lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2ccc(C)c(F)c2)c1C
InChIKey: JZGAPMVJKXESFG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 346.4, ALogP 3.83, HBA 3, HBD 2, PSA 71.19, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(C)c2)c1
InChIKey: BXIZHAXEMYPDDG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.47, ALogP 5.83, HBA 3, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIKey: VFMPCNWWYIQPCN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.14, ALogP 3.69, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): COc1ccccc1C[C@@H](Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1
InChIKey: FQFJIJMMCVBRBL-KRWDZBQOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.47, ALogP 5.02, HBA 3, HBD 2, PSA 66.59, QED 0.43
Compound (SMILES): Cc1cc(O)nc(SCCCOc2ccccc2Cl)n1
InChIKey: SRMXSWLVQSWBAA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.81, ALogP 3.71, HBA 5, HBD 1, PSA 55.24, QED 0.5
Compound (SMILES): Cc1sc2nc(C3CC3)nc(NCCNS(C)(=O)=O)c2c1C
InChIKey: DOFJOAXPUOQJPL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.47, ALogP 2.15, HBA 6, HBD 2, PSA 83.98, QED 0.79
Compound (SMILES): OCC1(Cc2ccccc2)CCCN(Cc2c[nH]nc2-c2ccccc2)C1
InChIKey: ZOFNSRXPQSBGAM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.49, ALogP 3.89, HBA 3, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(ccn5C)c4)cc23)c1
InChIKey: DPARJTSHQJZAHS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.48, ALogP 5.71, HBA 4, HBD 1, PSA 42.74, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(CC(=O)NCC3(N4CCCCC4)CCCCC3)CC2)c1C
InChIKey: XATLIJMVJCXXJM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 483.7, ALogP 3.16, HBA 5, HBD 2, PSA 67.92, QED 0.59
Compound (SMILES): NC1=NC(=O)C2(COC(c3cccc([N+](=O)[O-])c3)OC2)S1
InChIKey: WYZOOEYBMPPUEK-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 309.3, ALogP 0.97, HBA 7, HBD 1, PSA 117.05, QED 0.64
Compound (SMILES): Cc1cc(C)n(-c2nnc(O)c3ccccc23)n1
InChIKey: CGAXZDLZXWOCKR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 240.27, ALogP 2.14, HBA 5, HBD 1, PSA 63.83, QED 0.71
Compound (SMILES): COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIKey: ZXXNVUWIIMSIBJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.46, ALogP 1.12, HBA 7, HBD 2, PSA 119.64, QED 0.56
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: ZIVNRDKNFPSGPN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.72, ALogP 3.46, HBA 4, HBD 1, PSA 89.31, QED 0.4
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(N2CCCC2)c(NC(=O)NCc2ccc(C)cc2)c1
InChIKey: LQLFXZRZJKJDIM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 472.59, ALogP 4.86, HBA 4, HBD 3, PSA 82.7, QED 0.44
Compound (SMILES): CCC(C)c1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1SC
InChIKey: ISHFCLFRCOONAQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.56, ALogP 4.43, HBA 4, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NCc3ccc(C)cc3)nc3[nH]nc(C)c3c2=N)cc1
InChIKey: CUFDHRDAXLEUBS-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 448.55, ALogP 3.26, HBA 7, HBD 3, PSA 108.68, QED 0.3
Compound (SMILES): C/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: OGLZJGGVPOZKKC-ONEGZZNKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.35, ALogP 3.56, HBA 4, HBD 1, PSA 72.3, QED 0.69
Compound (SMILES): Cc1ccc(O)c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: FWVFZTVGXVKMPS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.84, ALogP 2.61, HBA 4, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C(c1ccco1)N(C(=O)c1csnn1)c1ccccc1
InChIKey: OLPDUYVOXGTERX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 462.49, ALogP 3.56, HBA 8, HBD 1, PSA 106.79, QED 0.45
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CC(=O)NC(C)C)nc(C)c3c2C)cc1
InChIKey: OYLDCDXOWRCDNF-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 353.43, ALogP 2.03, HBA 6, HBD 1, PSA 81.81, QED 0.78
Compound (SMILES): COCCCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIKey: HUTKPNIRZDSCFI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.53, ALogP 2.47, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): CN(C)c1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc(N2CCOCC2)n1
