lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2nc(SCCN3CCOCC3)[nH]c2cc1C
InChIKey: JMRUUOVLPSXXQH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.42, ALogP 2.6, HBA 4, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): Clc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1
InChIKey: PRWYOJRMGLXQPG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.8, ALogP 4.4, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): CCCN1C2CCCC1CC(N=C(S)Nc1ccc(OC)cc1)C2
InChIKey: HPARVONAADRRGI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 347.53, ALogP 4.19, HBA 3, HBD 2, PSA 36.86, QED 0.48
Compound (SMILES): Cl.N=c1n(CCO)c2ccccc2n1CCOc1ccc(Cl)cc1Cl
InChIKey: RRBQHDDVDCVMCE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.25, ALogP 3.3, HBA 5, HBD 2, PSA 63.17, QED 0.7
Compound (SMILES): CCCC(=O)Nc1cc(Cl)ccc1C
InChIKey: ODNNNBHENXCYOD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.69, ALogP 3.39, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCCc1c(C)nc2c(Br)cccc2c1Cl
InChIKey: DPKWYUMSUIDWKH-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 298.61, ALogP 4.91, HBA 1, HBD 0, PSA 12.89, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)c2c(N)c(-c3nc(-c4ccc5c(c4)OCO5)cs3)c3ccccn23)cc1C
InChIKey: QLLGWIRMLVNPOO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.55, ALogP 5.89, HBA 7, HBD 1, PSA 78.85, QED 0.33
Compound (SMILES): COc1ccc(OCC(=O)OC(C)CN2CCOCC2)cc1
InChIKey: QPRALKNZTWGEBS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.36, ALogP 1.34, HBA 6, HBD 0, PSA 57.23, QED 0.71
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(=O)o1
InChIKey: VIJRQPQWTZYIJO-AATRIKPKSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.25, ALogP 2.46, HBA 6, HBD 1, PSA 110.65, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2Cc2ccco2)c1
InChIKey: MNPPMNVPLBAQSQ-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 480.62, ALogP 4.66, HBA 9, HBD 1, PSA 98.73, QED 0.27
Compound (SMILES): COc1cc(-c2nc3cnccn3c2Nc2ccc(C)cc2)ccc1O
InChIKey: WJSRHXKYJZWAKH-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 346.39, ALogP 4.16, HBA 6, HBD 2, PSA 71.68, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(N)=O)c1C
InChIKey: LNNPXWRJOQMIQV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.46, ALogP 2.62, HBA 6, HBD 2, PSA 110.96, QED 0.77
Compound (SMILES): CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1
InChIKey: MEAAFDZCBSMVTM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.36, ALogP 3.41, HBA 6, HBD 0, PSA 74.97, QED 0.63
Compound (SMILES): COc1cc(C2C=C(C34CC5CC(CC(C5)C3)C4)N=C(S)N2)cc(OC)c1OC
InChIKey: NBKOLADYUCUELK-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 414.57, ALogP 4.74, HBA 5, HBD 2, PSA 52.08, QED 0.68
Compound (SMILES): O=C(NCc1cccs1)c1cc2c(s1)-c1ccccc1OC2
InChIKey: LYAVSQAXRGJZJX-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 327.43, ALogP 4.3, HBA 4, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): Cc1sc2ncnc(N3CCC(C)CC3)c2c1C
InChIKey: ULAJRRVRQCBDKJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.39, ALogP 3.54, HBA 4, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: GIHSZHCNERHCKY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.49, ALogP 2.83, HBA 5, HBD 1, PSA 75.17, QED 0.7
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIKey: KGNMPMDKCLEBKG-UNOMPAQXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.39, ALogP 3.41, HBA 4, HBD 2, PSA 91.64, QED 0.5
Compound (SMILES): O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: PPFBVVKWYQVYKJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based Screen to Identify Antagonists of CRE-BLA. (Class of assay: confirmatory) [Related pubchem assays: 729, 851, 736, 843 ]
Measurement: IC50 = 2269 nM (pChEMBL 5.639999866485596)
Descriptors: MW 251.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): CC(=O)c1ccccc1NC(=O)c1ccc2c(c1)NC(=O)C(C)S2
InChIKey: ZFTPLJYMDBUSPJ-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 340.4, ALogP 3.57, HBA 4, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): Cc1ccc(C)c(OCCn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1
InChIKey: BWIYWPBAPWXOGJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.56, ALogP 4.22, HBA 7, HBD 0, PSA 71.05, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(N)=O
InChIKey: IHPOVUXVIZRYAC-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 202.22, ALogP 0.67, HBA 4, HBD 1, PSA 73.8, QED 0.78
