lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c3oc(=O)sc3c2)cc1
InChIKey: KIICIEDZFADFBK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.52, ALogP 3.32, HBA 9, HBD 2, PSA 127.18, QED 0.44
Compound (SMILES): O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)N(CCc1ccccc1)Cc1ccccc1
InChIKey: WFVDDRNOSIGRHM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.48, ALogP 4.19, HBA 6, HBD 0, PSA 98.46, QED 0.28
Compound (SMILES): COc1ccccc1/C=C1\SC(NNC(=O)c2cccc(Br)c2)=NC1=O
InChIKey: VYOJOGZJAJGJEU-GDNBJRDFSA-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 432.3, ALogP 3.36, HBA 5, HBD 2, PSA 79.79, QED 0.57
Compound (SMILES): CN=C(S)NC1CC2CCCC(C1)N2Cc1ccco1
InChIKey: WIXWFUFLGBEEFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.44, ALogP 2.67, HBA 3, HBD 2, PSA 40.77, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1oc2ccc(S(=O)(=O)N3CCCCCC3)cc2c1C
InChIKey: XBHKYHMGDPAOBE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.52, ALogP 3.79, HBA 4, HBD 0, PSA 70.83, QED 0.78
Compound (SMILES): Cc1ccc(C)c(NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: XMEQPEOCZZYJPU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 286.36, ALogP 2.86, HBA 3, HBD 1, PSA 58.53, QED 0.88
Compound (SMILES): CCCOc1ccc(Cc2c(Cl)nc(SC)nc2OC)cc1
InChIKey: OOAUYIWBTNHHMH-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 = 27552 nM (pChEMBL 4.559999942779541)
Descriptors: MW 338.86, ALogP 4.24, HBA 5, HBD 0, PSA 44.24, QED 0.43
Compound (SMILES): CCOC(=O)N=C(N)Nc1nc2ccccc2s1
InChIKey: ZELFANKHJXEMGR-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 264.31, ALogP 2.18, HBA 4, HBD 2, PSA 89.6, QED 0.64
Compound (SMILES): CSc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIKey: PKNCMDSCWRXIPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.47, ALogP 4.45, HBA 3, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Cl
InChIKey: IPAHKONPBMELQU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.87, ALogP 3.08, HBA 5, HBD 2, PSA 93.73, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)cc1
InChIKey: KBSGTLFQLKRSIG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.99, ALogP 4.07, HBA 7, HBD 1, PSA 101.49, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c2=O)cc1Cl
InChIKey: CZMRQXBKRFDNOP-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 507.98, ALogP 3.07, HBA 8, HBD 2, PSA 127.45, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCc2ccccc2)c(C)c1
InChIKey: HITXZBKBQXCNOT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.43, ALogP 3.13, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): CCn1cnc2cc(NCc3ccc(C)cc3)ccc21
InChIKey: BDERVVNCEPLYEG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.36, ALogP 3.98, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2(c3ccccc3)CC2(Cl)Cl)cc1
InChIKey: JBYGUWLTBNNDCH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.23, ALogP 4.34, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C#N)c2)cc1
InChIKey: LLICMSLZACINQQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 456.55, ALogP 4.08, HBA 6, HBD 1, PSA 77.83, QED 0.58
Compound (SMILES): CCOC(=O)c1ccn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)n1
InChIKey: BTFYBIRTPUEOEM-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 352.27, ALogP 3.12, HBA 7, HBD 0, PSA 83.04, QED 0.67
Compound (SMILES): Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: XVYNNRGCPKEYRC-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 442.49, ALogP 3.18, HBA 6, HBD 1, PSA 98.08, QED 0.65
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)cc1
InChIKey: VLRMMHYVTWPNEZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 546.65, ALogP 3.41, HBA 8, HBD 1, PSA 102.64, QED 0.37
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc(C[S+]([O-])Cc3ccc(Cl)cc3)o2)cc1
InChIKey: DEBCXZZCVABMIA-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 445.97, ALogP 4.75, HBA 4, HBD 1, PSA 74.53, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C)cc1
InChIKey: KTIXPJNQNDXBFM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.41, ALogP 3.2, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): N#CCSc1ccsc1C(=O)Nc1ccc(F)cc1
InChIKey: CJHXFUVDTRNCRD-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 292.36, ALogP 3.76, HBA 4, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): CN(C(=O)CSC1=NC2C(N=N1)c1cc(Br)ccc1N2C)C1CCCCC1
InChIKey: LYJGAMSVLQTNAC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.41, ALogP 4.61, HBA 6, HBD 0, PSA 60.63, QED 0.68
Compound (SMILES): COC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1cccs1