InChIKey: XVVNLABMEHTETQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.36, ALogP 2.81, HBA 8, HBD 1, PSA 83.48, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)NC1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: GGOKGSOHMILAMX-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 361.85, ALogP 4.27, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): Cc1nc(SCC(=O)Nc2cc(C)on2)c2c(C)c(C)sc2n1
InChIKey: ZDAQXUWIFPSGHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.45, ALogP 3.64, HBA 7, HBD 1, PSA 80.91, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc4c(-c5cccc(OC)c5)nn(C)c4s3)CC2)cc1
InChIKey: AFVNMKPJTBIDTM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.58, ALogP 4.28, HBA 7, HBD 0, PSA 59.83, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(C2Oc3ccccc3C3CC(c4ccccc4)=NN32)s1
InChIKey: MRNCMPNIQHLSNF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.43, ALogP 4.9, HBA 6, HBD 0, PSA 67.97, QED 0.48
Compound (SMILES): COC(=O)c1cc2n3ccccc3c(C)c(-c3ccccc3)c-2c1C(=O)OC
InChIKey: TXYUKFXMRKODMT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.41, ALogP 4.59, HBA 5, HBD 0, PSA 57.01, QED 0.49
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/OC[C@@H](O)COCc3ccco3)[C@@H]2O)c1
InChIKey: QJEQPAQTZONTCF-SOALBRGXSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 469.49, ALogP 3.09, HBA 9, HBD 2, PSA 112.11, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)NC(C)C)sc3n2)cc1OC
InChIKey: CFFHVEUOORRBRV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.46, ALogP 3.7, HBA 6, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): COc1ccccc1C(C[N+](=O)[O-])c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: RCJPUSOUOAULCR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.33, ALogP 0.08, HBA 8, HBD 1, PSA 122.39, QED 0.61
Compound (SMILES): O=c1c2c3c(sc2nc2sc(CN4CCOCC4)cn12)CCCC3
InChIKey: CVEXCQRTGUXYCE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.49, ALogP 2.68, HBA 7, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: NETNWPQYEFZBEX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12015 nM (pChEMBL 4.920000076293945)
Descriptors: MW 428.34, ALogP 4.81, HBA 3, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): O=C(O)CSc1ncccn1
InChIKey: NIEOYUNNKKAQKI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 170.19, ALogP 0.65, HBA 4, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: XAAACMMTOLGCRQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.5, ALogP 2.05, HBA 7, HBD 0, PSA 86.01, QED 0.61
Compound (SMILES): COCCCNC(=O)/C(C#N)=C/c1cc(C)[nH]c1C
InChIKey: BTWHHJGMIISKJM-MDWZMJQESA-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 261.32, ALogP 1.69, HBA 3, HBD 2, PSA 77.91, QED 0.46
Compound (SMILES): COc1ccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)cc1
InChIKey: MYQURVNSEQDKRB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.52, ALogP 3.97, HBA 4, HBD 1, PSA 40.88, QED 0.74
Compound (SMILES): CC(C)c1ccc(Nc2nc(NCc3ccco3)nc(N3CCOCC3)n2)cc1
InChIKey: HXLGBQLQPXTICB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.48, ALogP 3.78, HBA 8, HBD 2, PSA 88.34, QED 0.63
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCN1C(=O)NCc1ccccc1
InChIKey: HEOWJABQQVLAIG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.45, ALogP 3.62, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCOCC1
InChIKey: ZQIKURSYQJVIRT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.25, ALogP 1.28, HBA 4, HBD 1, PSA 60.03, QED 0.82
Compound (SMILES): CCn1c(S)nnc1CCNC(=O)c1cccs1
InChIKey: FSXVARUUCFJEBL-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 282.39, ALogP 1.62, HBA 6, HBD 2, PSA 59.81, QED 0.82
Compound (SMILES): COC(=O)c1cc(C)nc2c1c(=O)nc(SCc1cccc(C)c1)n2C1CC1
InChIKey: HNMDAJLNDFJEAH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 395.48, ALogP 3.82, HBA 7, HBD 0, PSA 74.08, QED 0.37
Compound (SMILES): COc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cn1
InChIKey: SCYIRZRQJCSNOD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.24, ALogP 3.76, HBA 5, HBD 1, PSA 77.29, QED 0.69
Compound (SMILES): Cc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c(O)nc2c1
InChIKey: WRQJHYBHAYHWLI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.56, ALogP 3.4, HBA 5, HBD 2, PSA 99.6, QED 0.6
Compound (SMILES): COc1ccc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)c1
InChIKey: BPHDPFDYLPFBTP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.35, ALogP 3.7, HBA 7, HBD 3, PSA 109.36, QED 0.37
