lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c4ccccc4nc-3c2O)cc1
InChIKey: DVCOTPBSFPFYJS-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 464.55, ALogP 3.63, HBA 8, HBD 2, PSA 98.5, QED 0.32
Compound (SMILES): O=C(O)CSc1sc(=S)sc1SCC(=O)O
InChIKey: BHNWNFVBUKSDKL-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.46, ALogP 2.89, HBA 7, HBD 2, PSA 74.6, QED 0.62
Compound (SMILES): O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1
InChIKey: DGELHPRLDKQPJD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 538.45, ALogP 5.8, HBA 8, HBD 1, PSA 107.25, QED 0.13
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIKey: RMNJXAIRKSKSPS-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 362.43, ALogP 2.54, HBA 4, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): CCOc1ccc2nc(N(CCN(C)C)C(=O)c3cc4ccccc4cc3OC)sc2c1.Cl
InChIKey: OFYGCOFPWPQZPZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 449.58, ALogP 5.07, HBA 6, HBD 0, PSA 54.9, QED 0.38
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)N1CCCC1
InChIKey: YXJAKXMZWKKYOC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.2, ALogP 3.79, HBA 1, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): CN(CC(=O)O)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: ZUDGTBXYSAQMJQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.15, ALogP 1.7, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): Cc1ccc2c(CN3C(=O)NC(C)(c4ccc5c(c4)OCO5)C3=O)cc(=O)oc2c1
InChIKey: LQNJPWDNUPSRIA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.39, ALogP 2.8, HBA 6, HBD 1, PSA 98.08, QED 0.53
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)N4CCN(CC)CC4)C3)sc2c1
InChIKey: XIEPRGPKEVCDFD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.56, ALogP 3.08, HBA 6, HBD 0, PSA 48.91, QED 0.77
Compound (SMILES): O=C(Nc1cccnc1)c1noc2c1CCCCC2
InChIKey: SODSBCFRVVPIKS-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 257.29, ALogP 2.59, HBA 4, HBD 1, PSA 68.02, QED 0.84
Compound (SMILES): O=C(NCc1ccco1)C(c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)CCC2
InChIKey: OUEAJVVCCBBKMS-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 495.54, ALogP 4.2, HBA 7, HBD 1, PSA 106.4, QED 0.35
Compound (SMILES): COc1cc2ncnc(NCCc3ccccc3)c2cc1OC
InChIKey: BSGKGRHMBXYEQS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.37, ALogP 3.3, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)/C(=C\c2ccc(OCC)c(OC)c2)S3)CC1
InChIKey: DDUOKTIBBZJSQU-LFVJCYFKSA-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 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 525.63, ALogP 4.12, HBA 7, HBD 0, PSA 88.62, QED 0.52
Compound (SMILES): COCCCNC(=O)c1cc(Sc2nnc(C)s2)nc2ccccc12
InChIKey: IAUITZLAGKZGAS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.49, ALogP 3.31, HBA 7, HBD 1, PSA 77, QED 0.64
Compound (SMILES): COc1ccc(Nc2nnc(C)c3ccccc23)cc1C(N)=O
InChIKey: COZRULPVZPLNNP-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 308.34, ALogP 2.79, HBA 5, HBD 2, PSA 90.13, QED 0.77
Compound (SMILES): COCC(=O)Nc1cc(C(=O)NCC(C)C)ccc1Cl
InChIKey: IWFLQHQBAXVBPG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.77, ALogP 2.31, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)N1C(=N2)C(=O)Nc2ccccc21
InChIKey: SZWAKOQULGKTKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.46, ALogP 4.68, HBA 7, HBD 1, PSA 105.66, QED 0.36
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1C
InChIKey: CZXOAMHSAWHXQC-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 475.57, ALogP 3.11, HBA 6, HBD 2, PSA 125.64, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(NCCc2c[nH]c3ccccc23)nc1)N1CCOCC1
InChIKey: DBINYGWFPCQJDI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.48, ALogP 2.24, HBA 5, HBD 2, PSA 87.32, QED 0.68
Compound (SMILES): O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1cccc(Cl)c1
InChIKey: FMHYOUZKPFOQBJ-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 417.87, ALogP 3.15, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CCCn2c(=O)c3cccn3c3cccnc32)C1
InChIKey: BBDSOXZZMHZUOR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.47, ALogP 2.23, HBA 7, HBD 0, PSA 85.91, QED 0.58
Compound (SMILES): N=C(NOC(=O)c1ccoc1)c1ccc(Br)cc1
InChIKey: YIUNEOPVURVELB-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 309.12, ALogP 2.73, HBA 4, HBD 2, PSA 75.32, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: SMXQHJQPYPKBFZ-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 374.42, ALogP 2.45, HBA 5, HBD 1, PSA 84.94, QED 0.89
