lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)cc1
InChIKey: XYVCBJCWCZMBGD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.58, ALogP 5.49, HBA 6, HBD 1, PSA 59.29, QED 0.43
Compound (SMILES): CC#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]21C
InChIKey: VKHAHZOOUSRJNA-MKNNCVFRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): CNC(=S)N(C)CCc1cc2c(c(OC)c1C=C1C(=O)NC(=O)NC1=O)OCO2
InChIKey: UDMCBZSWIQMBOA-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 420.45, ALogP 0.15, HBA 7, HBD 3, PSA 118.23, QED 0.35
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=N)N2O1
InChIKey: DUUDZJFLZHXQIR-OTHHCBNDSA-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 364.38, ALogP 3.68, HBA 4, HBD 1, PSA 70.68, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccco1
InChIKey: JFPQEWHDJJTEEO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 314.32, ALogP 2.51, HBA 5, HBD 2, PSA 84.48, QED 0.56
Compound (SMILES): CCCN1CCN(C(c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2C(C)(C)C)CC1
InChIKey: IYDJWXARYBWKNH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.55, ALogP 2.53, HBA 10, HBD 1, PSA 101.66, QED 0.62
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c(C)c1
InChIKey: IAPZEVVXHHFINT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.41, ALogP 4.52, HBA 5, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)/C(=C/c1ccncc1)n1cncn1
InChIKey: RWGVZBKPILHLAJ-WQLSENKSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.31, ALogP 2.29, HBA 5, HBD 0, PSA 60.67, QED 0.79
Compound (SMILES): COc1cccc(CNc2ccc([N+](=O)[O-])cc2Cl)c1O
InChIKey: RTLZOBRZHORAJW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.72, ALogP 3.57, HBA 5, HBD 2, PSA 84.63, QED 0.65
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCCOc3cc(=O)n(C)c4ccccc34)CC2)c1
InChIKey: ASDHFEIMNBBHQM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.55, ALogP 3.66, HBA 5, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCOc2ccc(Cl)cc21
InChIKey: XBFFYIMXJLNKGW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.87, ALogP 3.9, HBA 6, HBD 0, PSA 81.87, QED 0.64
Compound (SMILES): C[N+]1(CC2COC(c3ccco3)O2)CCCCC1.[I-]
InChIKey: CAKKISJRDRJMQM-UHFFFAOYSA-M
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 252.33, ALogP 2.32, HBA 3, HBD 0, PSA 31.6, QED 0.77
Compound (SMILES): COc1ccc(C2=CC(c3ccc(N(C)C)cc3)n3nnnc3N2)cc1
InChIKey: WFSRYAPBXCVYGX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 348.41, ALogP 2.8, HBA 7, HBD 1, PSA 68.1, QED 0.78
Compound (SMILES): S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccc(Br)cc1
InChIKey: IMMYIGPZJIVKNU-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 467.39, ALogP 5.69, HBA 4, HBD 2, PSA 51.11, QED 0.36
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)cc1
InChIKey: LTGJJOLOFIAMQW-UVTDQMKNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.43, ALogP 3.61, HBA 5, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): CCCCCCCCOC(=O)C[N+](C)(C)C/C=C(/C)Cl.[Br-]
InChIKey: SWZKYDDGXNJKCB-PNCOJPCNSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.88, ALogP 4.11, HBA 2, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NCc2ccco2)c1
InChIKey: PGRYVKCVCUIGQC-ZHZULCJRSA-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 501.57, ALogP 3.61, HBA 7, HBD 1, PSA 121.23, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2snc3ccc(Cl)cc23)cc1C
InChIKey: FAXNSPPOTHZMIX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.81, ALogP 4.82, HBA 3, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CC(Cc1ccccc1)NC(=O)CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)COC(C)(C)C3
InChIKey: NJIMZHHUSRAZHP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 514.65, ALogP 4.47, HBA 7, HBD 1, PSA 86.11, QED 0.29
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: OSQYWIUCLNFFMI-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 437.49, ALogP 3.99, HBA 4, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): CCCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC
InChIKey: NSPARTVTMCPWJO-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 327.38, ALogP 3.75, HBA 5, HBD 0, PSA 53.6, QED 0.69
Compound (SMILES): COc1ccc(OC(=O)c2ccc(Cl)cc2)c(C(C)=O)c1
InChIKey: BQRZEELNPPATAP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.73, ALogP 3.77, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccccc2)cn1
InChIKey: TWKTUGFFHGERFN-VQHVLOKHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.29, ALogP 2.74, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc12
