lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1CCc1ccccc1.[Br-]
InChIKey: QAONLHFZGILYFO-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization after 10 mins by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.57, ALogP 4.53, HBA 2, HBD 0, PSA 8.29, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc(OC)cc2OC)cc1
InChIKey: GEOPKSGLHGUJHX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.49, ALogP 4.61, HBA 7, HBD 1, PSA 106.89, QED 0.39
Compound (SMILES): NNC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: NUNYWDGEXJZRQZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.26, ALogP 1.52, HBA 4, HBD 2, PSA 77.12, QED 0.51
Compound (SMILES): Cc1nc2cnc(N3CCOCC3)nc2n(CCc2ccccc2)c1=O
InChIKey: GFMNUNZUWKSLEL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 351.41, ALogP 1.57, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccc(Cl)c(N)c2)s1
InChIKey: OKTDVJOZYXVXQS-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 309.77, ALogP 3.33, HBA 5, HBD 1, PSA 69.39, QED 0.53
Compound (SMILES): CCCOc1ccc(C(=O)CCNc2ccc(C)c(Cl)c2)cc1
InChIKey: LWICIUXSYAKXRD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.84, ALogP 5.12, HBA 3, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): Cc1ccc(Nc2nc(O)c3c(n2)CCCC3)cc1
InChIKey: HVPALABMYVKRLD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.32, ALogP 3.11, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): COC(=O)c1c(NC(=O)CC2SC(N)=NC2=O)sc2c1CCC(C(C)(C)C)C2
InChIKey: NBJBGYVZDDHBBX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.56, ALogP 2.97, HBA 7, HBD 2, PSA 110.85, QED 0.72
Compound (SMILES): COc1cccc(/C=C2\Sc3ccc(C(=O)NCc4cccnc4)cc3N(C)C2=O)c1
InChIKey: IFNCRQKRWXPYJZ-UUYOSTAYSA-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 431.52, ALogP 4.13, HBA 5, HBD 1, PSA 71.53, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: RJZOMGNCKJOBPE-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 279.3, ALogP 2.81, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): O=C(O)c1ccc(N2Cc3ccccc3C2)cc1O
InChIKey: DFOUMKWDEKEKKG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.27, ALogP 2.61, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): CCN(CC)CC.Oc1c(Br)cc(C2NC(c3ccccc3)=NO2)cc1Br
InChIKey: XZZMJVGPFACONT-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 398.05, ALogP 3.9, HBA 4, HBD 2, PSA 53.85, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/c2ccc(Cl)cc2)cc1
InChIKey: LVBXAEJQHXFHAC-ZHACJKMWSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 286.76, ALogP 4.44, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Fc1ccc(-c2nnc3sc(C4COc5ccccc5O4)nn23)cc1
InChIKey: NHKJEYJACBRRFO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.37, ALogP 3.5, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): Cc1sc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)nc(O)c2c1C
InChIKey: JWXFOJJHFNTLGM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.68, ALogP 6.06, HBA 9, HBD 1, PSA 76.72, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1
InChIKey: XMDMAMVWPJFRRY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.38, ALogP 1.8, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): CN(C)C(=O)CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1
InChIKey: USYXJDSJDMFVLN-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 = 7512.3 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.5, ALogP 4.19, HBA 7, HBD 0, PSA 72.12, QED 0.47
Compound (SMILES): C=CCn1c(SCc2nc(O)c3c(-c4ccccc4)csc3n2)nnc1-c1ccccc1F
InChIKey: KYVAMJHDAAJKBO-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 475.57, ALogP 5.94, HBA 8, HBD 1, PSA 76.72, QED 0.23
Compound (SMILES): Cc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)c(C)c1
InChIKey: BFMNDFYLVCPKBK-DHDCSXOGSA-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 277.32, ALogP 3.68, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): CCn1c(C)nc2cc(C(=O)NNC(=O)Nc3ccc(Cl)cc3)ccc21
InChIKey: AYJAKCXTRZBMTI-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 371.83, ALogP 3.48, HBA 4, HBD 3, PSA 88.05, QED 0.62
Compound (SMILES): CCCn1nc2ccccc2c1P(=O)(N1CCOCC1)N1CCOCC1
InChIKey: DHJIOBQWVKWKQO-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 378.41, ALogP 1.93, HBA 5, HBD 0, PSA 59.83, QED 0.74
Compound (SMILES): Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: JHTBOVFZNCAYFZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): O=C(O)Cc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(C(=O)O)O2
InChIKey: LLRVIIZNKCRMGG-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.37, ALogP 2.37, HBA 5, HBD 2, PSA 121.21, QED 0.72
