lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(F)c3)cc2)nn1
InChIKey: KTELXNWVZGFTBL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 461.5, ALogP 2.55, HBA 7, HBD 3, PSA 122.31, QED 0.48
Compound (SMILES): Clc1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: KDNXKQSAAZNUCK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 227.69, ALogP 4.49, HBA 0, HBD 1, PSA 15.79, QED 0.63
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2nc3cccnc3o2)cc1
InChIKey: LJBHGNHJYLGMLA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.32, ALogP 3.48, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CN1C(=O)c2c(sc3c2CC(C)(C)SC3)N2CCN=C12.Cl
InChIKey: RQULKXIRNNBLAX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.44, ALogP 2.58, HBA 5, HBD 0, PSA 35.91, QED 0.74
Compound (SMILES): COC(=O)CCSCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc(OC)c1OC
InChIKey: RBUYUWKEAUUFEF-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 521.43, ALogP 4.44, HBA 7, HBD 0, PSA 77.43, QED 0.36
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3cccs3)cc2)CC1
InChIKey: UOWMIHBIYRODTC-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 315.44, ALogP 3.03, HBA 4, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): N#Cc1ccccc1Cn1cc(C(=O)C2CC2)c2ccccc21
InChIKey: FCMUNUBGLSYLNQ-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 300.36, ALogP 4.15, HBA 3, HBD 0, PSA 45.79, QED 0.68
Compound (SMILES): c1ccc(Nc2nc(-c3ccoc3)nc3ccccc23)cc1
InChIKey: BWHIVQYXIXNCDW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.32, ALogP 4.63, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): COC(=O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1
InChIKey: FHVLMVQBOUEZAV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.33, ALogP 3.24, HBA 6, HBD 0, PSA 78.88, QED 0.54
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(-c3cccc(O)c3)n21
InChIKey: OUNBBIYHRZELDA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.35, ALogP 3.61, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Cc1[nH]c2ccccc2c1C(C[N+](=O)[O-])c1cccs1
InChIKey: OXVDVBZCVBPDOM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.36, ALogP 3.95, HBA 3, HBD 1, PSA 58.93, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: CDKBCHROXCQPOQ-UHFFFAOYSA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.47, ALogP 2.56, HBA 7, HBD 2, PSA 123.94, QED 0.49
Compound (SMILES): Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c2ccccc12
InChIKey: AJBIILVCGGKXBR-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 339.61, ALogP 4.65, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)Nc1cnsn1
InChIKey: HMZWVIAWXTTWFK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 305.36, ALogP 2.02, HBA 6, HBD 2, PSA 79.38, QED 0.91
Compound (SMILES): C=C(C)COc1ccc2c3c(c(=O)oc2c1OCC(=C)C)CCC3
InChIKey: JZCCHAJIHIIDBP-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 326.39, ALogP 4.19, HBA 4, HBD 0, PSA 48.67, QED 0.59
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CCOCC2)c1O
InChIKey: WCLDTQVHHGOWAP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.51, ALogP 3.76, HBA 7, HBD 1, PSA 80.73, QED 0.53
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)CC12
InChIKey: URPBIQPJABGDJD-VTVVEXCCSA-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 328.45, ALogP 4.63, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): COc1cc(-c2nnc3sc(-c4ccco4)nn23)cc(OC)c1OC
InChIKey: WNICUXCFYASGBE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.38, ALogP 3.14, HBA 9, HBD 0, PSA 83.91, QED 0.54
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)Nc1nc2ccccc2s1
InChIKey: HXHLCLODPFQEDY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.47, ALogP 4.72, HBA 7, HBD 1, PSA 80.91, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(=Nc3cccc(C(=O)O)c3)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])O
InChIKey: ROECDIPTVUTTHY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 385.42, ALogP 5.35, HBA 4, HBD 1, PSA 72.03, QED 0.51
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ccccc2)no1
InChIKey: FNKKABPYWMTMBD-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 308.34, ALogP 3.28, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): Nc1n[nH]c(-c2ccccc2)n1
InChIKey: GHUDJFJZFUVPIQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 160.18, ALogP 1.05, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): COC(=O)c1sccc1NS(=O)(=O)c1ccc(OC)cc1
InChIKey: CFFRKUKUGKQGFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.38, ALogP 2.34, HBA 6, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): Fc1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: WEUMWAVTQBJRNN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.34, ALogP 4.57, HBA 4, HBD 1, PSA 50.7, QED 0.6
Compound (SMILES): CC1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1
InChIKey: KKRSTVAIVYMNBE-FXYWYECCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.31, ALogP 4.34, HBA 3, HBD 0, PSA 43.35, QED 0.76
Compound (SMILES): COc1ccccc1-n1c(=O)oc2ccc(Cl)cc2c1=O
InChIKey: MZLLADLBCUWXKL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.7, ALogP 2.61, HBA 5, HBD 0, PSA 61.44, QED 0.73
Compound (SMILES): O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3F)nc1O2
InChIKey: TYNYARLGOYQFEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.48, ALogP 4.72, HBA 7, HBD 2, PSA 89.03, QED 0.41
Compound (SMILES): Cc1c(C)n(CC(O)CN2C(=O)c3ccccc3S2(=O)=O)c2ccccc12
InChIKey: YBLZDROWXQJTHU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.46, ALogP 2.46, HBA 5, HBD 1, PSA 79.61, QED 0.75
Compound (SMILES): COC(=O)c1sc(Nc2ccccc2)nc1C
InChIKey: MIWAZZSIWVVADG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.31, ALogP 2.98, HBA 5, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): Nc1n[nH]c(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIKey: JFLOLSPEDIXOBO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 350.24, ALogP 2.37, HBA 8, HBD 2, PSA 153.87, QED 0.63
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2ccccn2)cn1
InChIKey: XWDZUYXLLHDFSJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.29, ALogP 2.08, HBA 4, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CC1CN(C(=O)c2ccc(COc3ccc4ccccc4c3)o2)CC(C)O1
InChIKey: OEHVLNLIGWVNOS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.43, ALogP 4.26, HBA 4, HBD 0, PSA 51.91, QED 0.69
Compound (SMILES): O=C(CSc1ccc2ccccc2n1)Nc1nsc(-c2ccc(Cl)cc2)n1
InChIKey: OSIZEGISBQWQSO-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 412.93, ALogP 5.14, HBA 6, HBD 1, PSA 67.77, QED 0.46
Compound (SMILES): Oc1ccccc1C1Nc2cccc3cccc(c23)N1
InChIKey: ZNJCTIKOECRRTD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Tau ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 262.31, ALogP 4.08, HBA 3, HBD 3, PSA 44.29, QED 0.62
Compound (SMILES): COc1ccc2nc(N=C(N)N=C(S)Nc3c(C)cccc3C)nc(C)c2c1
InChIKey: ZHIFCMZXAZBPFC-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 = 41998 nM (pChEMBL 4.380000114440918)
Descriptors: MW 394.5, ALogP 3.91, HBA 4, HBD 3, PSA 97.78, QED 0.36
Compound (SMILES): N#Cc1c(NC(=O)C2CC2)sc2c1CCCCC2
InChIKey: APBMWRVOIVNADD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.36, ALogP 3.24, HBA 3, HBD 1, PSA 52.89, QED 0.83
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccccc2Cl)Oc2ccccc21)NCc1cccnc1
InChIKey: ZOYIZEXNHURDLF-CIAFOILYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.87, ALogP 3.82, HBA 4, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): Cc1ccc(OCCSc2nc(NC(C)C)nc(NC(C)C)n2)cc1
InChIKey: LHMCRDKWPIDZSX-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 361.52, ALogP 3.99, HBA 7, HBD 2, PSA 71.96, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: BZNGGQRBMXLWNQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.38, ALogP 2.28, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): Cc1ccsc1-c1nc(CSCC(=O)N2CCN(c3ccccc3)CC2)c(C)o1
InChIKey: SFGJYILEQRVTLL-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 427.6, ALogP 4.6, HBA 6, HBD 0, PSA 49.58, QED 0.58
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1
InChIKey: VVTUABBZLAUFCV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.4, ALogP 1.25, HBA 7, HBD 1, PSA 114.63, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1OC
InChIKey: UCBJYXSSVLMKOA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.53, ALogP 1.96, HBA 5, HBD 1, PSA 84.94, QED 0.69
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(C(C)CN(C)C)c2n1
InChIKey: IJAKWMKRPYLNJT-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 380.5, ALogP 2.76, HBA 7, HBD 0, PSA 59.31, QED 0.68
