lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)NN=C(S)Nc1cccc(Cl)c1
InChIKey: MQTJXUOOBRWGQV-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 391.81, ALogP 3.29, HBA 4, HBD 3, PSA 71.31, QED 0.32
Compound (SMILES): Cc1c(C#N)c(NC(=O)c2cccc(Cl)c2)n(Cc2ccccc2)c1C
InChIKey: CBBVAMNSAKFGFJ-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 363.85, ALogP 4.93, HBA 3, HBD 1, PSA 57.82, QED 0.71
Compound (SMILES): CCOc1ccccc1NC(=O)CC1Nc2cc(C)c(C)cc2NC1=O
InChIKey: WHOPFZNAAPQNSZ-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 353.42, ALogP 3.46, HBA 4, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])c(Cl)c1C
InChIKey: RJMXWVXZCFJHCM-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 465.34, ALogP 4.69, HBA 7, HBD 1, PSA 107.88, QED 0.38
Compound (SMILES): CCOc1cnc(-c2ccccc2F)o1
InChIKey: RWNQFGAQRRPFRU-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 207.2, ALogP 2.88, HBA 3, HBD 0, PSA 35.26, QED 0.78
Compound (SMILES): O=C(c1ccc(Br)s1)N1CCN(c2ccccn2)CC1
InChIKey: IUEZDGHTYJEUOZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.26, ALogP 2.87, HBA 4, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2cccs2)cc1
InChIKey: JKUBZRSZNJTAAA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 479.56, ALogP 4.17, HBA 6, HBD 1, PSA 88.18, QED 0.47
Compound (SMILES): COc1ccccc1NNC(=O)C(O)(c1ccccc1OC)c1ccccc1OC
InChIKey: GCNUQDKWGINPOH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.45, ALogP 3.09, HBA 6, HBD 3, PSA 89.05, QED 0.5
Compound (SMILES): Clc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1
InChIKey: SQKKHDIYOVVSHP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.85, ALogP 3.08, HBA 8, HBD 0, PSA 73.78, QED 0.54
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2cc(C)ccn2)CC1
InChIKey: QUGUPISXZBBDOM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.53, ALogP 4.26, HBA 6, HBD 0, PSA 60.46, QED 0.51
Compound (SMILES): CCN(CC)CCOC(=O)c1c(C)n(C)c2ccc(OC)cc12.Cl
InChIKey: XQUDPSVEYAEJQD-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 318.42, ALogP 2.99, HBA 5, HBD 0, PSA 43.7, QED 0.74
Compound (SMILES): Cc1cccn2cc(CCNC(=O)Cc3cccs3)nc12
InChIKey: HRVWACALSUQJMX-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 299.4, ALogP 2.61, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): Oc1ccccc1CNn1cnnc1
InChIKey: JHBFAVGNMSUMOQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 190.21, ALogP 0.73, HBA 5, HBD 2, PSA 62.97, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1
InChIKey: DENJRKKPNKSZDF-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 430.51, ALogP 3.79, HBA 6, HBD 1, PSA 76.46, QED 0.68
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCN(C(C)COC)CC1
InChIKey: WPICWLDLGSDIJX-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 349.47, ALogP 2.92, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CC(=O)Nc1n[nH]c(SCc2cccc3ccccc23)n1
InChIKey: RLINZLNCPQHPID-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 298.37, ALogP 3.21, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CCOC(=O)CC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIKey: YZGTYKUVWBFJPO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.49, ALogP 1.85, HBA 10, HBD 0, PSA 96.08, QED 0.32
Compound (SMILES): NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: XZEPOFNTLFSHFB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.72, ALogP 3.24, HBA 4, HBD 2, PSA 63.83, QED 0.55
Compound (SMILES): C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1
InChIKey: UNBYRFPUUKYJNQ-OISWEYFZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.98, ALogP 3.27, HBA 6, HBD 2, PSA 123.32, QED 0.55
Compound (SMILES): CCCc1nnc(SCC(=O)Nc2ccccc2Cl)n1CC1CCCO1
InChIKey: NSIJSCJHZSOSCQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 394.93, ALogP 3.79, HBA 6, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): OCCOCCOCCn1c2ccccc2c2ccccc21
InChIKey: XTWVPNCNMJHROX-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 299.37, ALogP 2.82, HBA 4, HBD 1, PSA 43.62, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: KPAOZYBCMBTMGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.4, ALogP 1.95, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CCCN1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1
InChIKey: APEAJXXTAABAQX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.58, ALogP 2.32, HBA 7, HBD 0, PSA 70.39, QED 0.75
