lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2879.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 = 2267.2 nM (pChEMBL 5.639999866485596)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
InChIKey: ICKFFNBDFNZJSX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 6516 nM (pChEMBL 5.190000057220459)
Descriptors: MW 289.81, ALogP 3.3, HBA 3, HBD 0, PSA 19.37, QED 0.81
Compound (SMILES): CN1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: JGGDRYMPCVSLML-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 254.34, ALogP 1.9, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: JGGDRYMPCVSLML-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.34, ALogP 1.9, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N2c3ccc(F)cc3CCC2C)o1
InChIKey: SCJXTXSOLZWCID-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.31, ALogP 3.71, HBA 2, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): COc1ccccc1CNC(=O)CCC(=O)n1ncc2cc(C)ccc21
InChIKey: FXAXGXCIWWVAKA-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 351.41, ALogP 3.09, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2-[n+]2ccn(CCC(C)C)c2)cc1
InChIKey: PPTRFFFOCKTEGG-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 435.55, ALogP 4.46, HBA 5, HBD 0, PSA 82.83, QED 0.4
Compound (SMILES): Cn1cccc2nc(O)nc1-2
InChIKey: FGDQAKJUQZYHPV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 149.15, ALogP 0.63, HBA 4, HBD 1, PSA 50.94, QED 0.6
Compound (SMILES): Cc1cccc(Cn2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)c1
InChIKey: BPWHHUXQDRZZPG-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 376.41, ALogP 3.23, HBA 5, HBD 1, PSA 69.56, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)CC1
InChIKey: BVTMCUATVQZQGO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.61, ALogP 2.28, HBA 9, HBD 0, PSA 93.97, QED 0.45
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3)nc(-c3ccc(F)cc3)c2C#N)CC1
InChIKey: QFHHIFJRXZPZTA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.44, ALogP 3.57, HBA 5, HBD 0, PSA 56.05, QED 0.7
Compound (SMILES): CCOc1ncccc1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: LXRQNZPHJBCZRS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.43, ALogP 4.11, HBA 6, HBD 1, PSA 68.52, QED 0.58
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIKey: BDWLILFPLXVQLM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.41, ALogP 3.96, HBA 5, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1
InChIKey: OHZBTUSRWKVLNG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 356.33, ALogP 4.34, HBA 4, HBD 1, PSA 72.24, QED 0.49
Compound (SMILES): C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccccc4)nnc12)CCCC3
InChIKey: DPAVPDMEKWWXGR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.47, ALogP 3.91, HBA 7, HBD 1, PSA 64.22, QED 0.55
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2ccco2)CC1
InChIKey: CDQDBARFPXIBDL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 286.38, ALogP 3, HBA 4, HBD 0, PSA 28.85, QED 0.84
Compound (SMILES): CC(C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PYNZKRWYRODXCE-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 350.46, ALogP 3.68, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCN1CCc2nc(N)oc2CC1.Cl.Cl
InChIKey: HBLPYIOKPJVFQW-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 181.24, ALogP 0.68, HBA 4, HBD 1, PSA 55.29, QED 0.69
Compound (SMILES): O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: PHXGMPHYIQCTNE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 419.57, ALogP 2.5, HBA 5, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1
InChIKey: WSSZGAOWUUSADN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.38, ALogP 4.16, HBA 4, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): Cc1cc(C(=O)NCCCN2CCN(c3cc(Cl)ccc3C)CC2)n(-c2ccccc2)n1
InChIKey: QMSBNHQGBWJGQW-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 452, ALogP 4.08, HBA 5, HBD 1, PSA 53.4, QED 0.55
Compound (SMILES): Cc1c2c(nc3c(C(=O)NC4CCCCC4C)cnn13)CCCC2
InChIKey: PALRCTUTDPRKNA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.44, ALogP 3.23, HBA 4, HBD 1, PSA 59.29, QED 0.92
Compound (SMILES): COCCN=C(S)N1CCOCC1
InChIKey: OGAFDINGKZHSMD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 204.29, ALogP 0.25, HBA 3, HBD 1, PSA 34.06, QED 0.31
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1
InChIKey: IJYSPXRNZXJBFB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.46, ALogP 3.16, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1N1CCN(c2ccccc2)CC1
InChIKey: DBZJZMNGDWRLGR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.42, ALogP 3.46, HBA 5, HBD 0, PSA 56.3, QED 0.73
Compound (SMILES): Cc1cccc(C2=NN(c3ccccc3)[C@H](CO)[C@H]2c2ccccc2)c1
InChIKey: YEDUYRFINNIIKK-FGZHOGPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.44, ALogP 4.36, HBA 3, HBD 1, PSA 35.83, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1F
InChIKey: PFBGMJULEJVHDT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 542.85, ALogP 5.55, HBA 4, HBD 1, PSA 69.72, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)CCn3nc(-c4cccn4C)cc32)cc1
