lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccco1
InChIKey: KDVFQNOKIVNOAB-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 322.3, ALogP 4.48, HBA 4, HBD 1, PSA 68.27, QED 0.6
Compound (SMILES): O=C(CSCCO)Nc1ccc(C2CCCCC2)cc1
InChIKey: MLMYFSLCGJWPBN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.43, ALogP 3.4, HBA 3, HBD 2, PSA 49.33, QED 0.79
Compound (SMILES): O=C(c1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1)N1CCN(c2ccccc2F)CC1
InChIKey: QNZGUNGGVSEQRN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.55, ALogP 3.89, HBA 4, HBD 0, PSA 47.1, QED 0.56
Compound (SMILES): NCc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: XTFNBGUXOKGTDK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 2.95, HBA 3, HBD 1, PSA 52.05, QED 0.73
Compound (SMILES): Cc1cc(Br)ccc1NCc1ccccn1.O=C(O)C(=O)O
InChIKey: RHMNSLSTMMBZSZ-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.17, ALogP 3.76, HBA 2, HBD 1, PSA 24.92, QED 0.92
Compound (SMILES): CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1
InChIKey: PUMIUFUSJOVJKD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 358.47, ALogP 1.76, HBA 7, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): CCO.Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1
InChIKey: KEFLIPWUXAASFO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.41, ALogP 4.1, HBA 5, HBD 2, PSA 77.82, QED 0.58
Compound (SMILES): Cc1cnn(C(S)=NCc2ccc(Cl)cc2)c1
InChIKey: ZUJCUEIOIFKOOY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.77, ALogP 3.18, HBA 3, HBD 1, PSA 30.18, QED 0.5
Compound (SMILES): Cc1ccc(C(C)NC(=O)/C(C#N)=C\c2c(C)[nH]c3ccccc23)cc1
InChIKey: CRALVCOOXRQCDE-PDGQHHTCSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.43, ALogP 4.57, HBA 2, HBD 2, PSA 68.68, QED 0.54
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1Cl)Nc1ccc2c(c1)OCCO2
InChIKey: ZZPQJNOQWWXZFH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 403.85, ALogP 2.82, HBA 8, HBD 1, PSA 91.16, QED 0.65
Compound (SMILES): Cc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=C\c4ccc(N(C)C)cc4)C3=O)n2)cc1
InChIKey: ZWVNMDDIGJJGNI-JJIBRWJFSA-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 464.59, ALogP 6.02, HBA 5, HBD 0, PSA 48.8, QED 0.34
Compound (SMILES): S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCC1
InChIKey: CLLDGZJVIZEVBU-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.49, ALogP 4.49, HBA 3, HBD 0, PSA 17.4, QED 0.63
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccccc1Cl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: UPGUJBJVCUXPOL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 534.86, ALogP 3.93, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1F)N(Cc1ccco1)Cc1nnc(-c2ccccc2Br)o1
InChIKey: HZDPTKWJPKSCBT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.33, ALogP 4.62, HBA 6, HBD 0, PSA 89.44, QED 0.37
Compound (SMILES): O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccc(F)cc1
InChIKey: JZKNTPNSXNSIBW-DHZHZOJOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 306.34, ALogP 3.6, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(C(CCN)C2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: WUWIKNADHIFLGU-UHFFFAOYSA-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9989 nM (pChEMBL 5)
Descriptors: MW 275.44, ALogP 4.49, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): O=C1OC(/C(=C\Nc2ccc(F)cc2F)[N+](=O)[O-])c2ccccc21
InChIKey: PFXUTLXEJBWWDG-RIYZIHGNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.26, ALogP 3.41, HBA 5, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccc2ccccc2c1
InChIKey: SGXPMUXCSGOXQW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.83, ALogP 4.24, HBA 4, HBD 1, PSA 71.95, QED 0.59
Compound (SMILES): N#Cc1nc(-c2cccc3ccccc23)oc1NCCN1CCOCC1
InChIKey: KWBKEIGMVBUGGD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.41, ALogP 3.11, HBA 6, HBD 1, PSA 74.32, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1
InChIKey: DRXNUKRBLPIKII-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.58, ALogP 4.28, HBA 6, HBD 2, PSA 104.29, QED 0.56
Compound (SMILES): O=C(Nc1ccc2nc(C3CC3)n(Cc3ccc(F)cc3)c(=O)c2c1)c1ccco1
InChIKey: NGJSBDNGVRYJRC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.41, ALogP 4.31, HBA 5, HBD 1, PSA 77.13, QED 0.54
Compound (SMILES): COC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2
InChIKey: NDANZRMGMZZQKQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.52, ALogP 3.54, HBA 7, HBD 1, PSA 100.98, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)c1nc3ccccc3nc1n2CCN1CCOCC1
InChIKey: GGOHFJAXUJJYNI-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 346.43, ALogP 3.38, HBA 5, HBD 0, PSA 43.18, QED 0.57
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2ccc(N(C)C)cc2)n1