InChIKey: GYMVPSPYGOGQDI-SSZFMOIBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.46, ALogP 3.38, HBA 6, HBD 2, PSA 76.66, QED 0.57
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc3nonc23)CC1
InChIKey: XATFIYYJCVLRFH-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 409.49, ALogP 3.84, HBA 7, HBD 0, PSA 77.69, QED 0.52
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2ccc(OC)cc2nc1O)N1CCN(C2CCCCC2)CC1
InChIKey: SLAISXYDMPKPKA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.66, ALogP 4.12, HBA 9, HBD 1, PSA 92.43, QED 0.53
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nc[nH]n1
InChIKey: MABTZWLWMURNIB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 262.34, ALogP 2.1, HBA 4, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: DAKNFRFCWYGIBF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.41, ALogP 2.61, HBA 5, HBD 2, PSA 78.35, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)/C=C\C(=O)O)ccc2N2CCCCC2)cc1
InChIKey: AKSHIOJALZTQLT-QXMHVHEDSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 14360 nM (pChEMBL 4.840000152587891)
Descriptors: MW 407.47, ALogP 3.82, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): Cc1c(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)oc2ccccc12
InChIKey: PUOXPKNQCCOZAY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.46, ALogP 6.27, HBA 4, HBD 1, PSA 55.13, QED 0.4
Compound (SMILES): Cc1cc(C)cc(Nc2ncc3c(n2)CCCC3=O)c1
InChIKey: USZPQRMQYJIDII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 3.36, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N\OC[C@@H](O)[C@H]2O[C@H]3OC(C)(C)O[C@H]3[C@@H]2O)cc1
InChIKey: GCTJKJZQHFPANO-IGIFEZMWSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 596.68, ALogP 3.1, HBA 10, HBD 2, PSA 136.35, QED 0.27
Compound (SMILES): COc1ccc(CNc2cc(-c3ccoc3)ncn2)c(OC)c1
InChIKey: UTWJXCUHTXLQRD-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.34, ALogP 3.37, HBA 6, HBD 1, PSA 69.41, QED 0.75
Compound (SMILES): COC(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: MBIKWKCJOBYLIT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.56, ALogP 3.22, HBA 9, HBD 0, PSA 77.44, QED 0.35
Compound (SMILES): CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCC3
InChIKey: VHANPLVPNDUZJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.37, ALogP 3.86, HBA 4, HBD 0, PSA 48.67, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3ccccc3C(F)(F)F)ccc(O)c12
InChIKey: NWVZDHBLPHJVMB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 495.86, ALogP 5.64, HBA 5, HBD 2, PSA 96.61, QED 0.36
Compound (SMILES): CCCNC(=O)N1CCC(C(=O)c2cccc(F)c2)CC1
InChIKey: HQMMMVQTFNAPJE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 292.35, ALogP 2.84, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): Cn1nc(C(=O)NNc2c(F)c(F)cc(F)c2F)c2ccccc2c1=O
InChIKey: SKVQWPCSAFSCAA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.27, ALogP 2.25, HBA 5, HBD 2, PSA 76.02, QED 0.42
Compound (SMILES): O=C(O)CCCNC(=O)/C=C/c1ccco1
InChIKey: XRBGNHARMCNOIN-AATRIKPKSA-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 223.23, ALogP 1.27, HBA 3, HBD 2, PSA 79.54, QED 0.56
Compound (SMILES): CC(C)CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1
InChIKey: NUTUIRPOZANMRH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.58, ALogP 3.91, HBA 6, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2N2CCCCCC2)n1
InChIKey: RBZHQYGAGSUUKZ-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 321.43, ALogP 3.81, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(C(=O)NC3CC(=O)N(c4ccc(OC)cc4)C3)CC2)cc1
InChIKey: LREYTABRAGOUNR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.5, ALogP 2.34, HBA 5, HBD 1, PSA 74.35, QED 0.8
Compound (SMILES): CCC(C)NC(=O)C(Sc1ccccc1)c1ccccc1
InChIKey: QKVHXYWVAUAHEO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.44, ALogP 4.43, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): Cc1ccc(OCC(=O)Nn2c(C)nc3ccccc3c2=O)c(C(C)C)c1
InChIKey: SNVWTXWKAPLHOR-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 365.43, ALogP 3.29, HBA 5, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)C(NC(=O)/C=C\c2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIKey: QOTUWDCDLKWCSA-ZSOIEALJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.46, ALogP 3.93, HBA 5, HBD 2, PSA 85.89, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CC3CC4C=CC3C4)CC2)c1
InChIKey: FIAOAIAXJRLEKI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.4, ALogP 4.04, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2[nH]c(C)c(C(C)=O)c2C)o1