Compound (SMILES): COC(=O)[C@@H](NC(=O)CCc1nnc(-c2ccsc2)o1)C(C)C
InChIKey: ZYEVBFXCMKQRGF-ZDUSSCGKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.4, ALogP 2.04, HBA 7, HBD 1, PSA 94.32, QED 0.78
Compound (SMILES): CCn1c(S)nnc1CC(C)C
InChIKey: DLSIJZNEPJMFIM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 185.3, ALogP 1.79, HBA 4, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): Cc1c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1
InChIKey: IPWZJFBKKCYLCR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.51, ALogP 3.32, HBA 6, HBD 1, PSA 78.67, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CSCc3ccc(F)cc3)CC2)c1C
InChIKey: BUERNBFZBXJHNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.51, ALogP 4.02, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C=CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: VWAUHUBQTDTCSG-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 469.56, ALogP 3.28, HBA 6, HBD 1, PSA 101.62, QED 0.54
Compound (SMILES): CCN(Cc1cc(=O)n2ccsc2n1)c1cccc2ccccc12
InChIKey: PHPAORORRJNKAU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.43, ALogP 3.94, HBA 5, HBD 0, PSA 37.61, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)C2CC(=O)N=C(N)S2)c1
InChIKey: FKZOXJMGLZMPIX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.32, ALogP 0.98, HBA 5, HBD 2, PSA 93.78, QED 0.86
Compound (SMILES): COc1cc2c(cc1NC(=O)CN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)oc1ccccc12
InChIKey: IISCBGUCYQWBJH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 497.55, ALogP 3.68, HBA 6, HBD 1, PSA 92.09, QED 0.44
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)o2)CC1c1ccc(F)cc1
InChIKey: BWTAWTGHFNPBQQ-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 286.31, ALogP 3.42, HBA 3, HBD 0, PSA 45.81, QED 0.85
Compound (SMILES): Cc1csc(SCC(=O)N2CCCC2)n1
InChIKey: UCQZGXHSXZGBCA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 242.37, ALogP 2.17, HBA 4, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(c1ccco1)C(C#N)=C(N)O2
InChIKey: AMVUBJGOJIQFDS-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 332.36, ALogP 3.05, HBA 6, HBD 1, PSA 90, QED 0.8
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCc3ccc(F)cc3)n2)cc1OC
InChIKey: GNUCISFUDFCOJC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.34, ALogP 2.82, HBA 6, HBD 1, PSA 86.48, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)CC1
InChIKey: YMGYNKPGRQPBIK-CMDGGOBGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.48, ALogP 2.56, HBA 5, HBD 2, PSA 60.75, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)cc1
InChIKey: DWQZVNMOZYKLSJ-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 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1263, 920, 862, 1303, 1310 ]
Measurement: IC50 = 7874 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.57, ALogP 3.82, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2cccc(C(F)(F)F)c2)N=C(S)N1c1ccccc1
InChIKey: YCFLSZFDRPDDRL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 512.51, ALogP 6.37, HBA 5, HBD 2, PSA 87.84, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)c1
InChIKey: SMEBTRXWVPCUQR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.39, ALogP 2.09, HBA 4, HBD 1, PSA 83.55, QED 0.92
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ccc(O)cc3)CC2)cc1)Oc1ccccc1
InChIKey: IKRKMYDCUZYKHX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.46, ALogP 4.33, HBA 5, HBD 2, PSA 65.04, QED 0.7
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)c1nc2c(C)cccc2s1.Cl
InChIKey: UBKRVSZVHICRGB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 542.77, ALogP 5.55, HBA 6, HBD 0, PSA 73.82, QED 0.34
Compound (SMILES): CCOc1ccc(CCNC(=O)CCCc2cc(-c3ccc(OCC)cc3)on2)cc1
InChIKey: MXGXEVFJJYJDKN-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.53, ALogP 4.82, HBA 5, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(Cl)c(Cl)c3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIKey: HKIGVJYIWNKDLB-VFAVWJHWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.36, ALogP 3.95, HBA 5, HBD 0, PSA 66.92, QED 0.5
Compound (SMILES): CC1(C(=O)NC2CCCCC2)CCC(=O)N1Cc1cccnc1
InChIKey: BDELWGRSEYJHEJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.42, ALogP 2.41, HBA 3, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): Cc1cccc(Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)c(N4CCOCC4)cc32)c1