InChIKey: ANZQRJDEQQATQH-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 334.42, ALogP 3.83, HBA 5, HBD 1, PSA 50.28, QED 0.74
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccccn1
InChIKey: ZGUYTTMOZRBJOR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.47, ALogP 2.73, HBA 6, HBD 1, PSA 92.26, QED 0.74
Compound (SMILES): O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2ccccc21
InChIKey: FLEADOARBNMRPR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 547.58, ALogP 4.16, HBA 7, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): COc1cc(C(=O)Nc2nc3ccc(C)cc3s2)ccc1OCc1c(C)noc1C
InChIKey: PSDGPVYRRASWPG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.49, ALogP 5.05, HBA 7, HBD 1, PSA 86.48, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c(=O)n1CC2
InChIKey: RNYYLJRCLSSAOZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.4, ALogP 3.26, HBA 6, HBD 0, PSA 58.92, QED 0.71
Compound (SMILES): Cc1nc2c(c(=O)n1Cc1ccccc1Cl)c1nc3ccccc3nc1n2Cc1ccco1
InChIKey: LIBZEUIRMKLMMN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.91, ALogP 4.95, HBA 7, HBD 0, PSA 78.74, QED 0.38
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c1C
InChIKey: OPYAUPOLOMVWLO-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 361.46, ALogP 3.34, HBA 6, HBD 0, PSA 57.53, QED 0.56
Compound (SMILES): O=c1oc(/C=C/c2ccco2)nc2sc3c(c12)CCC3
InChIKey: PQBNFYQMPFQBEZ-VOTSOKGWSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  11918 nM (pChEMBL 4.923999786376953)
Descriptors: MW 285.32, ALogP 3.5, HBA 5, HBD 0, PSA 56.24, QED 0.72
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/C(C)=C/c3ccccc3)SC2=S)cc1
InChIKey: BPODIEMZYKITCO-QIROLCGISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.56, ALogP 4.68, HBA 5, HBD 1, PSA 66.48, QED 0.4
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccncc2)cc(C)c1Br
InChIKey: IIBZTYUIHARCEJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 335.2, ALogP 3.48, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CSc1nnc2c3cc(C)ccc3n(Cc3ccccc3)c2n1
InChIKey: HKXVOEHFQHSAGU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 320.42, ALogP 4.06, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): CC(Oc1ccc2oc3ccccc3c2c1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: HXTCBTUAWYBYMW-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.5, ALogP 5.44, HBA 3, HBD 1, PSA 51.47, QED 0.65
Compound (SMILES): Cn1c(=O)c2cc(NCc3ccccc3)nnc2n(C)c1=O
InChIKey: VUDLNGLFJBAUNI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.32, ALogP 0.64, HBA 7, HBD 1, PSA 81.81, QED 0.77
Compound (SMILES): O=C(c1noc2c1CCc1ccccc1-2)N1CCc2ccccc2C1
InChIKey: AFWYPXFMWSVCIU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.39, ALogP 3.64, HBA 3, HBD 0, PSA 46.34, QED 0.68
Compound (SMILES): Oc1c2c(nc3c(-c4ccccc4)cnn13)CCC2
InChIKey: IDBKFLBETKNKFG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 251.29, ALogP 2.59, HBA 4, HBD 1, PSA 50.42, QED 0.72
Compound (SMILES): CCCN(C(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: DXQIPLZMKHLJLK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.53, ALogP 2.77, HBA 6, HBD 2, PSA 101.19, QED 0.64
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: BKDDEVWWGWQIQU-FQEVSTJZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.41, ALogP 3.35, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): COc1ccc(Cn2nnnc2CN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: UGHSOPGSPAELQX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.54, ALogP 3.72, HBA 8, HBD 0, PSA 68.96, QED 0.47
Compound (SMILES): N#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccccc1
InChIKey: ASNDNIVCIYLZAQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.32, ALogP 3.9, HBA 6, HBD 1, PSA 87.63, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)N/C(=C(\C=C(/Cl)[N+](=O)[O-])[N+](=O)[O-])N2
InChIKey: WWDKFBRZHNTZKR-WTIVLTGYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.67, ALogP 2.64, HBA 6, HBD 2, PSA 110.34, QED 0.5
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)Nc1ccccc1
InChIKey: YGAALMCOWLXYRU-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 276.79, ALogP 3.83, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)c2cc3ccccc3cc2O)C1
InChIKey: MRZZJIANPBNXMB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.41, ALogP 3.21, HBA 4, HBD 1, PSA 66.84, QED 0.87
Compound (SMILES): CCCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIKey: BHOJDWFNIMMUMM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 281.32, ALogP 3.59, HBA 5, HBD 0, PSA 61.04, QED 0.71
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)O
InChIKey: LVKWYVRJCVWPCV-MFOYZWKCSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.92, ALogP 3.8, HBA 7, HBD 2, PSA 122.24, QED 0.54