InChIKey: QOGPCCHEQXERHZ-UHFFFAOYSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to identify antagonists of galanin receptor 2 (GALR2). (Class of assay: confirmatory) [Related pubchem assays: 828, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 319.31, ALogP 2.57, HBA 6, HBD 1, PSA 98.6, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CSC3)cc1
InChIKey: NCAYSKKPHVQSBS-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 2953 nM (pChEMBL 5.53000020980835)
Descriptors: MW 303.34, ALogP 3.06, HBA 4, HBD 2, PSA 79.53, QED 0.91
Compound (SMILES): Cc1cc(C)c2c(CC(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)coc2c1
InChIKey: UATNDTUULLPNOB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.52, ALogP 5.48, HBA 4, HBD 0, PSA 49.83, QED 0.4
Compound (SMILES): O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cccc2ccccc12
InChIKey: KJVIHBJOUTXHDU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.47, ALogP 4.29, HBA 7, HBD 1, PSA 119.27, QED 0.37
Compound (SMILES): COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5cccc(C)c5)CC4)nnc(C)c3c2C)cc1
InChIKey: HFASLYFPYMGHFV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 484.6, ALogP 4.28, HBA 7, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1CCc2ccccc2C1
InChIKey: CIEDSXFMNWPPIM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.38, ALogP 2.47, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: PPMGKZIZBSBADP-UHFFFAOYSA-N
Target: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WIS7
Assay: Inhibition Assay: Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing PDH (Lpd=15 μM; DlaT=30 μM; AceE=15 μM) was diluted 2-fold in 100 mM of potassium phosphate buffer (pH 7.0) for the assay. Another reaction solution containing 50 mM potassium phosphate buffer (pH 7.0), 200 μM TPP, 2 mM Pyruvate, 200 μM CoA, 1 mM MgCl2, 1 mM NAD+ was prepared. 5 μL/well of PDH solution was dispensed into 1536-well black plates. Next, 50 nL of each test compound (1 mM dissolved in DMSO) was added into each well. After 30 minutes of incubation, 5 μL/well of reaction solution was added. At the 30th minutes of the reaction, the florescence signal (excitation 360 nm and emission 460 nm) was obtained by Viewlux reader (PerkinElmer).
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 287.25, ALogP 0.18, HBA 7, HBD 0, PSA 82.67, QED 0.64
Compound (SMILES): O=C(COc1cccc2cccnc12)NCc1cccs1
InChIKey: MFFXWQPBYWIXGB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.37, ALogP 2.99, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): CN(C)c1nc(SCCOC(=O)c2ccccc2)nc(N(C)C)n1
InChIKey: UHCGLPIIAIQGKU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.44, ALogP 1.95, HBA 8, HBD 0, PSA 71.45, QED 0.43
Compound (SMILES): COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)OC(C)(C)CC4)cc1
InChIKey: WJMJXJYEGROEHH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.41, ALogP 4.29, HBA 6, HBD 1, PSA 78.13, QED 0.68
Compound (SMILES): CCCn1c(C)nc2c(N(CCN(C)C)Cc3ccccc3)nc(C)nc21
InChIKey: CEGWGCWLMYDGOI-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.51, ALogP 3.42, HBA 6, HBD 0, PSA 50.08, QED 0.61
Compound (SMILES): CCn1nnnc1NCc1ccc(N2CCCC2)cc1
InChIKey: MZLMUWWBEKIWRY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.36, ALogP 1.91, HBA 6, HBD 1, PSA 58.87, QED 0.9
Compound (SMILES): COc1cc2c(C)nc3onc(-c4ccccc4)c3c2cc1OC
InChIKey: MNCMTBVYTPCLSJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 4.37, HBA 5, HBD 0, PSA 57.38, QED 0.56
Compound (SMILES): CCc1nnc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)s1
InChIKey: BRCWUDRAGFYNKC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.53, ALogP 4.2, HBA 7, HBD 2, PSA 93.79, QED 0.7
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)ncn1
InChIKey: NRKXRVNQEOCYCK-VZUCSPMQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 529.6, ALogP 2.83, HBA 9, HBD 3, PSA 140.77, QED 0.28
Compound (SMILES): CC1CCC(NC(=O)c2ccc(CSc3nc4ccncc4n3Cc3ccc(F)cc3)cc2)CC1
InChIKey: JLNNVGOTBGVRBX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 488.63, ALogP 6.22, HBA 5, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): CC12CCC(=O)N1C(C(=O)Nc1nnc(SCc3ccccc3F)s1)CS2
InChIKey: SYDZQFBYAXVHLX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.55, ALogP 3.36, HBA 7, HBD 1, PSA 75.19, QED 0.59
Compound (SMILES): CCOc1c(Cl)cc(CNc2ccc(N3CCCC3)cc2)cc1OC
InChIKey: RIFAGEDURJEQIZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 360.89, ALogP 4.96, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): Sc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccccc1