Compound (SMILES): Cc1cc(C(c2ccc(C)o2)c2ccc(C)o2)c(O)c([N+](=O)[O-])c1
InChIKey: GMEXVTITDABLEK-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 327.34, ALogP 4.59, HBA 5, HBD 1, PSA 89.65, QED 0.56
Compound (SMILES): CCCOC1CCCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIKey: XLBNPJCHWOWZEU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.44, ALogP 2.82, HBA 7, HBD 0, PSA 86.92, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1cccnc1
InChIKey: RNNHMEZTWPUAJR-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 372.38, ALogP 4.12, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: CFIXSLODJLXXBR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.43, ALogP 3.43, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1cccc(-n2ccnc2SCC(=O)Nc2ccccc2)c1
InChIKey: OXJFASZUFXGHOO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.42, ALogP 3.61, HBA 5, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3nc4ccccc4s3)c2C(N)=O)C1.Cl
InChIKey: APEQWEVWWKUAIE-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 400.53, ALogP 3.48, HBA 6, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)n3ncnc3N2)cc1
InChIKey: JHKJENRGZZOAMZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.28, ALogP 0.75, HBA 7, HBD 2, PSA 98.14, QED 0.86
Compound (SMILES): COCCNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCOC)ccc1-2
InChIKey: QJYTZJJXEZYMBM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.54, ALogP 0.74, HBA 8, HBD 3, PSA 143.39, QED 0.23
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)c(N3CC(C)OC(C)C3)nc12
InChIKey: DSLVKIXJFZKOGQ-RQZCQDPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 485.57, ALogP 0.83, HBA 9, HBD 1, PSA 133.87, QED 0.5
Compound (SMILES): CCN(C(=O)Cc1cccs1)c1nnc(-c2cccnc2)s1
InChIKey: GJZAGSQTLJFVRP-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 330.44, ALogP 3.26, HBA 6, HBD 0, PSA 58.98, QED 0.72
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: AMEPWCSBPBMLJQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 435.36, ALogP 3.79, HBA 5, HBD 0, PSA 34.17, QED 0.66
Compound (SMILES): Cn1nccc1C(=O)Nc1ccc(Cl)cc1
InChIKey: NNTOZVFUBINQGU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 235.67, ALogP 2.33, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO
InChIKey: BFJMLSQDUXDYEI-JTAQYXEDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.37, ALogP 4.84, HBA 4, HBD 2, PSA 67.79, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CCCCC2)nnn1-c1nonc1N
InChIKey: AVDUKLGJQCTQRY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.29, ALogP 0.17, HBA 8, HBD 1, PSA 115.96, QED 0.83
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc4[nH]cnc4c3)nc2c1)c1cccs1
InChIKey: VQFBPARQWNHQHE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.41, ALogP 4.42, HBA 4, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): Cc1ccc(SCCNC(=O)c2ccccc2C)cc1
InChIKey: LLMDWTACMMKLGT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.41, ALogP 3.83, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: RAVUISSMRVQVMP-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 313.38, ALogP 2.98, HBA 5, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2csc(-c3ccccc3Cl)n2)c(Cl)c1Cl
InChIKey: SNGPZFLLHKWETL-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 432.78, ALogP 6.23, HBA 4, HBD 0, PSA 47.03, QED 0.49
Compound (SMILES): COC(=O)C(O)(c1c(C)[nH]c2ccccc12)C(F)(F)F
InChIKey: QIOGKHBTRZZGKB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 287.24, ALogP 2.4, HBA 3, HBD 2, PSA 62.32, QED 0.83
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1ccncc1
InChIKey: POFLMCHXFSYPDB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): Nc1nc(CN2CCCCCC2)nc(Nc2ccccc2)n1
InChIKey: FPWCSKYRBFILLH-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 298.39, ALogP 2.57, HBA 6, HBD 2, PSA 79.96, QED 0.9
Compound (SMILES): C=CCNCCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIKey: KBZCNQKQUGTSTE-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 304.62, ALogP 3.65, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)Cc2cccs2)cc1
InChIKey: KSKPJJWNYQBUBM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 518.68, ALogP 5.34, HBA 5, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): CC(C(=O)Nc1ccc2c(c1)OCCO2)N(C)Cc1c(F)cccc1Cl
