lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N1CCCc2ccccc21
InChIKey: ZSHDNHMDFXWITE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.28, ALogP 3.6, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: JWGQZNCAVAYQER-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.75, ALogP 4, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(c3ccccn3)CC2)c1
InChIKey: KCLSMEKOKXDQSV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.38, ALogP 2.06, HBA 5, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): O=C(CCCc1nc(-c2ccccc2)no1)NCc1cccnc1
InChIKey: QCBBPIOWTIGNPS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.37, ALogP 2.77, HBA 5, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): COc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)c3ccccc32)cc1
InChIKey: JCMHEKHJVCUONC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.41, ALogP 4.88, HBA 4, HBD 1, PSA 47.56, QED 0.71
Compound (SMILES): OC(CN1CCN(Cc2ccccc2)CC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIKey: DDJRRLCZCHXFJP-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: Binding affinity to Plasmodium falciparum HSP90 nucleotide binding domain by SPR analysis
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 468.43, ALogP 5.28, HBA 4, HBD 1, PSA 31.64, QED 0.42
Compound (SMILES): Cc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: SRBBCQOOXRLZOZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.43, ALogP 4.18, HBA 4, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CCCCNC1=CC(=O)C(=O)c2ccccc21
InChIKey: PXWKRUWSKHYBTG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 229.28, ALogP 2.18, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): O=C(CCC1CCCN(C(=O)c2ccsc2)C1)N1CCN(c2ccccn2)CC1
InChIKey: XOPUKAJECJOXRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.56, ALogP 3.12, HBA 5, HBD 0, PSA 56.75, QED 0.76
Compound (SMILES): COc1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1
InChIKey: ATPDMPCVLZGMAQ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.4, ALogP 3.18, HBA 5, HBD 1, PSA 47.02, QED 0.76
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=O)c1ccccc1O
InChIKey: CMRFPXCXBDQMNQ-JXMROGBWSA-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 346.18, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3ccccc3n2)n1
InChIKey: ZVZGGKFIVNSTFP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.3, ALogP 3.19, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3cccc(OC)c3)oc2C)CC1
InChIKey: MHCORVMWXBXDMN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.56, ALogP 3.63, HBA 7, HBD 1, PSA 93.9, QED 0.66
Compound (SMILES): Cc1ccccc1NC(c1cccc(Cl)c1)c1nnnn1C1CCCCC1
InChIKey: DSNFAXNUEVIQDQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.91, ALogP 5.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): COc1ccccc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccccc1
InChIKey: CVHPMRZQLBSYHP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.49, ALogP 2.9, HBA 4, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4.Cl
InChIKey: SFPGJACKHKXGBH-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 608.74, ALogP 6.86, HBA 8, HBD 1, PSA 72.86, QED 0.27
Compound (SMILES): COc1cccc(OC)c1C(=O)Nn1c(-c2cccc(C)c2)nc2ccccc2c1=O
InChIKey: MJPQSKPXUVOHBM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 3.77, HBA 6, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): C=CCC1C=C(Cc2ccccc2)CC(CC=C)N1.Cl
InChIKey: ATHJAPULIUWHSH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 253.39, ALogP 4.04, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): O=C(NNc1ccccc1F)C1CCC1
InChIKey: RIDCSRXDAJIOOZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 208.24, ALogP 2.07, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): CC(C)CCNCC(O)Cn1c2ccccc2c2ccccc21.Cl