InChIKey: HEXJRWRQBGJXKD-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.42, ALogP 2.27, HBA 6, HBD 1, PSA 81.39, QED 0.74
Compound (SMILES): O=C(CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)NC1CCCc2ccccc21
InChIKey: QQMPGVIEJGJVDM-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 487.6, ALogP 3.13, HBA 7, HBD 1, PSA 101.74, QED 0.53
Compound (SMILES): CNS(=O)(=O)c1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)ccc1C
InChIKey: AQKHUIONBJUXJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.92, ALogP 2.71, HBA 4, HBD 3, PSA 104.37, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: VIPXLWNGZDNITH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.49, ALogP 4.15, HBA 3, HBD 4, PSA 111.29, QED 0.35
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIKey: MLZLNHMFERNHHS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.54, ALogP 4.88, HBA 4, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): COc1ccccc1C1CC(c2ccc(F)cc2)Nc2ncnn21
InChIKey: NHQDZHCDOHTKCQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.36, ALogP 3.57, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)Cn1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1N
InChIKey: RAQNUHQOECDGKL-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 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 427.53, ALogP 2.94, HBA 7, HBD 2, PSA 119.97, QED 0.65
Compound (SMILES): CC(C)(OC1OC(CO)C(O)C(O)C1O)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1O
InChIKey: ALEQYOXVXJKFOM-MKKAWSSWSA-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 424.4, ALogP -0.82, HBA 10, HBD 5, PSA 159.05, QED 0.39
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccccc2CC)c1C
InChIKey: FVBCDSMURIHKTE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.51, ALogP 5.23, HBA 4, HBD 1, PSA 60.33, QED 0.52
Compound (SMILES): CCOC(=O)CCn1c2nc(C)cc(C)c2c(=O)n1-c1ccccc1
InChIKey: JVQOZQTVULNCBU-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 339.4, ALogP 2.76, HBA 6, HBD 0, PSA 66.12, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1
InChIKey: CHUBWBXOARDAJY-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 371.55, ALogP 2.29, HBA 3, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIKey: VWDSGEBDLACRDW-VQHVLOKHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.31, ALogP 3.81, HBA 4, HBD 0, PSA 69.44, QED 0.36
Compound (SMILES): CN1CCN(C(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1
InChIKey: SBJAWOIQFAOGGA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.95, ALogP 2.69, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): Cc1nc(-c2ccccc2O)n(S(=O)(=O)N(C)C)n1
InChIKey: MVNFRNAIONQIPV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 282.32, ALogP 0.61, HBA 6, HBD 1, PSA 88.32, QED 0.89
Compound (SMILES): COC(=O)c1cnc(N2CCN(c3ccc(OC)cc3)CC2)c2ccccc12
InChIKey: PAVAHWOBRSNSLE-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 377.44, ALogP 3.36, HBA 6, HBD 0, PSA 54.9, QED 0.65
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12
InChIKey: LSRZHTPOMOYZMA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.5, ALogP 5.62, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): Clc1cccc(Cl)c1C1Nc2cccc3cccc(c23)N1
InChIKey: QNEHMYDUZSTNDI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.2, ALogP 5.68, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)sc2c1.Cl
InChIKey: CHKHVZGCYKQNHB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.03, ALogP 6.07, HBA 5, HBD 0, PSA 36.44, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1
InChIKey: ZJJGECRJZYDKQP-DEDYPNTBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 502.59, ALogP 4.17, HBA 6, HBD 1, PSA 92.78, QED 0.37
Compound (SMILES): CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)c1cccc(Cl)c1
InChIKey: SLCAWLLNSLAEJA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.81, ALogP 5.6, HBA 4, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccccc1C(=O)O
InChIKey: VUEAPVSWUNDMQX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.32, ALogP 1.3, HBA 6, HBD 2, PSA 120.71, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)C(C)Sc2nnc(C)n2C)cc1
InChIKey: BMVONXNWKWLFDZ-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 320.42, ALogP 2.64, HBA 6, HBD 1, PSA 69.04, QED 0.83
Compound (SMILES): CN(C)CCN/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIKey: CYKCVMCIOBBNPC-XMHGGMMESA-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 349.43, ALogP 2.36, HBA 4, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CC(C)Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1
InChIKey: ZNHCFRZFVJAVPF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.43, ALogP 4.27, HBA 6, HBD 0, PSA 73.31, QED 0.64
Compound (SMILES): CCCC(c1nnnn1CCOC)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: QZPVKAHOLHLBDJ-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 401.54, ALogP 2.59, HBA 9, HBD 0, PSA 72.2, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)NNC(=O)COc1ccc2ccccc2c1
InChIKey: VAEZDJBFTYTAMZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.39, ALogP 3.08, HBA 4, HBD 3, PSA 88.69, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(O)cc2)cc1