InChIKey: HHEXHJLDXRIGCY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.83, ALogP 3.71, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)Nc3cccc(Cl)c3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: FBRVUEJJXHFWTH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 478.93, ALogP 5.31, HBA 6, HBD 1, PSA 78.79, QED 0.39
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(C[S+]([O-])Cc2ccccc2Cl)o1
InChIKey: ATAHQUPOQNXSPJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 436.36, ALogP 5.01, HBA 3, HBD 1, PSA 65.3, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCC(C)CC2)cc1
InChIKey: OOWWYBYSXXETAM-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 326.4, ALogP 2.84, HBA 3, HBD 2, PSA 78.09, QED 0.91
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: TZROUMPBPJJZPR-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.51, ALogP 3.24, HBA 7, HBD 1, PSA 100.93, QED 0.44
Compound (SMILES): COc1cc(C(=O)N2C(=O)c3cccc(N)c3C2=O)cc(OC)c1OC
InChIKey: ZMHZNOREYLGYBT-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 356.33, ALogP 1.73, HBA 7, HBD 1, PSA 108.16, QED 0.66
Compound (SMILES): O=C1/C(=C/c2cccs2)CCC/C1=C\c1cccs1.O=S(=O)(O)O
InChIKey: QPHPTYHQSQOGER-BSENIABMSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.42, ALogP 5.03, HBA 3, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCCCc2ccccc2)c(C)c1
InChIKey: GTLAUTBBQFCZHO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.37, ALogP 3.67, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1
InChIKey: QNULITMJWVFHNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.41, ALogP 2.61, HBA 4, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3cccc(Cl)c3)n2)c1
InChIKey: LVEKLDDDZPRYNR-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 437.95, ALogP 4.73, HBA 5, HBD 1, PSA 75.01, QED 0.52
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)n2)cc1
InChIKey: XFOMWTKVHWXVRS-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.99, ALogP 5.86, HBA 8, HBD 0, PSA 78.86, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccco1)NCC1OCCc2ccccc21
InChIKey: COMWIFTWQXILEG-BQYQJAHWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.33, ALogP 2.72, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)cs1
InChIKey: SRPFFJPNYDRCIR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 316.45, ALogP 4.37, HBA 4, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3ncccn3n2)c(F)c1
InChIKey: ZHAHLWWSJCREDB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 5225 nM (pChEMBL 5.28000020980835)
Descriptors: MW 441.47, ALogP 4.15, HBA 5, HBD 1, PSA 75.52, QED 0.46
Compound (SMILES): CN(C)C=O.O=[N+]([O-])c1cccc(COc2ncnc3cc([N+](=O)[O-])ccc23)c1
InChIKey: XTQGMJNZUWTQGP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.36
Compound (SMILES): Oc1c2nc3ccccc3c-2ncn1Cc1ccco1
InChIKey: OQTUYSXZBGZDOI-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 265.27, ALogP 2.88, HBA 5, HBD 1, PSA 64.08, QED 0.6
Compound (SMILES): O=C(CCCCCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1
InChIKey: OIIQPABANDREIT-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 404.51, ALogP 4.25, HBA 3, HBD 0, PSA 57.69, QED 0.49
Compound (SMILES): CC1(C)C(c2ccccn2)=[N+]([O-])C(C)(C)N1O
InChIKey: VXAAWSLWTMADMU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 235.29, ALogP 1.6, HBA 4, HBD 1, PSA 62.43, QED 0.59
Compound (SMILES): Br.CN1C(c2ccc(F)cc2)=CS/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: SXNFBSRFXNDBPG-QTXBERLJSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.54, ALogP 4.11, HBA 8, HBD 0, PSA 70.21, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)CNC(=O)C2CCCCC2)cc1
InChIKey: MSBOKMCGCZPZMZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.44, ALogP 1.79, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIKey: IVXPNHBDXKAHRJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.27, ALogP 3.44, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): Oc1[nH]c(SCc2ccccc2)nc2nncc1-2
InChIKey: BHUMWXXUPCFFMA-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 258.31, ALogP 2.3, HBA 5, HBD 2, PSA 74.69, QED 0.56
Compound (SMILES): CCCN1CCC(NC(=O)CCc2nnc(Cc3cc(OC)ccc3OC)o2)CC1
InChIKey: CGSMMBACSFGMSR-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 416.52, ALogP 2.6, HBA 7, HBD 1, PSA 89.72, QED 0.64
Compound (SMILES): CCOc1ccccc1C(=O)NC(CO)C(=O)O
InChIKey: UADGUCTUMSPQNF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 253.25, ALogP 0.26, HBA 4, HBD 3, PSA 95.86, QED 0.68
Compound (SMILES): CCOc1ccc2nc(NS(=O)(=O)c3cccs3)sc2c1
InChIKey: OVBXVFMPVZOVCL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.45, ALogP 3.56, HBA 6, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cc1sc(-c2cccnc2)nc1-c1ccc(C)cc1