InChIKey: PQPRWMKQHHAQTN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.57, ALogP 4.17, HBA 6, HBD 0, PSA 68.61, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2Nc2ccc(OC)cc2)cc1
InChIKey: VTNDNVVFRDNPHG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.39, ALogP 4.09, HBA 5, HBD 2, PSA 72.48, QED 0.7
Compound (SMILES): COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(C)=O)cc1
InChIKey: QMQNARXGXSUFLB-PLACYPQZSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  543 nM (pChEMBL 6.264999866485596)
Descriptors: MW 388.42, ALogP 2.8, HBA 5, HBD 0, PSA 66.92, QED 0.76
Compound (SMILES): CC(NC(=O)COC(=O)c1ccccc1Nc1ccccc1)c1ccccc1
InChIKey: XVCRVBNDLGOWSW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.44, ALogP 4.46, HBA 4, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: PHEBHOYBSRZRHW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.53, ALogP 1.39, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): COC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OC)C1c1cccc(OC)c1OC
InChIKey: VUQPIEHTTYFBSG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.49, ALogP 3.48, HBA 8, HBD 0, PSA 74.3, QED 0.62
Compound (SMILES): COc1ccc(C2NCCc3[nH]cnc32)cc1
InChIKey: UOPHZIRDFPECOW-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 229.28, ALogP 1.65, HBA 3, HBD 2, PSA 49.94, QED 0.82
Compound (SMILES): Cc1ccc2cccc(OC(=O)c3ccc4c(c3)OCCO4)c2n1
InChIKey: OGUUUXPDVRKQID-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 321.33, ALogP 3.53, HBA 5, HBD 0, PSA 57.65, QED 0.53
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1ccccc1
InChIKey: XLCCGJIHBQAHNZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 376.91, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CCCCNC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21
InChIKey: MHXAMBNNQZKJFY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.54, ALogP 2.18, HBA 6, HBD 1, PSA 101.62, QED 0.69
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c4ccccc34)CC2)cc1
InChIKey: XOESIHXJXGAJKJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.56, ALogP 4.34, HBA 6, HBD 0, PSA 67.79, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\SC(=O)N(CCNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C2=O)cc1
InChIKey: CWGWZHGKDQAWHG-QJOMJCCJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 557.69, ALogP 3.47, HBA 7, HBD 1, PSA 113.09, QED 0.52
Compound (SMILES): Cc1ccccc1Nc1c(-c2cc(Br)ccc2F)nc2ccccn12
InChIKey: CIEXPDQTAJTTCW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.26, ALogP 5.95, HBA 3, HBD 1, PSA 29.33, QED 0.46
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccnc1
InChIKey: GRRSACMHQHRSQT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.37, ALogP 1.86, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): COc1ccc(C(=O)c2ccccc2O)c(O)c1
InChIKey: MEZZCSHVIGVWFI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.25, ALogP 2.34, HBA 4, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Nc3ccccc3)nn2)CC1
InChIKey: NFHPDJDSCISLBL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.43, ALogP 3.09, HBA 7, HBD 1, PSA 104.5, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)c3ccccc3)c(C)oc2=O)cc1
InChIKey: QIJKVQQIGWSIRT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.37, ALogP 3.44, HBA 5, HBD 1, PSA 85.61, QED 0.7
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(Br)cc2)cc2c1C(=O)CC(C)(C)O2
InChIKey: NZIHNHZBKUJTOF-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 418.29, ALogP 4.52, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(CCCO)c3nc12
InChIKey: FFYJFFGLUNMJQL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.46, ALogP 1.14, HBA 8, HBD 3, PSA 125.37, QED 0.41
Compound (SMILES): CCOC(=O)C(C)n1nc(/C=C/c2ccccc2)ccc1=O
InChIKey: BYZVOSQYKHOXMK-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.34, ALogP 2.54, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): CN1C(=O)N(C)C2C1NC(=O)N2C
InChIKey: GBENGGJNKCCSFH-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 184.2, ALogP -0.71, HBA 2, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): CCCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1cccnc1
InChIKey: OYXGTNLTYCNUFO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.48, ALogP 2.3, HBA 7, HBD 2, PSA 101.8, QED 0.47