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cc(-c3cccnc3)nc3ccc(C)cc13)oc1ccccc12
InChIKey: JGXJJNQQXHFXIO-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.51, ALogP 6.77, HBA 5, HBD 1, PSA 77.25, QED 0.31
Compound (SMILES): CC/C(NCCCN1CCOCC1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: SOLVUDMBJUNVRY-ISLYRVAYSA-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 400.48, ALogP 1.24, HBA 6, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): COc1ccccc1-c1coc2c(CN3CCN(C)CC3)c(O)ccc2c1=O
InChIKey: BJAMGQQQXIDWLU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.44, ALogP 2.92, HBA 6, HBD 1, PSA 66.15, QED 0.75
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCCC1=O
InChIKey: ALORMBMFWUPRMC-MDZDMXLPSA-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 401.85, ALogP 2.6, HBA 6, HBD 0, PSA 81.5, QED 0.55
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccccc21
InChIKey: TXMOLTDWWIORMJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.51, ALogP 3.78, HBA 7, HBD 1, PSA 78.79, QED 0.55
Compound (SMILES): COc1cccc(-c2nccc(NCc3ccccc3OC)n2)c1
InChIKey: QIYJGDGJSIIILO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.38, ALogP 3.77, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): Cc1ccc(Cn2cc(S(=O)(=O)c3ccc(C(C)C)cc3)c(=O)c3cc4c(cc32)OCO4)cc1
InChIKey: OCVOUXZUJIGNJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 475.57, ALogP 5.04, HBA 6, HBD 0, PSA 74.6, QED 0.4
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1cc(C)nn1C)c1ccccc1
InChIKey: KPHPJALIQGOQTH-OFQRWUPVSA-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 327.38, ALogP 2.01, HBA 5, HBD 1, PSA 73.22, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)CC(=O)c2cc(Cl)ccc2O)cc1
InChIKey: PCXVRLLWCOPLOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 288.73, ALogP 3.81, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): c1ccc2c(c1)ccc1nnc(-c3ccc4c(c3)OCO4)n12
InChIKey: HJPMCRSXEXTVRQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.29, ALogP 3.28, HBA 5, HBD 0, PSA 48.65, QED 0.54
Compound (SMILES): Cc1c(CNC(=O)c2nn3c(c2Cl)NC(c2ccccc2)CC3C(F)(F)F)cnn1C
InChIKey: SWDKUWSIIFLYAM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.87, ALogP 4.17, HBA 6, HBD 2, PSA 76.77, QED 0.62
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)sc(C)c1C
InChIKey: SZBFGGRLOSQIKG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.62, ALogP 4.02, HBA 10, HBD 2, PSA 107.37, QED 0.32
Compound (SMILES): Cc1cccc(CNc2ncnc3ccc(-c4cccc(C#N)c4)cc23)c1
InChIKey: SFPZPHXDUQLYPL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.43, ALogP 5.09, HBA 4, HBD 1, PSA 61.6, QED 0.56
Compound (SMILES): COc1ccc(CCNc2nc(-c3ccccn3)cs2)cc1OC
InChIKey: BDLCSHBZBWDQAS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.44, ALogP 3.88, HBA 6, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Sc1nnc(-c2cc(-c3ccsc3)[nH]n2)n1-c1ccccc1
InChIKey: OLCNJTFTCGGHAB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 325.42, ALogP 3.67, HBA 6, HBD 2, PSA 59.39, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(OCCOc2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)cc2)cc1
InChIKey: NWEYKOQBRWLSBH-JFSXHJKUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.5, ALogP 3.88, HBA 6, HBD 2, PSA 104.08, QED 0.49
Compound (SMILES): CC1CCCN(c2ccc(C(=O)Nc3cccnc3)cc2[N+](=O)[O-])C1
InChIKey: DZMJKFPRMACXEN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.38, ALogP 3.48, HBA 5, HBD 1, PSA 88.37, QED 0.68
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(-c4ccccc4Br)o3)c2n1
InChIKey: BYMSXSONXHLFRI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 465.13, ALogP 6.24, HBA 5, HBD 0, PSA 61.04, QED 0.36
Compound (SMILES): CSc1c(CC(=O)Nc2ccccc2Cl)n(Cc2ccccc2)c2ccccc12
InChIKey: KJOPABAMNFAJIL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.97, ALogP 6.25, HBA 3, HBD 1, PSA 34.03, QED 0.37
Compound (SMILES): Cc1cc2nc(C3CCCN(C(S)=Nc4ccccc4)C3)[nH]c2cc1C
InChIKey: DASSENWWRORQQU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.52, ALogP 4.98, HBA 2, HBD 2, PSA 44.28, QED 0.38
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1F