Compound (SMILES): CCCC(C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: QEXMJUGJDNHYBU-CMDGGOBGSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 262.31, ALogP 2.91, HBA 3, HBD 1, PSA 72.24, QED 0.49
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1Cc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: LYOZMRJSBGHSDN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 39070 nM (pChEMBL 4.409999847412109)
Descriptors: MW 343.77, ALogP 2.84, HBA 5, HBD 0, PSA 76.3, QED 0.63
Compound (SMILES): COc1ccc(OCCCC(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: TYIOIDPBHVDCSO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.45, ALogP 3.23, HBA 5, HBD 1, PSA 66.02, QED 0.61
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2ccsc2)NC(=O)N1
InChIKey: SJWPCNLBVFVLED-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2396.7 nM (pChEMBL 5.619999885559082)
Descriptors: MW 294.38, ALogP 2.58, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CC(=O)c1ccccc1NC(=O)Cn1c(=O)cnc2ccccc21
InChIKey: UCTDQEXXVKXCRS-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 321.34, ALogP 2.24, HBA 5, HBD 1, PSA 81.06, QED 0.75
Compound (SMILES): CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1
InChIKey: VXINZSUGKXKAJC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.37, ALogP 2.39, HBA 4, HBD 1, PSA 65.79, QED 0.95
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(=O)C1(F)c1ccccc1
InChIKey: ABKYNXIZRURNEI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.69, ALogP 3.34, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CCN(CCc2ccccc2)CC1
InChIKey: CGSWRRPVGIBWTF-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 375.47, ALogP 3.65, HBA 4, HBD 0, PSA 49.58, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O
InChIKey: BYKCCYUNJRLWJN-AWEZNQCLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.39, ALogP 1.19, HBA 6, HBD 2, PSA 114.18, QED 0.74
Compound (SMILES): Cc1occc1C(=O)NC1CCCN(Cc2ccc(CC(C)C)cc2)C1
InChIKey: XEIDUXIHXQRCMW-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 354.49, ALogP 4.18, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): CCOc1ccccc1NC(=O)NCc1ccc(F)cc1
InChIKey: GVFZGQHHJKCGLN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.32, ALogP 3.55, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CCCc1ccc2oc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)c(C)c2c1
InChIKey: LLEAAXFZDDIDIU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.51, ALogP 2.98, HBA 4, HBD 1, PSA 65.79, QED 0.83
Compound (SMILES): CN(CC(CC(=O)Nc1nncs1)c1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: APVAMKZILYQDTF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.42, ALogP 3.73, HBA 6, HBD 1, PSA 92.26, QED 0.51
Compound (SMILES): CC(C)c1nnc(SCC(=O)NC2CCCCC2)n1C
InChIKey: DNCLPBHWBQSRKY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.44, ALogP 2.48, HBA 5, HBD 1, PSA 59.81, QED 0.85
Compound (SMILES): O=C(C[n+]1ccc(Cc2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1Cl.[Cl-]
InChIKey: IWISWDFVDNUQLL-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 382.83, ALogP 3.77, HBA 3, HBD 1, PSA 76.12, QED 0.4
Compound (SMILES): COc1cc(=O)n(C)c2cc(N(C)C)ccc12
InChIKey: QDMMJNKNTHFMOY-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 232.28, ALogP 1.61, HBA 4, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): CNCCCC1Sc2ccccc2Oc2ccccc21.O=C(O)C(=O)O
InChIKey: BLYDUCXITICPMK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 285.41, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.83
Compound (SMILES): Fc1ccc(N2CCN(c3[nH]cnc4ncnc3-4)CC2)cc1
InChIKey: MBRQCVJHJOVNLO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.32, ALogP 1.77, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): O=P(CCCO)(Cc1ccccc1)Cc1ccccc1
InChIKey: LEAKRWDTUXYLME-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.33, ALogP 4.13, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1C
InChIKey: URIROAQMAVLOFD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.44, ALogP -0.12, HBA 6, HBD 2, PSA 118.64, QED 0.66
Compound (SMILES): Cc1nonc1CN(C)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
InChIKey: ICCLZIWWLPUQLT-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 409.85, ALogP 1.52, HBA 6, HBD 1, PSA 91.57, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C)cc1
InChIKey: QXPBFAWSJHPGMS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.42, ALogP 2.71, HBA 7, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): CN(Cc1ccccc1Cl)C(=O)c1cc2ccccc2o1