InChIKey: IBDIRAVTSVMOIE-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 328.37, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): COc1cccc2[nH]c(-c3ccccn3)nc12
InChIKey: CAMACGXEVMSAMT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCC(=O)Nc1nnc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)s1
InChIKey: ZAKLXWUZNGZXNY-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 374.88, ALogP 2.36, HBA 6, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): O=C1C2C(c3cccc(/C=C/c4ccccc4)c3)CC=CC2C(c2ccc(C(F)(F)F)cc2)N1Cc1ccccc1
InChIKey: NIPNDUPOLZTNNS-ISLYRVAYSA-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 549.64, ALogP 8.94, HBA 1, HBD 0, PSA 20.31, QED 0.17
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(C)cc3)C2)cc1
InChIKey: UYWMFQODBBRWCW-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 437.52, ALogP 4.34, HBA 5, HBD 1, PSA 91.98, QED 0.62
Compound (SMILES): O=C(O)CCCCCCNC(=O)c1cncc(O)c1
InChIKey: LVCBUOAQGBKVRR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.3, ALogP 1.55, HBA 4, HBD 3, PSA 99.52, QED 0.62
Compound (SMILES): CCOC(=O)c1c[nH]nc1N=C(S)Nc1ccccc1
InChIKey: IROYJAHBNONSDB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.35, ALogP 2.62, HBA 4, HBD 3, PSA 79.37, QED 0.35
Compound (SMILES): COc1ccc(N(C(=O)CCCl)C(C#N)c2ccc(Br)cc2)cc1
InChIKey: KDKGIAHPQYETQV-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 407.7, ALogP 4.68, HBA 3, HBD 0, PSA 53.33, QED 0.65
Compound (SMILES): Cc1cc(C)c(NC(=O)C[C@H](CC(=O)[O-])c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1.[Na+]
InChIKey: POCBIGAWFDIUCL-VQIWEWKSSA-M
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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 526.68, ALogP 6.84, HBA 3, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)N2CCCC2C(=O)NC2CCCC2)cc1
InChIKey: ZZMDFUWXWRWJST-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.42, ALogP 2.75, HBA 3, HBD 2, PSA 70.67, QED 0.89
Compound (SMILES): Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1ccc(C(F)(F)F)cc1
InChIKey: XTMKCKZQZBOZIS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.33, ALogP 4, HBA 4, HBD 0, PSA 48.3, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3)SC2)o1
InChIKey: FBOLUDBCPRWEIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.77, ALogP 3.46, HBA 8, HBD 0, PSA 99.35, QED 0.52
Compound (SMILES): CCC1(C)Cc2c(sc3[nH]c(=O)[nH]c(=O)c23)CS1
InChIKey: JUQCFBFVMLSKFD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 2.24, HBA 4, HBD 2, PSA 65.72, QED 0.84
Compound (SMILES): CCC(C)N=C(S)Nc1ccc(F)cc1
InChIKey: YVLNWRSSHYJPGI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.32, ALogP 3.32, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)N2CCCCCC2)c(C)n1CC
InChIKey: BOILCSSHLMAKTH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.43, ALogP 3.32, HBA 4, HBD 0, PSA 51.54, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)s3)o2)no1
InChIKey: VXRQCXNXEXGTSA-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 356.82, ALogP 3.48, HBA 8, HBD 1, PSA 94.05, QED 0.7
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C1CC1
InChIKey: XRPPVVPSDJJLAO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.82, ALogP 4.77, HBA 6, HBD 0, PSA 69.9, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C
InChIKey: QGMRPTYHBNYZHX-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.34, ALogP 4.31, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)N4CCN(C)CC4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: NRPDKPYDZDOCFT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.51, ALogP 2.69, HBA 5, HBD 0, PSA 62.62, QED 0.77
Compound (SMILES): COc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(OC)cc1Cl
InChIKey: ZVJCVDRPGYDQGP-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 414.89, ALogP 3.01, HBA 5, HBD 0, PSA 59.08, QED 0.75
Compound (SMILES): CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)c2cscn2)CC1
InChIKey: WJFAFNUUIHMKNZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 376.45, ALogP 3.31, HBA 5, HBD 0, PSA 59.5, QED 0.75
Compound (SMILES): COc1ccc(C2C(C#N)=C(C)N=C(C)/C2=C(/O)OC(C)C)c(OC)c1
InChIKey: CVBPJMJIMMVERU-CZIZESTLSA-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 356.42, ALogP 4.25, HBA 6, HBD 1, PSA 84.07, QED 0.8
Compound (SMILES): CC1=NN(C(=O)c2cc(C)nn2C)C(O)(C(F)(F)F)C1
InChIKey: ADJAPDPNKMKOBD-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 290.25, ALogP 1.2, HBA 5, HBD 1, PSA 70.72, QED 0.84
Compound (SMILES): Cc1c(C(=O)N2CCCC2)c(S(=O)(=O)NCCc2ccccc2)c(C)n1C
InChIKey: IFUUICLUGVCGGQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.52, ALogP 2.4, HBA 4, HBD 1, PSA 71.41, QED 0.82
Compound (SMILES): COC(=O)c1ccc(COn2nnc3ccccc32)cc1
InChIKey: YOGMGEYECKSKEB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 283.29, ALogP 1.85, HBA 6, HBD 0, PSA 66.24, QED 0.68
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc(-c4cc(C(F)(F)F)on4)s3)CC2)c1
InChIKey: ZCSCNQIPKLJHDX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 471.53, ALogP 4.55, HBA 6, HBD 0, PSA 66.65, QED 0.56