InChIKey: GZXSVNPTIUQBIB-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 336.25, ALogP 4.59, HBA 4, HBD 1, PSA 30.71, QED 0.71
Compound (SMILES): CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc23)cc1
InChIKey: VWMVTVCWLFACLP-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 475.57, ALogP 3.96, HBA 6, HBD 2, PSA 104.29, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1-c1nnc(SCc2ccccc2Cl)o1)c1ccccc1
InChIKey: MBJUKGRGIIVMRL-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 421.91, ALogP 5.93, HBA 5, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): CCOc1ccc(N(Cc2ccccc2)C(=O)c2nc(SCC)ncc2Cl)cc1
InChIKey: SKGPUXYBOSKHFH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.96, ALogP 5.49, HBA 5, HBD 0, PSA 55.32, QED 0.35
Compound (SMILES): Cc1ccc(Nc2nc(C(N)=O)c(NC(=O)c3ccccc3Br)s2)cc1
InChIKey: SOEIWSYXAFQRMK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.32, ALogP 4.31, HBA 5, HBD 3, PSA 97.11, QED 0.56
Compound (SMILES): CC(C)(O)C(O)COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: PEWFWDOPJISUOK-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 304.3, ALogP 2.05, HBA 6, HBD 2, PSA 93.04, QED 0.72
Compound (SMILES): CCOC(=O)C(NCCc1ccccc1F)(NC(C)=O)C(F)(F)F
InChIKey: GOMVVNFFLAEYBO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1837 nM (pChEMBL 5.739999771118164)
Descriptors: MW 350.31, ALogP 1.92, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: FGURRCYDLTYTJQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.3, ALogP 3.26, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(CP(=O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O
InChIKey: LTMQFVGLPNLBBZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 420.53, ALogP 6.5, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): Cc1cccc(N(C(=O)c2nsc(Cl)c2Cl)C(C(=O)NC2CCCC2)c2ccc(O)cc2)c1
InChIKey: HMNFHXWQUDXPTM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 504.44, ALogP 5.91, HBA 5, HBD 2, PSA 82.53, QED 0.44
Compound (SMILES): CC(C)N(Cc1ccccc1)C(S)=Nc1ccc(OC(F)F)cc1
InChIKey: UVKXUOBABZMSIX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.43, ALogP 5.12, HBA 2, HBD 1, PSA 24.83, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(SCC(=O)Nc2ccc(N(C)C)cc2)nc1N
InChIKey: ZCODGJPZLHFFDY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 30714.94 nM (pChEMBL 4.510000228881836)
Descriptors: MW 380.5, ALogP 2.7, HBA 8, HBD 2, PSA 97.55, QED 0.56
Compound (SMILES): Cn1c(CCN2CCOCC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21
InChIKey: MQYGHYDLLLVMIG-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 428.92, ALogP 3.12, HBA 6, HBD 1, PSA 68.62, QED 0.63
Compound (SMILES): COc1cccc(CN2CCN(c3ncccn3)CC2)c1OC
InChIKey: OPSRNCXTLACAOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  21602 nM (pChEMBL 4.665999889373779)
Descriptors: MW 314.39, ALogP 1.82, HBA 6, HBD 0, PSA 50.72, QED 0.84
Compound (SMILES): CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
InChIKey: GVYUAJWHAXPHER-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 365.48, ALogP 3.53, HBA 5, HBD 1, PSA 81.91, QED 0.72
Compound (SMILES): CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)C[S+]([O-])C2
InChIKey: PNQKENDTPBNCAU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.59, ALogP 2.44, HBA 6, HBD 1, PSA 107.36, QED 0.72
Compound (SMILES): CC1(C)C(OC(=O)CCC(=O)[O-])CC[C@]2(C)C1CC[C@@]1(C)C2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CCC21C.[Na+].[Na+]
InChIKey: BQENDLAVTKRQMS-UYEHNEGPSA-L
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 570.77, ALogP 6.83, HBA 5, HBD 2, PSA 117.97, QED 0.35
Compound (SMILES): COCCn1c(SCC(=O)c2ccc(F)cc2)nnc1C(C)C
InChIKey: BFZOLLHITAWOTL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 337.42, ALogP 3.16, HBA 6, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: WDDMDYBPCMTPSP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.92, ALogP 5.69, HBA 4, HBD 0, PSA 58.7, QED 0.41
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)C2c2ccccc2F)cc1C
InChIKey: WUFDHUTXBVGMFP-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 5771 nM (pChEMBL 5.239999771118164)
Descriptors: MW 446.48, ALogP 5.1, HBA 5, HBD 1, PSA 79.73, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIKey: WSRPJNIWZJGTDS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 280.37, ALogP 3.85, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCOC(=O)c1sc(=S)n(C)c1NC(=O)c1cccc(Br)c1
InChIKey: UZNIJYMXPNLEQL-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.31, ALogP 4.01, HBA 6, HBD 1, PSA 60.33, QED 0.62