InChIKey: KYMARXVLILFREU-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 299.76, ALogP 4.36, HBA 2, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)COc2ccc(C)cc2)cc1OC
InChIKey: JQCVNOVDPXPNES-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 373.41, ALogP 2.72, HBA 5, HBD 2, PSA 94.09, QED 0.7
Compound (SMILES): Cn1c(COc2ccccc2Br)nc2ccccc21
InChIKey: QABNJSHJWGNXLD-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 317.19, ALogP 3.91, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): COc1ccc(CCN2CN(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1OC
InChIKey: VDXKQMHQVQJQFJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.59, ALogP 4.17, HBA 7, HBD 0, PSA 84.86, QED 0.38
Compound (SMILES): O=C1CCCc2c1cc(C(=O)NCCCN1CCOCC1)c(=O)n2-c1ccc(Cl)cc1
InChIKey: OPIGRGCCXNYYEO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.93, ALogP 2.46, HBA 6, HBD 1, PSA 80.64, QED 0.69
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2c(C)noc2C)c1
InChIKey: HLBRUTVBXGSMTG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.32, ALogP 2.4, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): Cc1ccc(NCc2ccc(O)c3ncccc23)cc1C
InChIKey: BSKWSEQIEROUHM-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 13381 nM (pChEMBL 4.869999885559082)
Descriptors: MW 278.36, ALogP 4.17, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CCOC(=O)NC(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: UWKDYAQABYPMTM-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 293.35, ALogP 1.93, HBA 6, HBD 1, PSA 92.08, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1
InChIKey: WQHQNGJRGSTMMI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.55, ALogP 2.87, HBA 5, HBD 2, PSA 67.92, QED 0.63
Compound (SMILES): Cc1nn(CC(=O)Nc2cccc(Cl)c2)c(=O)c2cc(-c3ccccc3)nn12
InChIKey: SGBQYMULKJLXFS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.83, ALogP 3.16, HBA 6, HBD 1, PSA 81.29, QED 0.58
Compound (SMILES): CCCCOC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1
InChIKey: PJDKTBSFRGANBY-NTCAYCPXSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.35, ALogP 3.3, HBA 6, HBD 1, PSA 111.68, QED 0.25
Compound (SMILES): CCOc1ccc(C(=O)NCC(=O)OC2CCOC2=O)cc1OCC
InChIKey: LUOIQPVGBUXZAM-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 351.36, ALogP 1.07, HBA 7, HBD 1, PSA 100.16, QED 0.7
Compound (SMILES): Cn1c(=O)c2nc(CN(Cc3ccccc3)Cc3ccccc3)[nH]c2n(C)c1=O
InChIKey: RWMBUUVPVLVNSN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.46, ALogP 2.16, HBA 6, HBD 1, PSA 75.92, QED 0.55
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1
InChIKey: VPYUBIJVCMHBKG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.37, ALogP 3.33, HBA 5, HBD 1, PSA 92.06, QED 0.9
Compound (SMILES): O=C1/C(=C\Nc2ccc(Cl)cc2)CCN1c1ncccn1
InChIKey: IKAZGXGHKFOFAH-KHPPLWFESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.75, ALogP 2.86, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: RNISQKYAJCJDHF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 237.24, ALogP 2.37, HBA 6, HBD 0, PSA 82.06, QED 0.46
Compound (SMILES): Cc1nc(O)nc(O)c1S(=O)(=O)Nc1ccc(F)cc1F
InChIKey: QAISEYQOEDIKPN-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 317.27, ALogP 1.28, HBA 6, HBD 3, PSA 112.41, QED 0.79
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)Nc3nonc3C)nnc2-c2ccoc2C)c1
InChIKey: FCJIWEWHSNXVAJ-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 410.46, ALogP 3.57, HBA 9, HBD 1, PSA 111.87, QED 0.48
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(O)cc1
InChIKey: HRDUFPJAENQUSW-YBFXNURJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.41, ALogP 3.05, HBA 6, HBD 2, PSA 104.78, QED 0.51
Compound (SMILES): Br.CCN(CC)S(=O)(=O)c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1
InChIKey: GTNCCCIARFXAPZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.46, ALogP 3, HBA 5, HBD 0, PSA 68.09, QED 0.54
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)NCc1cccs1
InChIKey: AZOAATLDBZVDST-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 304.37, ALogP 1.32, HBA 4, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CCCCc1cc(=O)oc2cc(OCC(=O)N(CC)CC)c(Cl)cc12
InChIKey: DQOOFGIVVHXCLK-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 365.86, ALogP 4.04, HBA 4, HBD 0, PSA 59.75, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)COc2ccccc2)cc1Cl