Compound (SMILES): Cc1ccc(C2NC(=O)c3c(sc(C)c3C)N2)c(O)c1
InChIKey: MOSMWOVZLDTWJS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.37, ALogP 3.23, HBA 4, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): Cc1cnn(CCC(=O)NN=C(S)Nc2cccc(Cl)c2)c1
InChIKey: ONWHTXNSBCDJQY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.84, ALogP 2.66, HBA 4, HBD 3, PSA 71.31, QED 0.34
Compound (SMILES): Cc1cc(C)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
InChIKey: NLQGZVKXLTWART-DPLHUUCSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.57, ALogP 4.15, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CNc1ncnc2c3cc(OC)ccc3n(C)c12
InChIKey: PHCZZAPLQJTKLX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 242.28, ALogP 2.17, HBA 5, HBD 1, PSA 51.97, QED 0.75
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccccc4)cc23)cc1
InChIKey: PNOPBZAPRGROJH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.56, ALogP 6.75, HBA 5, HBD 1, PSA 69.68, QED 0.26
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccc3)no2)o1
InChIKey: ZXUVFPYUUUWWMK-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 291.1, ALogP 3.76, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): O=C(c1ccc(COc2ccc(F)cc2)o1)n1cccn1
InChIKey: ZHHGHWDAMAFEBL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 286.26, ALogP 2.88, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): CC(C)CC(=O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1
InChIKey: RHRSEZQUWLVSHO-MKMNVTDBSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 324.21, ALogP 4.2, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): Br.c1ccc(-c2cc3n(c2)CCc2ccccc2-3)cc1
InChIKey: BUBCYOBHFLKPHH-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 245.32, ALogP 4.38, HBA 1, HBD 0, PSA 4.93, QED 0.6
Compound (SMILES): CC1=C(C)C[S+]([O-])N(c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: FSFPBAKZIXJWSY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.41, ALogP 1.15, HBA 4, HBD 1, PSA 86.46, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3cnc(N(C)C)nc3n(C3CC3)c2=O)cc1
InChIKey: FRCGIQYPWFDFJZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 2.26, HBA 7, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): Cc1cc(/C=C(/C#N)c2cccc(F)c2)c(C)n1-c1cccnc1
InChIKey: SHQIVXLHSPWONZ-ZDLGFXPLSA-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 317.37, ALogP 4.69, HBA 3, HBD 0, PSA 41.61, QED 0.66
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(C2CC2)c1=O
InChIKey: ITBYRNJIFJOITB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.34, ALogP 0.24, HBA 7, HBD 1, PSA 75.94, QED 0.85
Compound (SMILES): O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O
InChIKey: HRYIDVZLDQBLFF-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 356.37, ALogP -0.72, HBA 7, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(N/C=C(\C#N)c3nc4cc(Cl)ccc4o3)cc2)nc(OC)n1
InChIKey: YHZAOWPSFDJPIA-OUKQBFOZSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 512.94, ALogP 4.07, HBA 10, HBD 2, PSA 152.26, QED 0.33
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCc1ccc2c(c1)OCO2
InChIKey: WAOOVGXHJSXCRF-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 422.39, ALogP 2.73, HBA 7, HBD 2, PSA 116.1, QED 0.56
Compound (SMILES): CC1=C(SCCC#N)S/C(=C2\SC(C)=C(SCCC#N)S2)S1
InChIKey: WZGZKOJPIUYGCY-BUHFOSPRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.68, ALogP 6.74, HBA 8, HBD 0, PSA 47.58, QED 0.45
Compound (SMILES): COc1ccc(CCNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OC
InChIKey: NYKHZQZVEDDAKR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.57, ALogP 3.52, HBA 8, HBD 1, PSA 75.64, QED 0.69
Compound (SMILES): O=c1c(=NNc2ccccc2Cl)c(=O)c2ccccc12
InChIKey: OFJOYDJTXCDYHM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.7, ALogP 2.02, HBA 4, HBD 1, PSA 58.53, QED 0.73
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2CC)c1
InChIKey: IDTMOBIUVFKTDH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.55, ALogP 4.25, HBA 7, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1
InChIKey: RTAIKKNPIZCXMR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.42, ALogP 1.53, HBA 7, HBD 1, PSA 118.54, QED 0.7
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc12
InChIKey: KIOQMKSRJBIIET-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.41, ALogP 2.81, HBA 5, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): C=CCNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: RTEQUIPYSDUEKA-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 51250 nM (pChEMBL 4.289999961853027)
Descriptors: MW 261.31, ALogP 3.32, HBA 5, HBD 1, PSA 68.06, QED 0.51
Compound (SMILES): O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: DNQFKJQJWLOPJZ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.89, ALogP 3.93, HBA 5, HBD 2, PSA 106.27, QED 0.46