InChIKey: QYDVLRAVLYMEEV-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 310.44, ALogP 3.79, HBA 3, HBD 2, PSA 37.19, QED 0.65
Compound (SMILES): Cc1c(C)n(Cc2ccc(F)cc2)c2ccc(C(=O)NCc3ccco3)cc12
InChIKey: JZXJHPKFOHDMEK-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 376.43, ALogP 4.97, HBA 3, HBD 1, PSA 47.17, QED 0.53
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1cc(Cl)ccc1O)NCC2
InChIKey: BCFBJGOOAHACFI-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.84, ALogP 4.08, HBA 4, HBD 2, PSA 50.72, QED 0.86
Compound (SMILES): CN(C)CCNc1c2c(nc3ccccc13)CCC2
InChIKey: PEDAJVYCBFXCPV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 99060 nM (pChEMBL 4)
Descriptors: MW 255.36, ALogP 2.7, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(C)c12
InChIKey: UEYKQFKCXMRWNW-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 318.33, ALogP 4.39, HBA 4, HBD 0, PSA 60.42, QED 0.41
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc(-n2nc(C)cc2C)n1
InChIKey: QNEQAAAVYIGQLU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.4, ALogP 2.82, HBA 5, HBD 0, PSA 46.84, QED 0.85
Compound (SMILES): CC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.[I-]
InChIKey: AMAXNNVXIBDEMV-UHFFFAOYSA-M
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 253.37, ALogP 3.23, HBA 1, HBD 0, PSA 7.12, QED 0.76
Compound (SMILES): Cc1cc(C(C)(C)C)cc(S(=O)(=O)NCCO)c1C
InChIKey: NXTZXOVTWZTXIY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 285.41, ALogP 1.87, HBA 3, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(C)c(C(=O)N(C)C)sc21
InChIKey: XORNCANFMVYCLV-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 520.61, ALogP 3.32, HBA 8, HBD 1, PSA 102.64, QED 0.38
Compound (SMILES): CC[n+]1c(C=C2C=C(C)OC(C)=C2)sc2ccccc21.[Cl-]
InChIKey: YMULGISUMVDGFM-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.4, ALogP 4.43, HBA 2, HBD 0, PSA 13.11, QED 0.74
Compound (SMILES): Cc1cc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)no1
InChIKey: GFTNXPVXWMLQCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.19, ALogP 3.79, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): Cc1c2ccccc2cc(Cc2ccccc2)[n+]1C.[I-]
InChIKey: IMPCVSWELVWIJJ-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 248.35, ALogP 3.56, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccc(C)cc1
InChIKey: VCKHHZPDSFEYTC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.31, ALogP 1.38, HBA 9, HBD 1, PSA 121.95, QED 0.72
Compound (SMILES): C[N+]1(CC(=O)NNc2c3ccccc3nc3ccccc23)CCOCC1.[Br-]
InChIKey: GEWULNRFGSWJCU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.43, ALogP 2.31, HBA 4, HBD 2, PSA 63.25, QED 0.43
Compound (SMILES): COc1cc(C(=O)ON=C(N)Cc2cccc3ccccc23)cc(OC)c1OC
InChIKey: ADZFTCMTEDATTQ-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 394.43, ALogP 3.54, HBA 6, HBD 1, PSA 92.37, QED 0.29
Compound (SMILES): O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: LETUQHBGUBCUTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.87, ALogP 2.65, HBA 4, HBD 1, PSA 79.62, QED 0.86
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(Cc2ccc(OCC)cc2)c1C
InChIKey: AHTZIFIBNCSFEG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P28272
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 3.8, HBA 3, HBD 1, PSA 51.32, QED 0.83
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cccc(OC)c3)c3ccccc3C(=O)N2C2CCCCC2)cc1
InChIKey: XVZPJJOTGNAWKX-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 484.6, ALogP 5.96, HBA 4, HBD 1, PSA 67.87, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NCCCN3CCC(C)CC3)c([N+](=O)[O-])c2)cc1F.Cl
