lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccccc1F
InChIKey: GRJRWHDKYALSQQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.37, ALogP 3.56, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1ccccc1OCCCCn1ncc2ccc(OC)c(OC)c2c1=O
InChIKey: CFLCHSQBNMWGMU-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 384.43, ALogP 3.28, HBA 7, HBD 0, PSA 71.81, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2c1c(=O)oc1ccccc12
InChIKey: DFQHYXIJNDNMDW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.51, ALogP 2.92, HBA 7, HBD 1, PSA 118.81, QED 0.35
Compound (SMILES): COc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1
InChIKey: VGYCHSOZFBOOKO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1
InChIKey: PYNJLWRXJQEMHX-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 428.55, ALogP 4.78, HBA 4, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1[S+]([O-])C(F)(F)F
InChIKey: BZTOYAGCOKKEKQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.29, ALogP 3.11, HBA 3, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)cc1
InChIKey: PPDKYWVANSHQLF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 422.55, ALogP 4.29, HBA 5, HBD 2, PSA 58.98, QED 0.37
Compound (SMILES): O=C(CN(C1CC1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1
InChIKey: FTNLWFHVKCMSJG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.64, ALogP 3.09, HBA 5, HBD 2, PSA 112.65, QED 0.56
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)COc3ccc4ccc(=O)oc4c3)c2C)no1
InChIKey: ZHAJWAQKABIKPZ-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 378.38, ALogP 3.76, HBA 7, HBD 0, PSA 87.47, QED 0.39
Compound (SMILES): CCNc1nc(NCC)nc(Oc2ccc(OCc3ccccc3)nn2)n1
InChIKey: FEAQYCLFFWGKRM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.41, ALogP 2.9, HBA 9, HBD 2, PSA 106.97, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-n3nncc3C(C)(C)C)cc2)cc1
InChIKey: WNDSMKUDSOGQMQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.42, ALogP 3.83, HBA 5, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1Cc1cccs1
InChIKey: WQDRBDTZCCIKFT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.44, ALogP 3.96, HBA 6, HBD 1, PSA 68.53, QED 0.53
Compound (SMILES): CCOC(=O)CCC(=O)N1CCNC(=O)C1
InChIKey: VEZADLWUKTUNMP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.25, ALogP -0.71, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): O=C(Cc1cn2ccsc2n1)NCCc1ccc(F)cc1
InChIKey: WYXFJIWRAOTKDY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.36, ALogP 2.44, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCCSc2ccc(Cl)cc2)c1
InChIKey: ZGWXCNXAALTBRS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.94, ALogP 5.45, HBA 2, HBD 2, PSA 24.39, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIKey: QNCZOYZENQPUTI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.41, ALogP 2.6, HBA 5, HBD 1, PSA 73.86, QED 0.87
Compound (SMILES): CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)C2c2ccncc2)cc1C
InChIKey: PLVZTTYANIEOSI-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 438.52, ALogP 4.18, HBA 6, HBD 1, PSA 88.96, QED 0.42
Compound (SMILES): Cc1ccccc1CC1(CO)CCCN(Cc2ccc3c(c2)OCCO3)C1
InChIKey: UOEVWYFWEIUSDF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.49, ALogP 3.58, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): Cc1ccc(N/C([S-])=C(/C(=O)c2ccc(Cl)s2)[n+]2cccc(CO)c2)cc1C
InChIKey: IMCDFTBBXUAHFN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.98, ALogP 4.47, HBA 5, HBD 2, PSA 53.21, QED 0.26
Compound (SMILES): CC(C)(C)SCCNC(=O)/C=C/c1ccc(F)cc1
InChIKey: AXNNUFZXRDEQFA-RMKNXTFCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.4, ALogP 3.49, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCCOCC(C)OCC(C)O
InChIKey: WEZPLQKRXDBPEP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 176.26, ALogP 1.2, HBA 3, HBD 1, PSA 38.69, QED 0.59
Compound (SMILES): COc1cccc(CNCCNC(=O)c2nonc2N)c1.Cl
InChIKey: ABCGTKCFHJUEHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.31, ALogP 0.18, HBA 7, HBD 3, PSA 115.3, QED 0.62
Compound (SMILES): COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1O
InChIKey: HHQNQCNSFXXARE-GXDHUFHOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.42, ALogP 4.53, HBA 5, HBD 2, PSA 88.88, QED 0.68