Compound (SMILES): CC(C)(C)NCc1ccccc1OCc1cccs1.Cl
InChIKey: ADMFLIUQABQVOH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 275.42, ALogP 4.22, HBA 3, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): COc1ccccc1N1N=C(c2cccs2)CC1c1ccccc1
InChIKey: OPVIXQGOGPJATJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.44, ALogP 5.11, HBA 4, HBD 0, PSA 24.83, QED 0.66
Compound (SMILES): CC1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NC(C)C)cc2)C1
InChIKey: OQEWBMMTXOKEJU-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 372.51, ALogP 5.41, HBA 2, HBD 1, PSA 34.03, QED 0.65
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nc2ccccc2[nH]1
InChIKey: HRCGOBVLZLYNFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.48, ALogP 3.59, HBA 7, HBD 3, PSA 120.96, QED 0.21
Compound (SMILES): C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIKey: HUTQEBDEWRDATM-QSIGRPEZSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 649.83, ALogP 7.08, HBA 8, HBD 0, PSA 82.48, QED 0.07
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: IJFIZYHSMILSQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.43, ALogP 4.14, HBA 4, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): Cn1nc(CC(=O)NC2CCCCCC2)c2ccccc2c1=O
InChIKey: LPZMAXDOLFVYSP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.4, ALogP 2.31, HBA 4, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(c1nnc(-c2ccccc2)o1)c1ccccc1F
InChIKey: XYLHEKBCKILBND-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 404.4, ALogP 5.29, HBA 6, HBD 1, PSA 94.09, QED 0.35
Compound (SMILES): CCOc1ccc2nc(N3CCOCC3)nc(C)c2c1
InChIKey: DIZFFEFTJSSWJW-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 273.34, ALogP 2.17, HBA 5, HBD 0, PSA 47.48, QED 0.86
Compound (SMILES): O=C(O)C(=O)O.O=Cc1cc(Cl)ccc1OCCN1CCC(Cc2ccccc2)CC1
InChIKey: ZPKFGWVMKDZHPP-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 357.88, ALogP 4.49, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2sc(-n3nc(C)c(Cc4ccc5c(c4)OCO5)c3C)nc2C)c1
InChIKey: GZPFLYDMAGGIBT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 488.57, ALogP 5.03, HBA 8, HBD 1, PSA 95.34, QED 0.38
Compound (SMILES): Cc1nc2ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc3c2s1
InChIKey: IFQFNUKITGLCGT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.45, ALogP 4.24, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): CCCc1cc(N2CCN(c3cc(Cl)ccc3C)CC2)n2cnnc2n1
InChIKey: AGGUJYWPLIWBRX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.89, ALogP 3.37, HBA 6, HBD 0, PSA 49.56, QED 0.7
Compound (SMILES): Cc1ccc(/C=C/C2=NN(Cc3ccccc3Cl)C(=O)CC2)cc1
InChIKey: ZFEZVADMEJNJRQ-ZHACJKMWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.84, ALogP 4.84, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: AQGMOOUYVDDMEG-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 271.71, ALogP 3.86, HBA 2, HBD 2, PSA 64.92, QED 0.87
Compound (SMILES): COC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3)c(=S)[nH]c2c1
InChIKey: ZNAATCORTWQKDC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.38, ALogP 2.84, HBA 6, HBD 1, PSA 73.32, QED 0.59
Compound (SMILES): COc1ccccc1-c1nc2ccccc2c(=O)n1NC(=O)c1cccs1
InChIKey: NYQFHMRFRSLCTN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 377.43, ALogP 3.52, HBA 6, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): CCCCOc1ccc(CSCCN=C(N)N)cc1.O=S(=O)(O)O
InChIKey: UVAPLXCQOIINSK-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 281.43, ALogP 2.37, HBA 3, HBD 2, PSA 73.63, QED 0.41
Compound (SMILES): Cc1csc2ncnc(NCCc3ccccn3)c12
InChIKey: ZMLYWILKPHBLAM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 3.05, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): OCCN1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1
InChIKey: WTNXYCBWCYPVGU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.44, ALogP 3.16, HBA 6, HBD 1, PSA 65.63, QED 0.59
Compound (SMILES): COc1ccccc1Nc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)s1
InChIKey: YJBZEVBHZQPGKC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.51, ALogP 3.37, HBA 8, HBD 2, PSA 96.45, QED 0.58
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)N1CCCCC1
InChIKey: BIZAQLNMDJHGTL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.4, ALogP 2.58, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cc1cc(NN)nc2ccc(Cl)cc12