InChIKey: BDWMLXMSBLCKKX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 428.51, ALogP 4.83, HBA 5, HBD 2, PSA 87.51, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1
InChIKey: MHROQXDHTNUODM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.37, ALogP 4.35, HBA 4, HBD 1, PSA 58.1, QED 0.59
Compound (SMILES): N#Cc1ccc(NC(=O)c2cc(Cl)ccc2O)cc1
InChIKey: CDHUKLSCXZSGMV-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 272.69, ALogP 3.17, HBA 3, HBD 2, PSA 73.12, QED 0.88
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: OXKNHBBDOIMFFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.8, ALogP 3.35, HBA 4, HBD 1, PSA 65.79, QED 0.83
Compound (SMILES): CC1C/C(=C/c2ccncc2)C(=O)/C(=C/c2ccncc2)C1
InChIKey: VUTXFBWRJVXOIR-BQWARBPISA-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 290.37, ALogP 3.94, HBA 3, HBD 0, PSA 42.85, QED 0.79
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccccc1
InChIKey: CXQRXNWHFCHDQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.4, ALogP 3.67, HBA 6, HBD 2, PSA 84.23, QED 0.43
Compound (SMILES): CCCCSc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(F)c1
InChIKey: FYYPULSILLMOJA-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 377.49, ALogP 6.12, HBA 4, HBD 0, PSA 30.71, QED 0.23
Compound (SMILES): Cc1ccccc1CSc1ccc(-c2cccs2)nn1
InChIKey: RCVACLSVPSWEJG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.44, ALogP 4.81, HBA 4, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)/C(=C\c1ccncc1)NC(=O)c1ccccc1
InChIKey: NLKOVOOVLHXJGZ-XDJHFCHBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.39, ALogP 3.49, HBA 3, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1NCC(=O)NN=C1CCCC1
InChIKey: QSOJRAJXJTUJCK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.77, ALogP 3.11, HBA 3, HBD 2, PSA 53.49, QED 0.83
Compound (SMILES): N#C/C(=C\c1ccc(Sc2ccccc2)o1)c1nc2ccccc2[nH]1
InChIKey: LKTMGZNIDGUQGK-WYMLVPIESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.41, ALogP 5.37, HBA 4, HBD 1, PSA 65.61, QED 0.51
Compound (SMILES): Fc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIKey: XVFNSYZYLPRJRZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 3.62, HBA 6, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): CCCOc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIKey: PFSHWYHTJARUPY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.43, ALogP 3.88, HBA 6, HBD 0, PSA 57.13, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)c1
InChIKey: FLVILDOCBMKHNL-UKTHLTGXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.3, ALogP 3.44, HBA 3, HBD 1, PSA 66.03, QED 0.68
Compound (SMILES): Cc1cc2nc(NC(=N)N)nc(C)c2cc1C
InChIKey: JFQDHSRWWLJCBV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.29, ALogP 1.86, HBA 3, HBD 3, PSA 87.68, QED 0.51
Compound (SMILES): CSc1oc(-c2ccccc2)nc1C(N)=O
InChIKey: GDPWRAFBENRFGG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.28, ALogP 2.16, HBA 4, HBD 1, PSA 69.12, QED 0.83
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1F
InChIKey: UYUHZMZNMSRUPI-LDADJPATSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.43, ALogP 5.35, HBA 4, HBD 1, PSA 70.93, QED 0.44
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1
InChIKey: UNGWWNOXECZEMK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.34, ALogP 3.35, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Cc1ccccc1CNC(=O)c1oc2c(c1C)-c1[nH]ncc1CC2
InChIKey: KGOKCBRZBBEYBE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 3.32, HBA 3, HBD 2, PSA 70.92, QED 0.78
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(C)NCCN1CCNCC1
InChIKey: UDVLXVKLNWJVCX-GIJQJNRQSA-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 307.53, ALogP 3.34, HBA 3, HBD 2, PSA 27.3, QED 0.61
Compound (SMILES): Cl.Oc1ccccc1Nc1nc(NCc2ccccc2)c2ccccc2n1