Compound (SMILES): CCN=C(S)NNC(=O)c1ccc(=O)n(Cc2ccccc2)c1
InChIKey: LUHMAGRQMLKILS-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 330.41, ALogP 1.44, HBA 4, HBD 3, PSA 75.49, QED 0.34
Compound (SMILES): CC(C)C(=O)Nc1nnc(-c2ccco2)s1
InChIKey: PJGALMJKAJXGOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.28, ALogP 2.39, HBA 5, HBD 1, PSA 68.02, QED 0.89
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: GMUNCVOUWRNZND-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 340.42, ALogP 3.16, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): CN(C)c1ccc(NC(=O)/C=C\C(=O)O)cc1
InChIKey: YVQGKOJJBOYTDX-FPLPWBNLSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 20430 nM (pChEMBL 4.690000057220459)
Descriptors: MW 234.25, ALogP 1.33, HBA 3, HBD 2, PSA 69.64, QED 0.77
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2cc(F)ccc2F)c([N+](=O)[O-])c1
InChIKey: DIFSJSHTOAJGJV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 518.52, ALogP 4.91, HBA 5, HBD 3, PSA 127.36, QED 0.2
Compound (SMILES): Cc1ccccc1OC(C)C(=O)NC1CCCC1
InChIKey: JQJQITAXSYCQJD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 247.34, ALogP 2.82, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Fc1ccc(C(CCNCc2cccs2)c2ccco2)cc1
InChIKey: OTEYWWXSVWLODG-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 315.41, ALogP 4.79, HBA 3, HBD 1, PSA 25.17, QED 0.63
Compound (SMILES): COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC
InChIKey: PDRAOOKFGCLXLN-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.52, ALogP 3.95, HBA 8, HBD 2, PSA 117.43, QED 0.35
Compound (SMILES): COc1ccc2cc(CN(CC3CCCO3)S(=O)(=O)c3ccccc3Cl)c(O)nc2c1
InChIKey: XVRPAZVOFWJMRS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.96, ALogP 3.97, HBA 6, HBD 1, PSA 88.96, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1)C1C2CCCC1C2Cl
InChIKey: ITYHHDMRFWDMBV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.78, ALogP 2.87, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2
InChIKey: JWQQOJJCZPLJLG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.42, ALogP 2.49, HBA 10, HBD 0, PSA 92.25, QED 0.47
Compound (SMILES): N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc2ccccc2c1
InChIKey: XPBDAKSBTLAVAT-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 380.47, ALogP 6.11, HBA 3, HBD 1, PSA 52.89, QED 0.46
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(COc2cc(Cl)ccc2Cl)o1
InChIKey: NYWOKWYZLCXSSJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.2, ALogP 4.81, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)NCc1ccccc1F
InChIKey: ULNBKCBJTNMXII-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.38, ALogP 1.92, HBA 4, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: SGXZHDKUJYHHBK-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 453.64, ALogP 4.4, HBA 9, HBD 0, PSA 62.97, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C(=O)N2NC(=O)c2ccncc2)cc1
InChIKey: AESGEUBSEOSYHU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 493.91, ALogP 3.25, HBA 6, HBD 2, PSA 120.94, QED 0.54
Compound (SMILES): Clc1ccc(Cl)c(OCCCCN2CCCCC2)c1
InChIKey: GUYIQVFKWDCCGO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.25, ALogP 4.64, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cccnc3)C2)cc1
InChIKey: LCASJHKOVPRWNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.56, ALogP 0.49, HBA 6, HBD 2, PSA 139.53, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1CCC(C)CC1
InChIKey: OBGLDTWNYNQIFN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.36, ALogP 2.14, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCN(CC)C(=O)CSc1nnc2nnc3cc(OC)ccc3n12
InChIKey: RGDKFBLYKSAUDM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.42, ALogP 1.64, HBA 8, HBD 0, PSA 85.51, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Cc2ccc3c(c2)OCO3)c(O)c1
InChIKey: VBRSTUPULLHMED-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 286.28, ALogP 2.55, HBA 5, HBD 1, PSA 64.99, QED 0.87
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCC(Cc2ccccc2)CC1
InChIKey: PVQGKFFWSQEPOA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 481.64, ALogP 4.21, HBA 6, HBD 1, PSA 63.27, QED 0.55
Compound (SMILES): COc1ccc(CN(CCCN2CCOCC2)C(=O)Nc2cccc(Cl)c2)cc1OC
InChIKey: IXVFBDGOVBONJZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.96, ALogP 4.11, HBA 5, HBD 1, PSA 63.27, QED 0.63
Compound (SMILES): Cc1cc(-c2ccccc2)nc2[n+]1CCN2C.[Br-]
InChIKey: MGRSSBYEFXHOQY-UHFFFAOYSA-M
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 226.3, ALogP 1.79, HBA 2, HBD 0, PSA 20.01, QED 0.69
Compound (SMILES): Cc1cccc(CCNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIKey: LKTCVZNMBWKZQK-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 422.57, ALogP 2.69, HBA 4, HBD 1, PSA 83.55, QED 0.74
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)nc1)NCc1ccc2c(c1)OCO2
InChIKey: NRLUDFAOVILQIF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.74, ALogP 1.94, HBA 6, HBD 1, PSA 86.75, QED 0.66
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)CC3CCCC3)ccc2N2CCOCC2)cc1
InChIKey: KELQIMQEZASCIC-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 473.6, ALogP 3.85, HBA 6, HBD 2, PSA 96.97, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2sccc2SCC#N)cc1
InChIKey: DGXNPEWTHYPMMI-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 304.4, ALogP 3.62, HBA 5, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): N#C/C(=C\C1CC=CCC1)c1nc2ccccc2[nH]1
InChIKey: QKMTWUWWDIDYLL-JLHYYAGUSA-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 249.32, ALogP 3.83, HBA 2, HBD 1, PSA 52.47, QED 0.65
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NCc3ccco3)c2)cc1
InChIKey: JBDSUQUPGGSFHW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.47, ALogP 2.86, HBA 6, HBD 2, PSA 114.71, QED 0.53
Compound (SMILES): CC1CCCCC1NC(=O)COCc1cc(-c2cccs2)on1
InChIKey: SBYJALQCSNMVCU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.44, ALogP 3.61, HBA 5, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): COc1ccccc1N=C(S)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: TZTQLJNHTPYKHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.28, ALogP 5.35, HBA 4, HBD 3, PSA 82.33, QED 0.24
Compound (SMILES): CC1CN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)CC(C)O1
InChIKey: JIQBEHFLFGHHDO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 407.52, ALogP 3.3, HBA 6, HBD 1, PSA 91.14, QED 0.84
Compound (SMILES): Cc1ccc(C)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIKey: PKMRTMGCKJEDSI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.54, ALogP 3.63, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1OC
InChIKey: SZGWXWNWDNZSEI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 578.78, ALogP 4.62, HBA 7, HBD 0, PSA 93.22, QED 0.33
Compound (SMILES): CCC(=O)Nc1cc(C)c(NC(=O)c2ccco2)cn1
InChIKey: PCEHFEZAFFNINB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 273.29, ALogP 2.58, HBA 4, HBD 2, PSA 84.23, QED 0.9
Compound (SMILES): COC(=O)CNC(=O)COC(=O)Cc1ccc(Cl)cc1
InChIKey: RYKDMIHPOHQYBT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.71, ALogP 0.71, HBA 5, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): COc1cc(NC(=O)CSc2nc(C)c(C)c(C)n2)c(C)cc1[N+](=O)[O-]
InChIKey: HVASZOOPXOTOIQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.44, ALogP 3.36, HBA 7, HBD 1, PSA 107.25, QED 0.36
Compound (SMILES): Fc1cccc2sc(Nc3nnc(-c4ccccc4)o3)nc12
InChIKey: MAIVGXFDCUKMFV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.33, ALogP 4.23, HBA 6, HBD 1, PSA 63.84, QED 0.61
Compound (SMILES): COc1cc(C)c(C(N)=O)c(OC)n1
InChIKey: OJNJKOPOOFBKLE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 196.21, ALogP 0.51, HBA 4, HBD 1, PSA 74.44, QED 0.76
Compound (SMILES): CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl
InChIKey: YNIQRFDKPHZPPT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.48, ALogP 2.6, HBA 5, HBD 1, PSA 48.83, QED 0.79
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)cc2)n1
InChIKey: KWZCBRQTRBKUHH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 559.67, ALogP 2.94, HBA 8, HBD 2, PSA 147.66, QED 0.45
Compound (SMILES): COC(=O)CC1Oc2ccccc2N(Cc2ccccc2)C1=O
InChIKey: XNOUNVVHOOGGDM-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 311.34, ALogP 2.54, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CC(C)OCCCNC(=O)c1cccs1
InChIKey: SJGXSUSTBXFLPR-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 227.33, ALogP 2.29, HBA 3, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): O=C(Nc1cccc(O)c1)c1ccc(Br)cc1