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1C
InChIKey: ZCVFDIOJHVODCZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.45, ALogP 2.35, HBA 6, HBD 0, PSA 79.54, QED 0.7
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12
InChIKey: XZBVNZSCZGJTMA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 441.28, ALogP 5.6, HBA 4, HBD 1, PSA 80.65, QED 0.42
Compound (SMILES): CCc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1
InChIKey: APGBVWZEIHDYNV-LDADJPATSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.55, ALogP 4.18, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): CCC1=NN2C(=N)/C(=C/c3c(C)nn(-c4ccccc4)c3Cl)C(=O)N=C2S1
InChIKey: IWCYENBWEJPXTF-PNZWKLPWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 46090 nM (pChEMBL 4.340000152587891)
Descriptors: MW 398.88, ALogP 3.86, HBA 6, HBD 1, PSA 86.7, QED 0.79
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)no1
InChIKey: LKSJZZSXJLKEIT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.45, ALogP 4.32, HBA 5, HBD 1, PSA 78.92, QED 0.88
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3ccccc3c2)no1
InChIKey: BBXRMYRMSRLARV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.37, ALogP 3.87, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CC1CCN(CCCNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: QXIBWINIROMDPX-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 394.52, ALogP 2.88, HBA 5, HBD 1, PSA 59.27, QED 0.68
Compound (SMILES): Cc1nc2sc(C(=O)O)c(N)c2c2c1COC(C)(C)C2
InChIKey: POWTZMPVRFFZOY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 292.36, ALogP 2.74, HBA 5, HBD 2, PSA 85.44, QED 0.84
Compound (SMILES): CCN1C(=O)/C(=C/Nc2ccccc2)N(c2ccccc2)C1=S
InChIKey: HGTDVAXKOZASRK-SSZFMOIBSA-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 323.42, ALogP 3.59, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: RVUSENCRKXEQTF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.27, ALogP 3.4, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1ccc(CCNC(=O)c2sc(=S)n(C)c2N)cc1
InChIKey: ZZFFPSIOODLYOM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 2.38, HBA 6, HBD 2, PSA 69.28, QED 0.83
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(-c2ccccc2O)n1-c1ccc(C)cc1
InChIKey: OZZBOUWJCBWIFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.47, ALogP 3.99, HBA 7, HBD 1, PSA 77.24, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(C2CCCC2)s1
InChIKey: CQRDDDXWKGYVQC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.9, ALogP 4.6, HBA 6, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): CC(C)CC(c1nnnn1C(C)C)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: TZHKRJCKNNDDAQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.94, ALogP 3.82, HBA 6, HBD 0, PSA 50.08, QED 0.77
Compound (SMILES): CCCSC1=C(C#N)C(c2ccccc2C)C(C(=O)OC)C(=O)N1
InChIKey: FCGYZQQVQOIDPU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.44, ALogP 2.88, HBA 5, HBD 1, PSA 79.19, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)no1
InChIKey: RAOGUIYRSFJVCY-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.4, ALogP 2.96, HBA 8, HBD 1, PSA 98.21, QED 0.53
Compound (SMILES): Cc1ccc(OCc2nnc(SCc3cc(O)nc4ccccc34)o2)cc1
InChIKey: GDRODLFQVMCOQC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.44, ALogP 4.5, HBA 7, HBD 1, PSA 81.27, QED 0.49
Compound (SMILES): Cc1cc2c3nonc3ccc2n1-c1ccccc1
InChIKey: LVQIYCDNKKYDRW-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 249.27, ALogP 3.48, HBA 4, HBD 0, PSA 43.85, QED 0.52
Compound (SMILES): O=C(OCc1csc(Nc2ccccc2)n1)c1ccc(Cl)cc1
InChIKey: GNURDSUHZNMDGV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 14336 nM (pChEMBL 4.840000152587891)
Descriptors: MW 344.82, ALogP 4.9, HBA 5, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): CN(C)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIKey: YFYMHEUFROPLBZ-MDZDMXLPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.31, ALogP 3.15, HBA 4, HBD 1, PSA 45.48, QED 0.66
Compound (SMILES): CCCCC(=O)Nc1ccc(C)c(O)c1
InChIKey: UBBQCCRJUFDRKT-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.27, ALogP 2.83, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): C=CCn1c(CCC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C
InChIKey: COQILBREVIHZCJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.03, ALogP 5.04, HBA 6, HBD 2, PSA 88.91, QED 0.31
Compound (SMILES): Cc1c(-c2nn(C)c(=O)c3ccccc23)oc2ccc(F)cc2c1=O
InChIKey: OJGFIJSOTGXACX-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.32, ALogP 3.15, HBA 5, HBD 0, PSA 65.1, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NC2=NN(c3ccccc3)CC2)c1
