lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(NC(=O)CN2CCOCC2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: CTKWJAQUTWYBLS-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.44, ALogP 3.76, HBA 5, HBD 1, PSA 78.5, QED 0.72
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCc2ccccc21
InChIKey: RCXSZIQSSSGPNS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.4, ALogP 3.86, HBA 2, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): COc1cc(C(=O)NC(=S)NNC(=O)c2cnccn2)cc(OC)c1OC
InChIKey: YKNJJKREQZTLPY-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 391.41, ALogP 0.45, HBA 8, HBD 3, PSA 123.7, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RXNRGZURASBQFP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 479.56, ALogP 4.69, HBA 6, HBD 0, PSA 92.99, QED 0.39
Compound (SMILES): Cc1cccn2c(=O)c(C=O)c(N3CCCCCC3)nc12
InChIKey: GEOGCSVWNQFJRI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 2.2, HBA 5, HBD 0, PSA 54.68, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCC1=CCCCC1
InChIKey: MCWCQTQSPRJJMM-VAWYXSNFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.36, ALogP 3.71, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(S)n3-c3ccccc3)cc2c1C
InChIKey: ISVWLWDCCGLSAL-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.42, ALogP 4.32, HBA 4, HBD 2, PSA 46.5, QED 0.54
Compound (SMILES): Cc1ccc(Cl)c2c(N=Nc3ccccc3)c(O)[nH]c12
InChIKey: IBLQIPCGFAQYMJ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 285.73, ALogP 5.25, HBA 3, HBD 2, PSA 60.74, QED 0.62
Compound (SMILES): O=C(Nc1cccnc1Cl)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: OGUUKABKEJRXBQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.23, ALogP 4.68, HBA 3, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): Cc1ccc(C2=NN(C(S)=Nc3ccccc3)C(c3ccco3)C2)cc1
InChIKey: BXDJGNOSYSCKOH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.47, ALogP 5.36, HBA 3, HBD 1, PSA 41.1, QED 0.39
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)c(Cl)cc1OCC(=O)O
InChIKey: WSHVWEFJROOJBT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.31, ALogP 5.24, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): Cl.O=C(CN1CCN(C2CCCCC2)CC1)Nc1ccccc1-c1ccccc1
InChIKey: YRQVEUIYULFGLZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.53, ALogP 4.24, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): N#Cc1ccc2ccn(CC(=O)NCc3ccccc3)c2c1
InChIKey: WUOFHEMNQXYJIG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.34, ALogP 2.83, HBA 3, HBD 1, PSA 57.82, QED 0.8
Compound (SMILES): O=[N+]([O-])/C(=C\Nc1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIKey: QYRGUXBFECNJSG-GXDHUFHOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.77, ALogP 3.3, HBA 5, HBD 1, PSA 89.31, QED 0.67
Compound (SMILES): Cc1ccc2nc(NCCO)nc(-c3ccccc3)c2c1
InChIKey: NNZSBOUIZQFZHD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 279.34, ALogP 3.01, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CC1(C)Cc2c(C#N)c(O)nc(-c3ccccc3)c2CS1
InChIKey: IPKOCZSDVPANMQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.39, ALogP 3.89, HBA 4, HBD 1, PSA 56.91, QED 0.87
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccc(O)cc2)n1CCc1ccccc1
InChIKey: UQGBWFQMRURUHG-NTCAYCPXSA-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 368.44, ALogP 4.52, HBA 4, HBD 1, PSA 55.12, QED 0.56
Compound (SMILES): Cc1cccc(NC2=NN=C(c3c(C)[nH]c4ccccc34)CS2)c1
InChIKey: JNSDNRVNLHXIIF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.45, ALogP 4.7, HBA 4, HBD 2, PSA 52.54, QED 0.71
Compound (SMILES): O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1cc(Cl)ccc1O
InChIKey: DUSMYBQFEXKQJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.4, ALogP 3.84, HBA 8, HBD 2, PSA 92.51, QED 0.38
Compound (SMILES): COc1ccc(CNc2nc3c(c(C(F)(F)F)n2)CCCCC3)cc1
InChIKey: MYQKZSPFIJYIQU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.37, ALogP 4.39, HBA 4, HBD 1, PSA 47.04, QED 0.83
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: MXTNZVIHCBHWBV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.41, ALogP 1.52, HBA 7, HBD 1, PSA 126, QED 0.6
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)c2ccc3ccn(C(C)=O)c3c2)CC1
InChIKey: GITMQZVLTGIEGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.47, ALogP 3.31, HBA 6, HBD 0, PSA 54.78, QED 0.62
Compound (SMILES): Cc1occc1C(=O)Nc1nnc(-c2cccs2)s1