InChIKey: HZVMOPOKKMYGHM-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 457.56, ALogP 5.54, HBA 6, HBD 1, PSA 81.18, QED 0.37
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)NCCc1ccccc1
InChIKey: HJVYHVIIQAUTJL-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.33, ALogP 2.19, HBA 4, HBD 1, PSA 68.54, QED 0.63
Compound (SMILES): Cc1cc(OCc2cccc(Cl)c2)c(C)cc1CN1CCOCC1
InChIKey: CUIUEXNTAMQGBK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.87, ALogP 4.37, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIKey: MKACFBYRQPQGRJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 307.36, ALogP 3, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): O=C(COC(=O)c1cccnc1)c1ccc(Cl)cc1
InChIKey: UQGFSYLLKLDABQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.69, ALogP 2.77, HBA 4, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): CCc1ccc(NC(=O)CN(CC(=O)Nc2ccc(CC)cc2)CC(C)O)cc1
InChIKey: CLEDBMWNYVJOIF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.52, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.58
Compound (SMILES): Cc1[nH]c(C)c(S(=O)(=O)Nc2ccccc2)c1C(=O)N1CCCC1
InChIKey: ZPXOYFFUZFQSGH-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 347.44, ALogP 2.67, HBA 3, HBD 2, PSA 82.27, QED 0.89
Compound (SMILES): NC(=O)C1c2ccccc2CSc2ccccc21
InChIKey: KWMIYIVKXATREY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.34, ALogP 2.91, HBA 2, HBD 1, PSA 43.09, QED 0.85
Compound (SMILES): CC(=O)N1CCN(Cc2nc3cc(NC(=O)C4CCCCC4)ccc3n2C)CC1
InChIKey: BMRGXAMMZCPRIW-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 397.52, ALogP 2.76, HBA 5, HBD 1, PSA 70.47, QED 0.86
Compound (SMILES): COc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1Cl
InChIKey: FRIWAGDAJRCCHM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.75, ALogP 3.15, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): O=C(Cc1ccc(F)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: GTPXIXFYLOXVTC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.35, ALogP 2.66, HBA 2, HBD 3, PSA 82.19, QED 0.65
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1N=C(S)Nc1cccc(C(C)=O)c1
InChIKey: FCZWFSGUWUMTKC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.45, ALogP 3.72, HBA 6, HBD 2, PSA 86.22, QED 0.26
Compound (SMILES): O=C(O)C1CCCN1C(=O)c1cncc(Br)c1
InChIKey: UHULSHPYMBDAHB-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 299.12, ALogP 1.53, HBA 3, HBD 1, PSA 70.5, QED 0.9
Compound (SMILES): CC(=O)NC(N=C(S)Nc1ccc(N=Nc2ccccc2C)cc1C)C(Cl)(Cl)Cl
InChIKey: VCYRUPBRKOLUJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.83, ALogP 6.25, HBA 4, HBD 3, PSA 78.21, QED 0.16
Compound (SMILES): CCCn1c(NCc2cccc(OC)c2O)nc2ccccc21
InChIKey: PIPSFOMKWXEBPD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.39, ALogP 3.77, HBA 5, HBD 2, PSA 59.31, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ccccc2)CC1
InChIKey: FLGVDJSZZYYMFE-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 308.4, ALogP 2.08, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)c1
InChIKey: LFNGGLLCEGTBER-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.41, ALogP 2.29, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): COC(=O)C(O)(c1ccc(N(C)C(=O)c2ccc(Cl)c(Cl)c2)cc1)C(F)(F)F
InChIKey: KLORHFAWQZYNNC-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 14602 nM (pChEMBL 4.835999965667725)
Descriptors: MW 436.21, ALogP 4.19, HBA 4, HBD 1, PSA 66.84, QED 0.73
Compound (SMILES): C=CCSc1nnc(COc2ccc(=O)n(-c3ccccc3)n2)n1CC
InChIKey: JDZZUKXOZDESKG-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 369.45, ALogP 2.7, HBA 8, HBD 0, PSA 74.83, QED 0.45
Compound (SMILES): COc1ccc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)c(OC)c1
InChIKey: IWVDPLLOKQNAKK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.54, ALogP 4.01, HBA 6, HBD 1, PSA 80.59, QED 0.77
Compound (SMILES): CCN(CC(=O)Nc1cccc(Br)c1)Cc1nc(O)c2ccccc2n1
InChIKey: JRBZPQRJESOFBL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.29, ALogP 3.56, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CCl)CC2
InChIKey: UTYPGSLYQSEHGZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.83, ALogP 3.42, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): Cc1cc(C)c(-n2c(C)cc(/C=C3/NC(=O)NC3=O)c2C)c(C)c1
InChIKey: KRIZXBAQWIVUNA-CXUHLZMHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.4, ALogP 3.2, HBA 3, HBD 2, PSA 63.13, QED 0.66