InChIKey: DMGKVZOWCYLRCW-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 207.66, ALogP 2.48, HBA 3, HBD 2, PSA 50.94, QED 0.56
Compound (SMILES): COc1cccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)c1OC
InChIKey: JAKFBMUCNCNEIU-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 419.3, ALogP 4.18, HBA 7, HBD 1, PSA 61.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1
InChIKey: VLCHGMBKIZTJSG-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 444.49, ALogP 2.81, HBA 8, HBD 1, PSA 102.66, QED 0.59
Compound (SMILES): Cc1cc2ncc(S(=O)(=O)c3ccccc3)c(N)n2n1
InChIKey: ZXARUIJHQMSMCZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 288.33, ALogP 1.45, HBA 6, HBD 1, PSA 90.35, QED 0.77
Compound (SMILES): CCN(CC)C(=O)Cn1cc(SCC(=O)Nc2cc(OC)ccc2OC)c2ccccc21
InChIKey: XIBHOWDXUGGSME-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 455.58, ALogP 4.26, HBA 6, HBD 1, PSA 72.8, QED 0.46
Compound (SMILES): O=C(O)CCCNS(=O)(=O)c1ccc(F)cc1
InChIKey: BPQIMZMQDTUPAE-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. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 261.27, ALogP 0.97, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): CC(OC(=O)CCCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: VYEFQWFBPYIWIA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.28, ALogP 3.34, HBA 6, HBD 1, PSA 105.67, QED 0.51
Compound (SMILES): COc1ccc(C(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(OC)c1
InChIKey: XVLRWPXIHWUUGL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.39, ALogP -0.12, HBA 11, HBD 0, PSA 123.65, QED 0.39
Compound (SMILES): Fc1ccc(C[n+]2csc3ccccc32)cc1.[Br-]
InChIKey: FRYWWFXEQPTIAO-UHFFFAOYSA-M
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 244.31, ALogP 3.38, HBA 1, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): COc1ccc(-n2c(SCC(=O)N3CCCC(C)C3)nnc2-c2cccnc2)cc1
InChIKey: HWBDTGSSEWJQIJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.54, ALogP 3.69, HBA 7, HBD 0, PSA 73.14, QED 0.56
Compound (SMILES): Cc1cccc(Nc2nc(C)nc3c2oc2ccccc23)c1.Cl
InChIKey: NBQWGPBNCFKKKI-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 289.34, ALogP 4.74, HBA 4, HBD 1, PSA 50.95, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc(C=O)c2c1
InChIKey: TUWARWGEOHQXCO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 175.19, ALogP 1.99, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): CC(C)COC(=O)/C(C#N)=C/c1c[nH]c2ccccc12
InChIKey: HEJGNSNCEFEDRR-KPKJPENVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.32, ALogP 3.27, HBA 3, HBD 1, PSA 65.88, QED 0.53
Compound (SMILES): C=CCn1c(S)nnc1-c1ccc2ncccc2c1
InChIKey: CEZAONSETAZGPW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.35, ALogP 2.97, HBA 5, HBD 1, PSA 43.6, QED 0.59
Compound (SMILES): C[C@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=C/C=C\C=C/[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
InChIKey: APKFDSVGJQXUKY-QSUOZIAVSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 924.09, ALogP 0.71, HBA 17, HBD 12, PSA 319.61, QED 0.17
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(CCO)CC4)ncnc32)cc1
InChIKey: BUAHNKMYLRTGSL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.52, ALogP 3.21, HBA 7, HBD 1, PSA 66.65, QED 0.51
Compound (SMILES): CCOc1ccc(-n2c(SCC)nc3c(c2=O)SCC3)cc1
InChIKey: YWLWSZHUNRVPPE-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 334.47, ALogP 3.39, HBA 6, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): O=C(O)/C(=C\c1ccc(-c2ccc(F)cc2)o1)c1ccccc1
InChIKey: GCHFWQKMVKXUSR-ATVHPVEESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 308.31, ALogP 4.71, HBA 2, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): Cn1ncc(C(=O)N2CCN(c3ccccc3F)CC2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: IWIMHKTWSCLGIW-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 471.58, ALogP 3.64, HBA 6, HBD 0, PSA 70.91, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)CC1CC2CCC1C2
InChIKey: WVXQIFHZFBESRP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.55, ALogP 4.27, HBA 5, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): C#CCNC(=O)/C=C/c1ccc(OC)cc1
InChIKey: YNWQCBGTGGXNSA-RMKNXTFCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 215.25, ALogP 1.46, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1
InChIKey: AMCDOYQAFPUTSD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.13, ALogP 3.77, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=S)c2ccc3ccccc3n2)cc1
