNJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 583.6, ALogP -8.37, HBA 15, HBD 13, PSA 339.59, QED 0.09
Compound (SMILES): COc1ccccc1C(=O)N1c2ccccc2C(C)(c2ccc(Cl)cc2)CC1(C)C
InChIKey: RMBARTZIUXHPOY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.95, ALogP 6.48, HBA 2, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12
InChIKey: PRPBVLJVFHSYCW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 606.06, ALogP 4.11, HBA 9, HBD 2, PSA 130.92, QED 0.39
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)c1
InChIKey: AQLSLJAUEXOJPV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.4, ALogP 4.27, HBA 4, HBD 1, PSA 59.29, QED 0.6
Compound (SMILES): COc1ccccc1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: URWOMOAEGDFDIK-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 329.83, ALogP 4.37, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1
InChIKey: FIOSUKGNQNJCKG-JXMROGBWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.44, ALogP 3.26, HBA 6, HBD 0, PSA 65.53, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)C3CC(=O)N(c4ccc5c(c4)OCCO5)C3)sc2c1
InChIKey: DZLMOMQAXUSPAG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 21160 nM (pChEMBL 4.670000076293945)
Descriptors: MW 425.47, ALogP 3.07, HBA 7, HBD 1, PSA 89.99, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)CSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: NLEJTBXQURPUBQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.48, ALogP 4.59, HBA 6, HBD 1, PSA 73.34, QED 0.39
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: QKRCYNFKJWLIMU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.47, ALogP 5.91, HBA 5, HBD 1, PSA 75.01, QED 0.34
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)n1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: JFFOVFJBVBHJBF-BUHFOSPRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.44, ALogP 5.46, HBA 4, HBD 0, PSA 51.96, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c(C)c1
InChIKey: WUONCSGYGHJEFV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.01, ALogP 4.56, HBA 6, HBD 1, PSA 76.36, QED 0.46
Compound (SMILES): Cc1ccccc1OCCSc1nc2ccc(NC(=O)c3cccc(F)c3)cc2s1
InChIKey: AQQSEBIDPFWDBF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.55, ALogP 6.17, HBA 5, HBD 1, PSA 51.22, QED 0.28
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@H]1O
InChIKey: LDYMCRRFCMRFKB-ZUMXRPEOSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.35
Compound (SMILES): Cc1ccc(Cl)cc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: QCNUQNHXBARUTH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.01, ALogP 6.1, HBA 6, HBD 2, PSA 89.26, QED 0.32
Compound (SMILES): CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl
InChIKey: ZCDDBUOENGJMLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.34, ALogP -0.8, HBA 9, HBD 3, PSA 151.14, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CO/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(Cc3cc4c(cc3Cl)OCO4)c(=O)n12
InChIKey: XWETYNQOLQLOIH-XJIHXPSZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 573.05, ALogP 3.01, HBA 11, HBD 1, PSA 121.74, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(Cl)cc4)c(-c4ccc(Br)cc4)c3c2N)cc1
InChIKey: MWIMHUBGPZTUCI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 621.94, ALogP 7.78, HBA 6, HBD 3, PSA 106.34, QED 0.18
Compound (SMILES): Cn1cc(-c2cc3n(n2)CCC(=O)N3CCCC(=O)NCc2ccccc2Cl)c2ccccc21
InChIKey: HSVOTTUXJDZNNU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 475.98, ALogP 4.53, HBA 5, HBD 1, PSA 72.16, QED 0.43
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2c(C(=O)Nc3ccccc3F)oc3ccccc23)c1
InChIKey: ZTRUAXGGEQZUAV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.43, ALogP 5.69, HBA 3, HBD 2, PSA 71.34, QED 0.46
Compound (SMILES): Cc1ccccc1-c1ccnc2c(-c3ccc(F)cc3)c(C)nn12
InChIKey: HLNFYACOCNCVEP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.37, ALogP 4.82, HBA 3, HBD 0, PSA 30.19, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1-c1ccccc1
InChIKey: DSGMLXQJMHUELX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.5, ALogP 5.56, HBA 6, HBD 0, PSA 53.35, QED 0.39
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc32)cc1OC
InChIKey: NGAFVHHCTOBADR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 463.92, ALogP 4.05, HBA 6, HBD 1, PSA 82.45, QED 0.45
Compound (SMILES): CCCCc1ccc(C(=O)Nc2ccc3nc(N(CC)CC)cc(C)c3c2)cc1
InChIKey: YCIJYURDIUPMLP-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 389.54, ALogP 5.98, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2cccc(Br)c2)oc1NCc1ccccc1
InChIKey: GMSDLBBTHTWQHI-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 503.81, ALogP 6.2, HBA 5, HBD 1, PSA 72.2, QED 0.34
Compound (SMILES): Cc1ccccc1-c1nc(Nc2ccncc2)c2ccccc2n1
InChIKey: KGRMJQMDCWZCHR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): CCc1ccc(C2=C(C)C(N3CCC(C(=O)Nc4cccc(OC)c4)CC3)=NS2(=O)=O)cc1
InChIKey: WMRZFJFUIMQBAK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 467.59, ALogP 4.08, HBA 5, HBD 1, PSA 88.07, QED 0.72
Compound (SMILES): COc1ccc(-c2nc3cnc(N(C)C)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: STTKRONORLRJON-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.47, ALogP 3.17, HBA 7, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): CC(CC(O)C1OC1(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CC[C@@]12C
InChIKey: GKQMMZUXYRXFOH-HSXLPEBBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.71, ALogP 6.73, HBA 3, HBD 1, PSA 49.83, QED 0.38