InChIKey: VWMRTSFEBGGSPM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.4, ALogP 4.63, HBA 3, HBD 2, PSA 39.99, QED 0.46
Compound (SMILES): COC(=O)c1cn(NC(=O)/C=C/c2cccc(OC)c2OC)c(=O)c2ccccc12
InChIKey: ZEGYBUYORGMQSU-VAWYXSNFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.41, ALogP 2.59, HBA 7, HBD 1, PSA 95.86, QED 0.5
Compound (SMILES): O=C(NCCO)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: PTAHPORWUPMHGE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.77, ALogP 2.29, HBA 5, HBD 2, PSA 76.38, QED 0.76
Compound (SMILES): O=C(CSc1ccccc1F)NC(=O)NCc1ccco1
InChIKey: KHDHHNXOEBMYIS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.33, ALogP 2.54, HBA 4, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1N
InChIKey: CTENAVZLUIFZJC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 300.24, ALogP 2.04, HBA 6, HBD 1, PSA 83.03, QED 0.88
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccccc2C)C2=C(O)CCCC2=N1
InChIKey: QYQLIKPVYVRRIX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 382.49, ALogP 4.56, HBA 6, HBD 1, PSA 82.68, QED 0.75
Compound (SMILES): Cc1snnc1C(=O)NC(=S)Nc1ccccc1
InChIKey: KIEPWQSLXDTDTP-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 278.36, ALogP 1.97, HBA 5, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: VXICDBYJGXJOPA-JCMHNJIXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.53, ALogP 3.98, HBA 6, HBD 1, PSA 88.6, QED 0.51
Compound (SMILES): O=C(C1CCCO1)N1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIKey: WQQUVOYAGTWXPT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.42, ALogP 2.37, HBA 4, HBD 1, PSA 53.01, QED 0.93
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCCC(C)C3)ccc12
InChIKey: PZXITPODVAZOPN-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 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): COc1ccc(-c2oc(NC(=O)CSc3nncn3C)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIKey: JBLCBTWLKVAQKG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 475.53, ALogP 4.36, HBA 9, HBD 1, PSA 115.2, QED 0.37
Compound (SMILES): COC(=O)CSc1nc2cc(OC)ccc2cc1C#N
InChIKey: VQCJKHVVHKVDCH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 288.33, ALogP 2.38, HBA 6, HBD 0, PSA 72.21, QED 0.64
Compound (SMILES): CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1
InChIKey: DAKHCIUKYFQQEU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.42, ALogP 4.19, HBA 4, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: JENJUGAPZIICFI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.47, ALogP 2.83, HBA 7, HBD 1, PSA 110.97, QED 0.58
Compound (SMILES): Cc1cccc(N=Nc2c(O)[nH]c3ccc(F)cc23)c1
InChIKey: ONRBWPMHVAEINQ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 269.28, ALogP 4.74, HBA 3, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=S)NC(=O)c1ccccc1)CC2
InChIKey: VHRQSVFBNQBDQC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.45, ALogP 2.78, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cnn3ccccc23)cc1
InChIKey: CDJFNGFYMWYIPZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 279.3, ALogP 2.79, HBA 4, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3n2)CC1
InChIKey: XHQZXOJAXGHTPJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.5, ALogP 3.67, HBA 6, HBD 1, PSA 66.93, QED 0.7
Compound (SMILES): O=C(COc1ccccc1Cl)c1ccc[nH]1
InChIKey: LPYDYIDOYRKNIJ-UHFFFAOYSA-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  14627 nM (pChEMBL 4.835000038146973)
Descriptors: MW 235.67, ALogP 2.93, HBA 2, HBD 1, PSA 42.09, QED 0.83
Compound (SMILES): COc1ccc(OC)c(Nc2nc(N)nc(-c3cc4ccccc4o3)n2)c1
InChIKey: HKAKSIDZHIMZEE-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 363.38, ALogP 3.63, HBA 8, HBD 2, PSA 108.32, QED 0.55
Compound (SMILES): Oc1ccccc1CNc1ncc(Br)cc1Br
InChIKey: KNZGJCCJDSVZTQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.03, ALogP 3.92, HBA 3, HBD 2, PSA 45.15, QED 0.87
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(Cl)cc1Cl
InChIKey: RPTBEJCGKVGUHU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.35, ALogP 4.44, HBA 6, HBD 0, PSA 76.15, QED 0.38
Compound (SMILES): COCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)cc2)n1
InChIKey: VZDKOZMMYWDIPL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.89, ALogP 3.41, HBA 6, HBD 0, PSA 47.48, QED 0.58
Compound (SMILES): Clc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1
InChIKey: SBWILTSWVMTIGK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.87, ALogP 6.24, HBA 5, HBD 0, PSA 51.81, QED 0.37
Compound (SMILES): O=C(NCCOc1ccccc1)C1CCCCC1