InChIKey: IASFJBXCNOUNBF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 308.41, ALogP 4.42, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): COCc1nc(O)c2c(C)c(C)sc2n1
InChIKey: MAUDJSGGGAEUPZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 224.28, ALogP 2.16, HBA 5, HBD 1, PSA 55.24, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)C(NC(=O)Cc2cccs2)c2ccccc2)cc1
InChIKey: FVIFUHYJBMLUAX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.47, ALogP 3.8, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): Cc1csc(SCC(=O)Nc2cccc3nsnc23)n1
InChIKey: VNQGXXONUYMCKP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.44, ALogP 3.19, HBA 7, HBD 1, PSA 67.77, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC(C)c3ccccc3)cc2)cc1
InChIKey: REHLARHKVJVTKC-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 451.55, ALogP 3.61, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): CCN(CC)c1ccc2oc(=O)c(C)nc2c1
InChIKey: BZXSPQQTKVLHBT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.28, ALogP 2.34, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2-c2cccc(C(=O)O)c2)cc1
InChIKey: YBKYGBLZJWTBLO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.39, ALogP 4.17, HBA 3, HBD 2, PSA 79.53, QED 0.7
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc3oc(C(=O)O)c(C)c3c2)cc1
InChIKey: ZLMYCOWUANVKID-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 375.4, ALogP 2.93, HBA 5, HBD 2, PSA 105.84, QED 0.69
Compound (SMILES): Cc1ccc2ccc(C3C(=O)c4ccccc4C3=O)nc2c1
InChIKey: HUNOPLLEKHNEKN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 13156.33 nM (pChEMBL 4.880000114440918)
Descriptors: MW 287.32, ALogP 3.71, HBA 3, HBD 0, PSA 47.03, QED 0.64
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCn2ccnc2C)CC1
InChIKey: JAMJYNNOJRZOGY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 417.94, ALogP 3.65, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): CCN1CCN(CCCNC(=O)C2CCCN(c3nnc(-n4cccc4)s3)C2)CC1
InChIKey: DDGDICBAMPKPJO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.61, ALogP 1.69, HBA 8, HBD 1, PSA 69.53, QED 0.64
Compound (SMILES): Cc1nn(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(=O)c2cccn12
InChIKey: MZDFLXHEJSUBAA-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 385.86, ALogP 1.81, HBA 6, HBD 0, PSA 62.85, QED 0.69
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCC1CCCC1
InChIKey: JHUQTSSHKCFBMA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.9, ALogP 5.1, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIKey: OBHPZGCUDBEXBJ-VJPWSNCUSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.59, ALogP 6.61, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(S)=Nc2cc(C)cc(C)c2)ccc1Cl
InChIKey: UAESCBDZPWVNHD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.02, ALogP 5.8, HBA 4, HBD 3, PSA 79.79, QED 0.24
Compound (SMILES): O=C(O)CCNc1ccccc1C(=O)O
InChIKey: IMRIVMODOMQPRR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 209.2, ALogP 1.27, HBA 3, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)NCc1ccccn1
InChIKey: HDBAJGMVXKCIHH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.81, ALogP 2.9, HBA 2, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)NCc1cccnc1
InChIKey: MKTOMNCSAYZJMT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.43, ALogP 2.11, HBA 5, HBD 1, PSA 80.12, QED 0.72
Compound (SMILES): O=C(O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)cc1
InChIKey: PNCALCVSMJUTNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.28, ALogP 3.49, HBA 7, HBD 2, PSA 148.5, QED 0.52
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1nc(C)cc1C
InChIKey: ZNYKTPUYSVDYOK-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 329.41, ALogP 4.03, HBA 5, HBD 0, PSA 58.91, QED 0.56
Compound (SMILES): N#C/C(=C\c1c[nH]nc1-c1ccccc1Br)C(=O)O
InChIKey: XGVODAZGSNXXPY-VMPITWQZSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 3583.62 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.13, ALogP 2.83, HBA 3, HBD 2, PSA 89.77, QED 0.67
Compound (SMILES): CCn1c(S)nnc1CSCc1ccccc1
InChIKey: RZEKUZLHJKZOPY-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 265.41, ALogP 3.02, HBA 5, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): Cc1ccc(C)c(Cn2c(=O)n(Cc3ccccc3)c(=O)c3c2c2cc(C)ccc2n3C)c1
InChIKey: XRUGLMZSSUXJQD-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 437.54, ALogP 4.68, HBA 5, HBD 0, PSA 48.93, QED 0.41