InChIKey: MBJYBMLJGJSGJE-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 463.54, ALogP 2.59, HBA 8, HBD 1, PSA 107.06, QED 0.6
Compound (SMILES): C=CCNc1nc(N)c(C(=C(C#N)C#N)c2ccc(Br)cc2)s1
InChIKey: MGOZBTCZLJXBRQ-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 386.28, ALogP 3.93, HBA 6, HBD 2, PSA 98.52, QED 0.6
Compound (SMILES): CC(CCc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: DMYHGQCQFUINQR-SDNWHVSQSA-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 313.83, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CCN1/C(=C2\C(=O)N(C)C(=S)N2C)C=Cc2ccccc21
InChIKey: XYZYTOMDQIUYSV-BUHFOSPRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.4, ALogP 2.44, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CCOc1cc(C=NNC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)ccc1OCC(=O)O
InChIKey: VBJGTPSNFOGRFY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 530.61, ALogP 5.49, HBA 8, HBD 3, PSA 122.14, QED 0.17
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: OQYWMOXYTFWQFX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.39, ALogP 3.85, HBA 5, HBD 1, PSA 84.71, QED 0.65
Compound (SMILES): CCN1c2cccc3cccc(c23)S1(=O)=O
InChIKey: FMQSQMHNQGKEMO-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 233.29, ALogP 2.37, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): Cc1ccc2c(Cl)c(C(=O)NCC3CCCO3)sc2c1
InChIKey: LAOCYNSMGHHRAH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 309.82, ALogP 3.77, HBA 3, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): COc1ccc(-n2c(-c3ccc(Br)cc3)nc(=S)c3c2CCCC3)cc1
InChIKey: DRDNAUIXNRGAKW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.37, ALogP 5.92, HBA 4, HBD 0, PSA 27.05, QED 0.49
Compound (SMILES): Cc1ccc(-n2c(O)nc3c(C(N)=O)nc(-c4ccc(C)o4)nc32)cc1
InChIKey: LVUUMIFXOMCNKZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.35, ALogP 2.5, HBA 7, HBD 2, PSA 120.06, QED 0.59
Compound (SMILES): COC(=O)CCSCc1cn2cc(Cl)ccc2n1
InChIKey: RBECBLWYAJVRTM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.77, ALogP 2.78, HBA 5, HBD 0, PSA 43.6, QED 0.63
Compound (SMILES): COC(=O)C(C)N(C#N)c1nc(C)nc(C)n1
InChIKey: ZYJPTPAMMXWJQT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 235.25, ALogP 0.34, HBA 7, HBD 0, PSA 92, QED 0.42
Compound (SMILES): CC1CCN(c2c(NCc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)c(=O)c2=O)CC1
InChIKey: GTNYZEAFRNOSKR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.98, ALogP 3.76, HBA 5, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(=O)c2cccs2)cc1
InChIKey: YVTAAVTXKUSZKU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 > 687 nM (pChEMBL 6.163000106811523)
Descriptors: MW 289.36, ALogP 2.85, HBA 5, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3)C2=O)cc(OC)c1OC
InChIKey: DBOFRGFJLJOQHT-YVLHZVERSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.53, ALogP 3.26, HBA 8, HBD 2, PSA 97.33, QED 0.37
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: DYYJAZKIGMWODY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.93, ALogP 6.4, HBA 5, HBD 0, PSA 46.34, QED 0.36
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2F)n1)OCC(=O)c1ccccc1
InChIKey: VZQZSJDXWARDDK-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 340.31, ALogP 1.91, HBA 7, HBD 0, PSA 86.97, QED 0.5
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(c3ccccn3)C2)CC1
InChIKey: DRDGMKZAKNXKQA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.44, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): CSc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1
InChIKey: JSFRTDGXPAHUAX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.52, ALogP 3.22, HBA 4, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): O=C(CNC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIKey: TYLIBWNBGDPQKP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.51, ALogP 3.4, HBA 5, HBD 3, PSA 113.18, QED 0.33
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(OC2CCN(S(=O)(=O)N(C)C)CC2)cc1
InChIKey: ZVDFAYQMGHUATF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.55, ALogP 2.35, HBA 4, HBD 0, PSA 70.16, QED 0.75
Compound (SMILES): CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: FNROFCMXKDMRII-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.81, ALogP 5.06, HBA 3, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)Nc1ccccn1