InChIKey: JGPSDQIGZRXNDV-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 291.73, ALogP 3.37, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: NVSLUHWWAYMXSZ-PJEZACDQSA-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 410.43, ALogP 3.68, HBA 5, HBD 0, PSA 70.83, QED 0.49
Compound (SMILES): Clc1ccc(Cl)c(OCc2cc(-c3ccccc3Cl)on2)c1
InChIKey: FAGDJLKYQVYUJT-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 354.62, ALogP 5.88, HBA 3, HBD 0, PSA 35.26, QED 0.59
Compound (SMILES): CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2cccs2)C1=O
InChIKey: VSMBCLCRXULJHY-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 393.47, ALogP 2.98, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): O=C(CSc1ccc(-c2ccncc2)nn1)c1ccccc1
InChIKey: QZVAJURRIIQZQQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 307.38, ALogP 3.51, HBA 5, HBD 0, PSA 55.74, QED 0.53
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1
InChIKey: NAHKLQZJCIXEQS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.39, ALogP 3.94, HBA 4, HBD 1, PSA 83.55, QED 0.55
Compound (SMILES): Cc1ccc(C)c(-n2cc(CN3CCNC(=O)CC3)c(-c3ccccc3)n2)c1
InChIKey: YQGJZBZNTUHHIF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 374.49, ALogP 3.48, HBA 4, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCCCC3C)no2)c1
InChIKey: MBDOKCWXHOFUAZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 300.36, ALogP 3.36, HBA 4, HBD 0, PSA 55.57, QED 0.87
Compound (SMILES): COc1ccc(-c2noc3cc(C(F)(F)F)cnc23)cc1
InChIKey: QQWCRGWSBNBMOE-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 294.23, ALogP 3.92, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COC1(OC)N=C(N)C2(C#N)C(c3cccc(Oc4ccccc4)c3)C12C#N
InChIKey: XVNXFLCFBRUWDE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.4, ALogP 2.91, HBA 7, HBD 1, PSA 113.65, QED 0.81
Compound (SMILES): CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIKey: APTPKWBRUGHNJB-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 466.51, ALogP 2.57, HBA 7, HBD 1, PSA 76.04, QED 0.62
Compound (SMILES): COc1cc(Br)c(CCNC(=O)Cc2ccccc2)cc1OC
InChIKey: ZVAAFEYKSPWRAB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.27, ALogP 3.37, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCCC2)c(OC)cc1Br
InChIKey: LHEUXZPVBVHRNU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.26, ALogP 2.64, HBA 4, HBD 0, PSA 55.84, QED 0.82
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1ccc(C)cc1)=C(Cl)Cl
InChIKey: WIORAUDKDZYFMG-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 366.18, ALogP 4.6, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1
InChIKey: DXYXVWWGEXIRHM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.46, ALogP 2.05, HBA 7, HBD 3, PSA 124.16, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)cc1
InChIKey: UPLOQKSECYSGGZ-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 350.37, ALogP 3.62, HBA 4, HBD 2, PSA 88.41, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCC3)c(C)o2)cc1
InChIKey: ADZUUVLWQZFZLB-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 360.48, ALogP 3.27, HBA 4, HBD 1, PSA 78.19, QED 0.8
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N3CCCC(C)C3)o2)c(OC)c1
InChIKey: FOGHZHITTDWBPI-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 377.47, ALogP 3.1, HBA 7, HBD 0, PSA 77.69, QED 0.72
Compound (SMILES): CSc1nc2ccccc2n1Cc1cccc([N+](=O)[O-])c1
InChIKey: GIUCGILNULGOTJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.36, ALogP 3.71, HBA 5, HBD 0, PSA 60.96, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)c3cc4c(cc3n2)OCO4)cc1
InChIKey: XAESXNPBEDJXJH-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 337.34, ALogP 2.93, HBA 6, HBD 1, PSA 82.57, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: BDGUCTNPAJGHGE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 467.61, ALogP 3.13, HBA 6, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): CCOC(=O)C(C)Oc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1
InChIKey: COLSCMUBYGERKI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.62, ALogP 3.33, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): COc1cccc2cc(C(=O)Oc3ccc(NC(C)=O)cc3)c(=O)oc12
InChIKey: WVZMSHWTMAHDQJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  34910 nM (pChEMBL 4.456999778747559)
Descriptors: MW 353.33, ALogP 2.98, HBA 6, HBD 1, PSA 94.84, QED 0.44