InChIKey: VQJZHNAEDKHXAA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.36, ALogP 3.42, HBA 6, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOc1cccc(CNCCNC(=O)c2nonc2N)c1.Cl
InChIKey: PEBFCWZZXGKCKI-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  84171 nM (pChEMBL 4.074999809265137)
Descriptors: MW 305.34, ALogP 0.57, HBA 7, HBD 3, PSA 115.3, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(-c3cccs3)s2)cc1C
InChIKey: ROWBKNSALOBOBL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.42, ALogP 4.14, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Brc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: GQVATYVJIBWCMZ-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 355.26, ALogP 5.72, HBA 2, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): COc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1-c1cc2ccccc2oc1=O
InChIKey: HBUBWCDENLTNGB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 435.86, ALogP 5.14, HBA 5, HBD 1, PSA 77.77, QED 0.42
Compound (SMILES): CCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O
InChIKey: NTFMLJZJBYYPKO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.43, ALogP 2.7, HBA 5, HBD 1, PSA 50.26, QED 0.88
Compound (SMILES): c1nc2sc3c(c2c2nnnn12)CCC3
InChIKey: XBABNRRVIUVTDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.26, ALogP 1.22, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): N#Cc1c(N)n(CCNC(=O)Nc2ccccc2)c2nc3ccccc3nc12
InChIKey: NRSOPYNZUNZZCK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.4, ALogP 2.86, HBA 6, HBD 3, PSA 121.65, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1Sc1ccccc1C(=O)OC
InChIKey: FFIZEFYLPWEFOY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.45, ALogP 4.66, HBA 6, HBD 0, PSA 65.49, QED 0.6
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1Cl
InChIKey: KGLKJDUYBRUHAB-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 498.34, ALogP 3.56, HBA 7, HBD 2, PSA 127.6, QED 0.45
Compound (SMILES): COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC
InChIKey: RJSMGXPFAZSOBL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 443.51, ALogP 3.71, HBA 9, HBD 1, PSA 101.85, QED 0.58
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc4c(c3)OCCO4)o2)c1
InChIKey: NCHMTCFPFPKPET-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.51, ALogP 3.05, HBA 8, HBD 0, PSA 94.76, QED 0.55
Compound (SMILES): c1ccc2[nH]c(-c3ccnc4ccccc34)nc2c1
InChIKey: WQWLWMHHMQYNIE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1
InChIKey: FTIJNRLFGFYJME-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 322.44, ALogP 3.53, HBA 5, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): CC(C)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2
InChIKey: DQCNWUFSLNJXPQ-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 377.58, ALogP 4.11, HBA 6, HBD 0, PSA 49.15, QED 0.74
Compound (SMILES): O=C(c1cc2cc(Br)ccc2o1)N1CCCCC1
InChIKey: IHCYUWXGGPIOME-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 308.18, ALogP 3.82, HBA 2, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)N1Cc1ccco1
InChIKey: MNIVYINOFYUQJA-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 465.58, ALogP 4.61, HBA 5, HBD 1, PSA 82.86, QED 0.57
Compound (SMILES): CC(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1
InChIKey: XAZFMIOYNXWNCL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 337.43, ALogP 2.09, HBA 5, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): COc1ccccc1CN1C(=O)c2ccncc2C1=O
InChIKey: BXSOTVPAROUGPI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.27, ALogP 1.89, HBA 4, HBD 0, PSA 59.5, QED 0.8
Compound (SMILES): Cc1ccc(C)n1-n1c(C)nc2sc3c(c2c1=O)CCCCC3
InChIKey: XVPGXJRPLQSZDM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 327.45, ALogP 3.77, HBA 5, HBD 0, PSA 39.82, QED 0.64
Compound (SMILES): O=C(Nc1ccc(OC(F)F)c(Cl)c1)C(c1ccccc1)c1ccccc1
InChIKey: UIJACPGPTGONRX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.81, ALogP 5.71, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: PROVYLNXVQCEOC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 3078 nM (pChEMBL 5.510000228881836)
Descriptors: MW 445.88, ALogP 3.14, HBA 7, HBD 1, PSA 115.32, QED 0.46
Compound (SMILES): COc1cc(CNc2ccc(N3CCCC3)cc2)ccc1OCc1ccccc1
InChIKey: KEHZNFSRSCBTMV-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 388.51, ALogP 5.49, HBA 4, HBD 1, PSA 33.73, QED 0.55