InChIKey: XCWBCGKRRGTTGY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 4.69, HBA 5, HBD 3, PSA 70.07, QED 0.46
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1
InChIKey: YOHKWEFKBJNRBR-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 281.27, ALogP 2.6, HBA 5, HBD 0, PSA 78.03, QED 0.53
Compound (SMILES): O=C(N/C(=C/C=C/c1ccccc1)C(=O)N1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: RZFODZWMXIGJKS-WDECGGBJSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  258 nM (pChEMBL 6.5879998207092285)
Descriptors: MW 405.45, ALogP 3.93, HBA 4, HBD 1, PSA 92.55, QED 0.34
Compound (SMILES): c1ccc(Cc2nc3c(N4CCNCC4)cccc3[nH]2)cc1
InChIKey: YTVICZASURPPDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 292.39, ALogP 2.56, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): CN1CCN(c2cccc3[nH]c(C(=O)c4ccccc4)nc23)CC1
InChIKey: HKKDOFOWGCCUNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 320.4, ALogP 2.55, HBA 4, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): CN1CCN(c2cccc3[nH]c(Cc4ccccc4)nc23)CC1
InChIKey: XNQNBYVDOBUBNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 306.41, ALogP 2.91, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): c1ccc2c(Cc3nc4c(N5CCNCC5)cccc4[nH]3)cccc2c1
InChIKey: QGBIJZJXSDKKSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 342.45, ALogP 3.72, HBA 3, HBD 2, PSA 43.95, QED 0.6
Compound (SMILES): Fc1ccc(-c2nc3ccccc3nc2-c2ccncc2)cc1
InChIKey: FNBHMLCCTFZWSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by nonradioactive JNK3 assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 301.32, ALogP 4.5, HBA 3, HBD 0, PSA 38.67, QED 0.55
Compound (SMILES): O=C(c1nc2c(N3CCNCC3)cccc2[nH]1)c1cccc2ccccc12
InChIKey: YOHBTWUHPBXBAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 356.43, ALogP 3.36, HBA 4, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): CN1CCN(c2cccc3[nH]c(C(=O)c4cccc5ccccc45)nc23)CC1
InChIKey: RWYIFLFDQKYUEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 370.46, ALogP 3.7, HBA 4, HBD 1, PSA 52.23, QED 0.56
Compound (SMILES): CN1CCN(c2cccc3[nH]c(C(=O)c4ccc5ccccc5c4)nc23)CC1
InChIKey: PTBOVUSHOQDOMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 370.46, ALogP 3.7, HBA 4, HBD 1, PSA 52.23, QED 0.56
Compound (SMILES): CCCc1nc2c(C)cccc2n1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)OCC)cc1
InChIKey: JLNDFPWHZBHHAB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha assessed as receptor transactivation by reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 500.64, ALogP 6.32, HBA 6, HBD 0, PSA 62.58, QED 0.21
Compound (SMILES): CN1CCN(c2cccc3[nH]c(Cc4cccc5ccccc45)nc23)CC1
InChIKey: DZCOFFSCUNYLGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 356.47, ALogP 4.06, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): c1ccc2cc(Cc3nc4c(N5CCNCC5)cccc4[nH]3)ccc2c1
InChIKey: LUCKOIPIDNSDGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 342.45, ALogP 3.72, HBA 3, HBD 2, PSA 43.95, QED 0.6
Compound (SMILES): CN1CCN(c2ccc3[nH]c(C(=O)c4ccccc4)nc3c2)CC1
InChIKey: ROBSAPBLDQSRBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 320.4, ALogP 2.55, HBA 4, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): c1ccc(Cc2nc3cc(N4CCNCC4)ccc3[nH]2)cc1
InChIKey: AQDOKZUTZTUMSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 292.39, ALogP 2.56, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): O=C(c1ccccc1)c1nc2c(N3CCNCC3)cccc2[nH]1
InChIKey: FZBMMXWYKQENCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 306.37, ALogP 2.2, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): CN1CCN(c2ccc3[nH]c(Cc4ccccc4)nc3c2)CC1
InChIKey: QSRZOCWYBAMMSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 306.41, ALogP 2.91, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): c1ccc2c(Cc3nc4cc(N5CCNCC5)ccc4[nH]3)cccc2c1
InChIKey: ZAPRICXOFXFLFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 342.45, ALogP 3.72, HBA 3, HBD 2, PSA 43.95, QED 0.6
Compound (SMILES): CN1CCN(c2ccc3[nH]c(C(=O)c4cccc5ccccc45)nc3c2)CC1
InChIKey: DJDWNLPZBBYTNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 370.46, ALogP 3.7, HBA 4, HBD 1, PSA 52.23, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3[nH]c(Cc4cccc5ccccc45)nc3c2)CC1
InChIKey: MCABVSJBYCADRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 356.47, ALogP 4.06, HBA 3, HBD 1, PSA 35.16, QED 0.6
Compound (SMILES): CN1CCN(c2ccc3[nH]c(C(=O)c4ccc5ccccc5c4)nc3c2)CC1
InChIKey: VQCQZUUOIGMHEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 370.46, ALogP 3.7, HBA 4, HBD 1, PSA 52.23, QED 0.56
Compound (SMILES): c1ccc2cc(Cc3nc4cc(N5CCNCC5)ccc4[nH]3)ccc2c1
InChIKey: LVIVSXZSQFOYOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 342.45, ALogP 3.72, HBA 3, HBD 2, PSA 43.95, QED 0.6
Compound (SMILES): Cc1ccccc1Cn1cc(NC(=O)c2cc(-c3cccs3)on2)cn1
InChIKey: GEVLBWGIVGGVHL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 4.21, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2
InChIKey: BADRXCZZUGMXDN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.32, ALogP 3, HBA 4, HBD 0, PSA 24.94, QED 0.79
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2C1=O
InChIKey: HAVBXXSEEKCGAT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.39, ALogP 2.31, HBA 5, HBD 1, PSA 77.1, QED 0.88
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KNXVLQFHABMUAV-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.79, ALogP 1.8, HBA 5, HBD 2, PSA 118.41, QED 0.59
Compound (SMILES): c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIKey: WBVHPGIBBFVLKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1R expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation by beta-galactosidase based complementation immunoassay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.37, ALogP 3.8, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): C/C(Cl)=C/Cc1c(C)nc2c(ccc3ccccc32)c1O
InChIKey: LZGLSNOSGGDQJB-XFFZJAGNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.79, ALogP 5.09, HBA 2, HBD 1, PSA 33.12, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2Sc2ccc(F)cc2)cc1OC
InChIKey: CTVWIVNUGCNAIM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 586.75, ALogP 5.63, HBA 6, HBD 1, PSA 84.94, QED 0.33
Compound (SMILES): O=C(COc1ccccc1)Nc1nccs1
InChIKey: QNBZNRVJFQWVPB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 234.28, ALogP 2.16, HBA 4, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): C=CCNC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: IDWNGYCBOHLITE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.39, ALogP 1.78, HBA 4, HBD 1, PSA 61.65, QED 0.4
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCc4cc(C)ccc4C)ncnc32)cc1
InChIKey: KEJLFKFXGPPPCZ-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 465.62, ALogP 7.4, HBA 5, HBD 0, PSA 39.94, QED 0.19
Compound (SMILES): CCOc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: MATPYEQHJKYWGO-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 382.51, ALogP 3.99, HBA 7, HBD 1, PSA 66.41, QED 0.81
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCCn2c(=S)[nH]c3ccsc3c2=O)CC1
InChIKey: DZCKCVPKNNUAHS-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 424.55, ALogP 2.59, HBA 7, HBD 1, PSA 87.64, QED 0.57
Compound (SMILES): Cc1nn(-c2cc(N3CCOCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12
InChIKey: JMWBBLCSAAETQR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.38, ALogP 2.44, HBA 7, HBD 0, PSA 90.5, QED 0.52