InChIKey: HMHKCGHCAYDCII-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.34, ALogP 2.76, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: CZUSITLIFNHQMO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.44, ALogP 4.38, HBA 3, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCSC1)c1ccco1
InChIKey: DEPIOUCUZMDKDH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.36, ALogP 3.13, HBA 5, HBD 1, PSA 60.06, QED 0.79
Compound (SMILES): N#CC1=C(N)Oc2cc3ccccc3cc2C1c1cccs1
InChIKey: CZQYJAVKKZOKOE-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 304.37, ALogP 4.12, HBA 4, HBD 1, PSA 59.04, QED 0.74
Compound (SMILES): Cc1cc(-c2cccs2)c2c(N)c(C(=O)c3ccc4c(c3)OCO4)sc2n1
InChIKey: TZVVPYZXGLGALB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.48, ALogP 4.88, HBA 7, HBD 1, PSA 74.44, QED 0.5
Compound (SMILES): COc1cc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc(OC)c1OC
InChIKey: GKMUNQBSDDBDID-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.45, ALogP 3.31, HBA 7, HBD 1, PSA 83.72, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(-c3cccs3)nc3nc4ccccc4nc32)cc1
InChIKey: VIJYHUYYAJEIMU-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 342.43, ALogP 5.01, HBA 5, HBD 0, PSA 43.6, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(CSc2nc(N)cc(O)n2)cc1
InChIKey: ASEDNWCJVUADNB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at partially inactivated human sodium channel Nav1.5 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.4, ALogP 3.35, HBA 5, HBD 2, PSA 72.03, QED 0.67
Compound (SMILES): N#Cc1c(NC(=O)/C=C/C(=O)O)sc2c1CCN(Cc1ccccc1)C2
InChIKey: OIOSNUJQWHDZQD-VOTSOKGWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.43, ALogP 2.76, HBA 5, HBD 2, PSA 93.43, QED 0.79
Compound (SMILES): Clc1ccc(CCNc2nc3ccccc3s2)cc1
InChIKey: CTFOAAMGTRXWMV-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.8, ALogP 4.6, HBA 3, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CCN(c1ccccc1)c1cc(NC)[n+](C)c(C)n1
InChIKey: JABSKGQQWUDVRU-UHFFFAOYSA-O
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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.36, ALogP 2.41, HBA 3, HBD 1, PSA 32.04, QED 0.85
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)[nH]c1-c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: XDXQZOAZROFXHY-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 443.53, ALogP 5.25, HBA 5, HBD 2, PSA 76.24, QED 0.4
Compound (SMILES): O=C1c2ccccc2NC(c2cccc(F)c2)N1Cc1ccco1
InChIKey: GSOJINZZMMXVMN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.34, ALogP 4.19, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): Cl.O=C(CCN(CCO)Cc1ccccc1)Nc1ccc(Br)cc1
InChIKey: BOABSECIFVDQRE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 17646 nM (pChEMBL 4.75)
Descriptors: MW 377.28, ALogP 3.27, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCOCC2)n1
InChIKey: LEOXTJRUFANINQ-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 473.47, ALogP 2.58, HBA 7, HBD 0, PSA 98.69, QED 0.57
Compound (SMILES): C[N+]1=Cc2cc3c(cc2CC1)OCO3
InChIKey: LGDCROILDUSHQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 190.22, ALogP 1.03, HBA 2, HBD 0, PSA 21.47, QED 0.57
Compound (SMILES): Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: HKBJSDNECZUKSR-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2333]
Measurement: IC50 = 12110 nM (pChEMBL 4.920000076293945)
Descriptors: MW 257.72, ALogP 3.32, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(N)n(-c3ccc(F)cc3)n2)cc1
InChIKey: XUYXSEVDAHKAQM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.31, ALogP 3.57, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c(C)n1Cc1cccs1
InChIKey: XSISDKUQXTVTJJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 393.47, ALogP 3.28, HBA 6, HBD 1, PSA 85.4, QED 0.41
Compound (SMILES): Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1
InChIKey: UQOOPIMXBSPVJI-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.67, ALogP 6.38, HBA 2, HBD 0, PSA 18.46, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-]
InChIKey: BHGKUERJFONDQF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: PPAR gamma Selectivity Assay For Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 404.4, ALogP 1.74, HBA 7, HBD 0, PSA 123.89, QED 0.42
Compound (SMILES): OC[C@@H]1[C@@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: XGFHEISWUSNRKE-NHCUHLMSSA-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 380.85, ALogP 4.85, HBA 3, HBD 1, PSA 35.83, QED 0.7
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)NC(=O)Nc3ccc(C)cc3C)n2N)cc1
InChIKey: WDFNHZBZZHFSSB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.5, ALogP 3.02, HBA 7, HBD 3, PSA 114.93, QED 0.44