Compound (SMILES): CCN(CC)C(=O)CSc1nc(C)cc(-c2cccs2)c1C#N
InChIKey: XNHJDOVNGXRGLM-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 345.49, ALogP 3.95, HBA 5, HBD 0, PSA 56.99, QED 0.74
Compound (SMILES): COc1cc(CNCCc2ccccc2)cc(Br)c1OC1CCCC1.Cl
InChIKey: WBNNZQSMEOZUFQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.35, ALogP 5.11, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): NC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: IWQQXEQUSUYYEP-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 390.42, ALogP 1.2, HBA 6, HBD 1, PSA 126.85, QED 0.6
Compound (SMILES): CCOC(=O)NC1(Nc2ccc(Cl)cn2)Oc2ccccc2O1
InChIKey: SLFJWBYSKUDTQA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.75, ALogP 2.98, HBA 6, HBD 2, PSA 81.71, QED 0.84
Compound (SMILES): O=C(COc1cccc(Oc2ccccc2)c1)Nc1ccc(SC(F)F)cc1
InChIKey: ACQKYASSCYGQKI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2430 nM (pChEMBL 5.613999843597412)
Descriptors: MW 401.43, ALogP 5.81, HBA 4, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)N3CCCc4ccccc43)n2)cc1
InChIKey: DPWWPZNLWUXWKM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 3.96, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: IWARXNINJLAYLK-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 14988 nM (pChEMBL 4.820000171661377)
Descriptors: MW 494.59, ALogP 4.74, HBA 5, HBD 1, PSA 70.08, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2cc3cc(C)ccc3nc2O)CC2COCCO2)c1
InChIKey: DANXFEOJFSHPIH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 45850 nM (pChEMBL 4.340000152587891)
Descriptors: MW 421.5, ALogP 4.01, HBA 5, HBD 2, PSA 83.92, QED 0.65
Compound (SMILES): COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC
InChIKey: HCTMUFYOHODCEF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.44, ALogP 4.53, HBA 8, HBD 1, PSA 115.24, QED 0.42
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Cl)cc1
InChIKey: OQWYBMHNBITLBX-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 351.23, ALogP 4.08, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Sc1nncn1-c1ccccn1
InChIKey: QFTGAYBGAVNUCU-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 178.22, ALogP 0.95, HBA 5, HBD 1, PSA 43.6, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccc(C)cc2)cc1
InChIKey: GGHBUDNBRZCAIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.51, ALogP 4.99, HBA 4, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)/C=C2/NC(=O)CS2)cc1
InChIKey: ZGIJKZYGSYAKFQ-SDQBBNPISA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 233.29, ALogP 1.88, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): c1ccn2c(c1)nc1c2nc2ccccn21
InChIKey: ANMGHQUYEIIMOP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 208.22, ALogP 2.14, HBA 4, HBD 0, PSA 34.6, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c(C)c1C
InChIKey: RTGOHEXAZRXGLG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.36, ALogP 3.25, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1n[nH]c(=S)n(NC(=O)/C=C/C(=O)Nn2c(=S)[nH]nc(C)c2=O)c1=O
InChIKey: MPCNLNRGIHYRBT-ONEGZZNKSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4673.57 nM (pChEMBL 5.329999923706055)
Descriptors: MW 396.41, ALogP -1.07, HBA 10, HBD 4, PSA 159.56, QED 0.38
Compound (SMILES): Oc1cc(-c2ccccc2)[nH]n1
InChIKey: YLHCQNBWOZXHIR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 12850 nM (pChEMBL 4.889999866485596)
Descriptors: MW 160.18, ALogP 1.78, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): Cn1cc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)n1
InChIKey: JYDNBCPJVQPHFK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.93, ALogP 3.4, HBA 6, HBD 2, PSA 82.74, QED 0.6
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccc3c(Cl)c4c(nc3c2)CCC4)cc1C
InChIKey: HPVIDHLGGIJWBD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.88, ALogP 5.27, HBA 2, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): CCC(C(=O)NC1CCCCC1)n1c(SCc2cccc(C)c2)nc2ccncc21
InChIKey: SLEAQGWOIZLJMP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.6, ALogP 5.43, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2Cl)c1C
InChIKey: LXMPVNWDXYAOSS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.78, ALogP 3.42, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): CN1C(=O)N(C)C(=O)C2(Cc3c(ccc4ccccc34)N(C)C2)C1=O