InChIKey: BMYHYBZRMXACAK-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for inhibitors of Wee1 degradation: dose response cell-based assay to identify inhibitors of cyclin B degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 277.78, ALogP 4.07, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): COc1cc(/C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChIKey: VABYUUZNAVQNPG-FPLPWBNLSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.34, ALogP 2.04, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Fc1ccc(Br)cc1C1C=C(c2ccc(Br)cc2)Nc2ncnn21
InChIKey: FEAZABUGTHFEJX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.11, ALogP 5, HBA 4, HBD 1, PSA 42.74, QED 0.6
Compound (SMILES): CCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIKey: NRUIJZZBQQZHSB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 294.43, ALogP 3.87, HBA 5, HBD 1, PSA 37.79, QED 0.73
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(C)on3)n2)cc1
InChIKey: YGZJDJMLUFFBNB-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3836 nM (pChEMBL 5.420000076293945)
Descriptors: MW 296.33, ALogP 2.79, HBA 5, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)CC(=O)Nc1ccccc1OC
InChIKey: WCOWMUUSCRWRRT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.53, ALogP 3.58, HBA 8, HBD 1, PSA 95.34, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1)c1ccc(Br)o1
InChIKey: FCNHEHQDHPEFRJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.3, ALogP 4.74, HBA 5, HBD 1, PSA 71.26, QED 0.65
Compound (SMILES): Cc1cnc(NC(=O)c2cc3ccccc3o2)s1
InChIKey: IIXKKSDAQNQABI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 258.3, ALogP 3.45, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC(=O)c1ccccc1-c1csc2ncnc(Sc3nnnn3C)c12
InChIKey: ZKZSTXBCQNKWMX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f1(ATP) assay
Measurement: AC50 = 31620 nM (pChEMBL 4.5)
Descriptors: MW 368.45, ALogP 3.24, HBA 9, HBD 0, PSA 86.45, QED 0.4
Compound (SMILES): Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2
InChIKey: QQMVXUYSDBXPIN-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 346.46, ALogP 5.28, HBA 4, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCCN(Cc4nccs4)C3)CC2)cc1
InChIKey: FTBNTGNAFXIZQM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.53, ALogP 3.67, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): COc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)Cn1nnc(-c2ccc(C)o2)n1
InChIKey: JQULRSFRGAXTQM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.48, ALogP 2.2, HBA 8, HBD 1, PSA 115.38, QED 0.62
Compound (SMILES): Cc1cnc(C(=O)OCC(=O)N2CCc3ccccc32)cn1
InChIKey: MHELTQBWMLRZJY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.31, ALogP 1.53, HBA 5, HBD 0, PSA 72.39, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(NC(=O)C(F)(F)F)CNC2=O
InChIKey: SGZWNPAIMZNPEF-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 10841 nM (pChEMBL 4.960000038146973)
Descriptors: MW 318.25, ALogP 1.17, HBA 4, HBD 2, PSA 76.66, QED 0.88
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1ccc(C)cc1
InChIKey: SUEJESRVIGEHJW-VAWYXSNFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 358.39, ALogP 3.77, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: VKPQWYGCJOYJHZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.31, ALogP 1.63, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCCO
InChIKey: SUGIUWFBWBPYSL-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 519.59, ALogP 4.86, HBA 8, HBD 1, PSA 106.28, QED 0.26
Compound (SMILES): COC(=O)Cc1nnc(S)nc1O
InChIKey: VTNROGASEJYGKL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 201.21, ALogP -0.42, HBA 7, HBD 2, PSA 85.2, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N(Cc2ccco2)C(C(N)=O)C(C)C)cc1
InChIKey: ICABHLHEBWMNSH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PGV04, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  57473 nM (pChEMBL 4.241000175476074)
Descriptors: MW 449.51, ALogP 3.69, HBA 5, HBD 2, PSA 114.87, QED 0.52
Compound (SMILES): CC(C)OC(=O)c1nnn(-c2nonc2N)c1CSc1ccccn1
InChIKey: BEYOQOUVIABFTO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.39, ALogP 1.49, HBA 11, HBD 1, PSA 134.84, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)N2CCCCC2)cc1
InChIKey: QMTLNFNTCKJVJE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.63, ALogP 4.21, HBA 4, HBD 1, PSA 47.02, QED 0.74
Compound (SMILES): O=C(O)C(S)[C@@H](S)C(=O)O
InChIKey: ACTRVOBWPAIOHC-ZILXKATJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 182.22, ALogP -0.25, HBA 4, HBD 4, PSA 74.6, QED 0.45