Compound (SMILES): COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)Oc1ccccc1
InChIKey: JIILACLXESEYLN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.36, ALogP 3.58, HBA 6, HBD 2, PSA 98.88, QED 0.67
Compound (SMILES): COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccccc1Cl
InChIKey: KMEAWFMULUJRPB-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.76, ALogP 2.48, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): O=C(c1cnccn1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: YEYLNZGNOUNHSC-VWLOTQADSA-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 398.51, ALogP 4.28, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): CN=C(S)Nc1ccc(Nc2ccccc2)cc1
InChIKey: GIDBMBDZOLMSNT-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.36, ALogP 3.76, HBA 2, HBD 3, PSA 36.42, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
InChIKey: DRVPWUQBSJLTMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.98, ALogP 4.69, HBA 7, HBD 2, PSA 106.35, QED 0.4
Compound (SMILES): O=c1oc2ccccc2cc1-c1cn2cccnc2n1
InChIKey: REOYRGRFFIRARM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.26, ALogP 2.5, HBA 5, HBD 0, PSA 60.4, QED 0.49
Compound (SMILES): c1ccc2c(c1)ncn2CCC1CCCCC1
InChIKey: BVDLXHAVILXVAF-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 228.34, ALogP 4.01, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): CCc1c(C)nc2ncnn2c1NCCc1ccc(OC)cc1
InChIKey: MJLCBZGLWGWHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.39, ALogP 2.66, HBA 6, HBD 1, PSA 64.34, QED 0.76
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2nc3n(n2)C(C(F)F)CC(C)N3)sc2c1CCCC2
InChIKey: KRKDZBUUHMMWIJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.49, ALogP 3.66, HBA 8, HBD 2, PSA 98.14, QED 0.69
Compound (SMILES): CC(=O)[C@]1(O)CC[C@@H]2[C@H]3C[C@@H](C)C4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C
InChIKey: VSGTWMOZGFNRPM-XYBBOFLFSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.49, ALogP 3.06, HBA 4, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): FC(F)(F)c1ccc(NC(S)=NCc2ccccc2)cc1
InChIKey: LEDZWWUAKQLVCK-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 310.34, ALogP 4.6, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CCOC(=O)c1cc(C(=O)Nc2cccc(C)c2)nn1C
InChIKey: AOTZXGHZCOLKON-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.32, ALogP 2.16, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1
InChIKey: BPGLPAIFJLXHAK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 401.92, ALogP 3.71, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): CSc1ccc(C2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1
InChIKey: ABIJROWADOHEER-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.51, ALogP 4.71, HBA 5, HBD 1, PSA 70.12, QED 0.77
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3)CC2)nc(-n2nc(C)cc2C)n1
InChIKey: FBQWJGAANBICJK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.45, ALogP 2.91, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): COC(=O)c1cc(C)nc2c(C)cc3[nH]c4ccccc4c3c12
InChIKey: OYZOBBJVKHUJKS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.35, ALogP 4.27, HBA 3, HBD 1, PSA 54.98, QED 0.53
Compound (SMILES): Cc1ccc(C)c(NC(S)=NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c1
InChIKey: CAUFRMPZPMZEQG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.88, ALogP 6.21, HBA 2, HBD 3, PSA 53.49, QED 0.17
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)C1/C=C/c1ccccc1
InChIKey: KIVUUBNESBDMRQ-IBLBWARMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.46, ALogP 4.77, HBA 5, HBD 1, PSA 68.12, QED 0.4
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NC3CCCc4ccccc43)c(C)o2)cc1
InChIKey: XKNNMQRTRGIVJH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.55, ALogP 5.09, HBA 5, HBD 1, PSA 64.36, QED 0.57
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: UFRWYJPCKJQGLO-IZZDOVSWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.39, ALogP 4.01, HBA 5, HBD 0, PSA 53.99, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C\c2ccc(N3CCOCC3)o2)cc1
InChIKey: OPFHMTJHUZNTPZ-OWBHPGMISA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 1577 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.38, ALogP 2.67, HBA 6, HBD 1, PSA 87.73, QED 0.66
Compound (SMILES): CCOC(=O)C(O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(C)c1)C(F)(F)F
InChIKey: HNJFNNBIALTGRO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 509.33, ALogP 4.74, HBA 5, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): CCCCC(CC)Cn1c2nc3ccccc3nc2c2c(=N)oc(C)nc21
InChIKey: NKQWDOUKDKCFPN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.47, ALogP 4.73, HBA 6, HBD 1, PSA 80.59, QED 0.54