InChIKey: FBGZLHQQUBFFOJ-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.38, ALogP 1.87, HBA 4, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): CCCn1nc(NC(=O)c2cccs2)c2cc3cccc(C)c3nc21
InChIKey: MVOCRONXHNPLCJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 350.45, ALogP 4.62, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc2c1c(=O)oc1ccccc12
InChIKey: JWGJCINPUPMGIM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.52, ALogP 3.69, HBA 6, HBD 1, PSA 109.58, QED 0.37
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: XOEDPMNMFYIBRK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 284.29, ALogP 3.66, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 6272 nM (pChEMBL 5.199999809265137)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Cc1ccc(C(C)C)c(OCCCN(C)Cc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: UEGAIFZDRDUURP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.47, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: JMAQDBAREIOAPC-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 461.61, ALogP 3.5, HBA 5, HBD 3, PSA 96.53, QED 0.55
Compound (SMILES): Cc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1C
InChIKey: XMEGHIMAFGUDGU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 361.4, ALogP 5.05, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1Cl
InChIKey: DFALFHJHNBMINX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): Fc1ccccc1Nc1nc2c(s1)CCc1ccccc1-2
InChIKey: MAOZCGXBYVHQHF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.37, ALogP 4.79, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccccn3)c2C)C1=O
InChIKey: MRYNKOURVBSVEQ-XNTDXEJSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.45, ALogP 3.09, HBA 7, HBD 0, PSA 81.5, QED 0.59
Compound (SMILES): COc1cnc(-c2ccccn2)nc1N(C)C
InChIKey: HHWOVFWQFLUAJI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 230.27, ALogP 1.61, HBA 5, HBD 0, PSA 51.14, QED 0.8
Compound (SMILES): Oc1ccc(-c2cn3cc(C(F)(F)F)ccc3n2)cc1
InChIKey: RCUBJVBTFOLMQT-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 278.23, ALogP 3.73, HBA 3, HBD 1, PSA 37.53, QED 0.74
Compound (SMILES): O=C1NC(c2ccccc2)(C(F)(F)F)SC2=CCCCCN12
InChIKey: IWJPJJGWCQBIIU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 46945 nM (pChEMBL 4.329999923706055)
Descriptors: MW 328.36, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: LRPXOVKZJSLAFG-ATVHPVEESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.41, ALogP 3.28, HBA 6, HBD 1, PSA 98.08, QED 0.3
Compound (SMILES): O=C1NN(c2cccc(F)c2)C(=O)/C1=C1\C(=O)Nc2ccccc21
InChIKey: CDNIIUJDSUXPEZ-YPKPFQOOSA-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.28, ALogP 1.61, HBA 3, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): CSc1nsc(/C=C/Nc2ccc(F)cc2)c1C#N
InChIKey: SDAFHXWDHYZMQF-VOTSOKGWSA-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 291.38, ALogP 3.96, HBA 5, HBD 1, PSA 48.71, QED 0.87
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1
InChIKey: OCSKDUOZZKXBRI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 508.42, ALogP 4.38, HBA 5, HBD 2, PSA 91.65, QED 0.48
Compound (SMILES): O=C(O)c1ccc(COc2ccc3c(c2)CCC3)cc1
InChIKey: YIJFUZLNVSGATG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.31, ALogP 3.45, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(Nc3ccccc3)sc2Cl)cc1
InChIKey: YLEQKMDWMDTCQI-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 364.88, ALogP 4.68, HBA 5, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc2ncsc2c1
InChIKey: IXOYMIUQSYKGNJ-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 323.33, ALogP 2.43, HBA 5, HBD 2, PSA 88.16, QED 0.71
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Clc1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: LLQDLOAMOQIOGT-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(O)cc2)nc1C
InChIKey: QGMNQLWUZZSFTO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.5, ALogP 3.72, HBA 8, HBD 1, PSA 106.03, QED 0.52
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C
InChIKey: XOXZOTAMURRIRX-YVLHZVERSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.38, ALogP 3.19, HBA 4, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: ODYFMVPOLQSSRU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 407.51, ALogP 4.33, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)OCc1nc(-c2ccc(F)cc2)cs1
InChIKey: CZYMZVDFEUKTGG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.36, ALogP 4.04, HBA 4, HBD 0, PSA 39.19, QED 0.8