Compound (SMILES): COCCOC(=O)C1=C(C)N(c2ccccc2)C(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: ZULQKYRWBUJZGR-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 411.41, ALogP 3.33, HBA 6, HBD 1, PSA 111.01, QED 0.32
Compound (SMILES): CCOc1ccc(-c2cc(CCCC(=O)Nc3cccc(OC)c3)no2)cc1
InChIKey: MGSHIAIRIYECSG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 380.44, ALogP 4.71, HBA 5, HBD 1, PSA 73.59, QED 0.58
Compound (SMILES): CCOc1ccc2nc(Cl)c(C3CC(c4ccccc4)=NN3C(=O)c3cccs3)cc2c1
InChIKey: ISDHNTLTLPEJQF-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 461.97, ALogP 6.34, HBA 5, HBD 0, PSA 54.79, QED 0.33
Compound (SMILES): CCCCNC(=O)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: RFEBRBRUCPFXDH-FQEVSTJZSA-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 382.53, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Clc1ccc(Cl)c(Nc2ccnc(SCc3ccccc3)n2)c1
InChIKey: NMZQXFCSDNBWFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.29, ALogP 5.82, HBA 4, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): COc1ccc(N2C=C3C(=O)C(C)(OC(=O)C4CCCC4)C(=O)C=C3C=C2c2ccsc2)cc1
InChIKey: FTSKEEQFSWMNRC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.57, ALogP 5.07, HBA 7, HBD 0, PSA 72.91, QED 0.44
Compound (SMILES): Br.Nc1nc(-c2ccccc2)c(N=Nc2ccc(Cl)cc2)s1
InChIKey: SDSIWRYGQQYVNL-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 314.8, ALogP 5.46, HBA 5, HBD 1, PSA 63.63, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=Nc2ccccn2)cc1
InChIKey: DULNHHLNTIHORE-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 301.37, ALogP 3.29, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): CN1/C(=C\C(=O)Nc2cccc(Cl)c2)C(C)(C)c2ccccc21
InChIKey: PXCUZFLUFFSJBS-ATVHPVEESA-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 326.83, ALogP 4.59, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: BXXKRESPUSMTEI-FNORWQNLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): COc1ccc(Cl)cc1C(=O)N(Cc1nc(-c2cccc(C)c2)no1)C(C)C
InChIKey: ABYXKGBQBLVBCB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.88, ALogP 4.76, HBA 5, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): C=CCn1c(C)cc(C2=NN=C(NC(C)(C)C)SC2)c1C
InChIKey: HJPDRHFUOBDRSL-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 304.46, ALogP 3.49, HBA 5, HBD 1, PSA 41.68, QED 0.87
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3Cl)CC2)CC1
InChIKey: REFFMIHHDTZWMH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.99, ALogP 2.69, HBA 6, HBD 0, PSA 86.96, QED 0.69
Compound (SMILES): COc1ccc(NC(=S)NC(=O)CC(C)C)c(OC)c1
InChIKey: IUYNJYDRSBABKR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.39, ALogP 2.56, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: IGHACNHFXFQMMR-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 420.85, ALogP 3.54, HBA 6, HBD 1, PSA 108.93, QED 0.57
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c(N)n(CC2CC2)c1=O
InChIKey: UIYNMOYVKMXTJF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 544.41, ALogP 3.16, HBA 9, HBD 1, PSA 126.28, QED 0.29
Compound (SMILES): Cc1nonc1OCCCNc1ccc([N+](=O)[O-])cc1Cl
InChIKey: JMDGWNZNEMVRMI-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.71, ALogP 2.82, HBA 7, HBD 1, PSA 103.32, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1
InChIKey: QNUMCSUIAGXGGL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.37, ALogP 2.18, HBA 4, HBD 2, PSA 86.71, QED 0.9
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1nc(O)c2ccccc2n1
InChIKey: XXZCSFACWHPURM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.44, ALogP 3.78, HBA 6, HBD 1, PSA 84.78, QED 0.66
Compound (SMILES): CN(C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: FXOCHGDYWQBRJH-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 23860 nM (pChEMBL 4.619999885559082)
Descriptors: MW 452.49, ALogP 2.22, HBA 8, HBD 0, PSA 92.28, QED 0.53
Compound (SMILES): Cc1ccccc1NC1=NCC(c2ccc([N+](=O)[O-])cc2)S1
InChIKey: UZULWBMACAOYNU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 4.16, HBA 5, HBD 1, PSA 67.53, QED 0.68
Compound (SMILES): Cc1nc(SC(C(=O)c2ccccc2)c2ccccc2)nc2ccccc12
InChIKey: WSFZEPVAWSDMEE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.48, ALogP 5.65, HBA 4, HBD 0, PSA 42.85, QED 0.26
Compound (SMILES): O=C(NNC(=O)C1CCCCC1)c1cnccn1
InChIKey: PXCAGDXBYKLMER-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.29, ALogP 0.82, HBA 4, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): Cc1cc(C)c2oc(=O)cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: GSKDYWTUAIWEMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.48, ALogP 3.46, HBA 6, HBD 0, PSA 55.15, QED 0.62