InChIKey: XNMIUFRRGFZNQW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.13, ALogP 3.41, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): Nc1nc(NCC2CCCO2)nc(Nc2ccccc2)c1[N+](=O)[O-]
InChIKey: YWOJYMZTFUOTST-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 330.35, ALogP 2.3, HBA 8, HBD 3, PSA 128.23, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccn2)n1
InChIKey: QCHJYUQUNBXNMC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 341.4, ALogP 2.61, HBA 6, HBD 2, PSA 92.79, QED 0.67
Compound (SMILES): Cc1ccc(Cl)cc1N(CC(=O)N1CCOCC1)S(C)(=O)=O
InChIKey: XLRDTVOFXOJVQF-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 346.84, ALogP 1.27, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): CCC1CCCN1Cn1cnc2c3ccccc3nc-2c1O
InChIKey: ALJXYQNISKDYBT-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 296.37, ALogP 3.07, HBA 5, HBD 1, PSA 54.18, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCC(=NOCc3ccc(Cl)cc3)CC2)cc1
InChIKey: NTOZCZONYKWSSW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.81, ALogP 4.42, HBA 5, HBD 0, PSA 67.97, QED 0.58
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: SERVAAXTCPAIDB-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 390.44, ALogP 3.25, HBA 4, HBD 1, PSA 79.47, QED 0.52
Compound (SMILES): C=CCN=C(S)N(Cc1ccccc1)Cc1ccc(F)cc1
InChIKey: MMROUTXCBZOQOB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.43, ALogP 4.3, HBA 1, HBD 1, PSA 15.6, QED 0.36
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=N)NOC(=O)C(C)(C)C
InChIKey: FYJMPRCYFCWMCU-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 370.24, ALogP 4.38, HBA 5, HBD 2, PSA 88.21, QED 0.47
Compound (SMILES): Cc1cc(C(c2ccc(O)cc2)c2cc(C)c(O)cc2C)c(C)cc1O
InChIKey: PFYOKZAFMIWTQL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4701 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.44, ALogP 5.22, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): CC1CCCCN1c1nnc(N)s1
InChIKey: SUEKEBZZJTVYHM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 198.29, ALogP 1.5, HBA 5, HBD 1, PSA 55.04, QED 0.74
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)OC2)c1ccc(Cl)cc1
InChIKey: BOXUNRJUJOQKBW-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 287.7, ALogP 3.26, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COC(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIKey: HCCWDPRRDJWNIU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.19, ALogP 1.78, HBA 5, HBD 1, PSA 90.7, QED 0.63
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(C4CCCCC4)n3)c(OC)n2)cc1
InChIKey: DHSNRPNKFROLHC-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 365.43, ALogP 4.86, HBA 6, HBD 0, PSA 70.27, QED 0.64
Compound (SMILES): Cn1nc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2c1=O
InChIKey: ACRPGFQTNGPPRE-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 438.53, ALogP 3.48, HBA 5, HBD 0, PSA 58.44, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(C(=O)CCN2CCOCC2)cc(C(C)(C)C)c1O
InChIKey: YKSDUVOHAYRVMV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.5, ALogP 3.89, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cc1cccc(N2C(=O)NC(=O)/C(=C/NCCCN3CCOCC3)C2=O)c1C
InChIKey: SBXWFBUNUCBKEA-SSZFMOIBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.45, ALogP 1.08, HBA 6, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)NCCCN1CCN(C2CCCCC2)CC1
InChIKey: ATYDHBJOBPJDKR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 358.53, ALogP 3.46, HBA 3, HBD 2, PSA 47.61, QED 0.77
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)C1=COCCO1
InChIKey: GJYCIBJNVBRJSJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.33, ALogP 1.89, HBA 7, HBD 1, PSA 78.91, QED 0.91
Compound (SMILES): CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)C1CCOCC1
InChIKey: TWHORTHDNSJUGI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.43, ALogP 1.15, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CC(C)OC(C)C2)cc1C
InChIKey: VMDPAZZHRVIKEL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.56, ALogP 3.9, HBA 7, HBD 0, PSA 96.18, QED 0.59
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1
InChIKey: UYBDXNMNFTUYIP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.15, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.84