InChIKey: SGINEEJHULURCX-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 369.4, ALogP 2.41, HBA 5, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIKey: GGILXIWGGIKHNP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.33, ALogP 3.43, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): COc1ccc2nc(O)c(CNc3ccc(C)c(C)c3)cc2c1
InChIKey: YGFWSAKIQCOWNB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.38, ALogP 4.18, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): CCc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccc(C)cc1
InChIKey: BYYOJQGOODCASN-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 332.36, ALogP 3.36, HBA 5, HBD 0, PSA 65.1, QED 0.53
Compound (SMILES): Cc1cc(=O)c2c(O)c(O)ccc2o1
InChIKey: AVOHNZXRDPSFMI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): CC(C)N1C(=O)/C(=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: JQVDKZGPMNGDQC-LTGZKZEYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.47, ALogP 4.68, HBA 4, HBD 0, PSA 55.2, QED 0.46
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1F
InChIKey: XGVXTZGBRKMBCU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.42, ALogP 3.63, HBA 4, HBD 1, PSA 65.79, QED 0.74
Compound (SMILES): Cc1cc2c(NC(=O)Nc3ccc(C(C)(C)C)cc3)cccc2nn1
InChIKey: RGEQGYCLPZRNQP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.42, ALogP 4.88, HBA 3, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CCC(C)n1c(O)c(C(c2ccccn2)c2c(O)n(C(C)CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S
InChIKey: OOLNOZIRIVOTCQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 489.62, ALogP 4.05, HBA 9, HBD 4, PSA 128.93, QED 0.37
Compound (SMILES): COc1cccc(Nc2ccc(N3CCCCC3)cc2)c1OC
InChIKey: LDKMWLMZBAGXPD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 312.41, ALogP 4.44, HBA 4, HBD 1, PSA 33.73, QED 0.88
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NC3CC4CCC(C3)N4C)nc(C)nc21
InChIKey: FLABGLALTXSQHU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.53, ALogP 4.39, HBA 6, HBD 1, PSA 58.87, QED 0.68
Compound (SMILES): O=C(NNC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccc1O
InChIKey: IENDZTKUWFBDHH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.38, ALogP 3.19, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): Sc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1
InChIKey: DVHVILYRNLYZRM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 315.83, ALogP 3.99, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccc(F)cc1)Cc1nnc(-c2cccs2)o1
InChIKey: IOUXFFRDCRZFMR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 487.53, ALogP 4.1, HBA 8, HBD 0, PSA 94.76, QED 0.39
Compound (SMILES): O=C(Nc1cccnc1)c1cc2c(ccc3ccccc32)o1
InChIKey: PUVAJNYQSVNYIB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.31, ALogP 4.23, HBA 3, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): Cc1cc(C)nc(NN2C(=O)/C(=C/c3ccc(O)cc3)SC2=S)n1
InChIKey: OQCYDPMOBIFKGI-JYRVWZFOSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 358.45, ALogP 3.03, HBA 7, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): CCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Cl-]
InChIKey: XZEHXLDEQSIZQK-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 368.58, ALogP 4.42, HBA 3, HBD 0, PSA 35.53, QED 0.31
Compound (SMILES): O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1cccc(F)c1
InChIKey: XQMDJDMBZXVGDJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.34, ALogP 3.92, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)C(Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc21
InChIKey: IIHUBEYEWFIAGO-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 466.54, ALogP 5.11, HBA 5, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): CC1CCN(c2ccccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: PGQUAIGZSLCGHZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.26, ALogP 4.53, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): COc1ccccc1CNc1ccnc(-c2cccc(NS(C)(=O)=O)c2)n1
InChIKey: ARDHHDUGMFXQJG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.46, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.65
Compound (SMILES): Cc1ccc(CNc2nc3ccccc3n2C)cc1
InChIKey: YHZLFFQZHKKCMG-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 251.33, ALogP 3.49, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): COc1cc2[nH]c(=S)n(NC(=O)CC(C)C)c(=O)c2cc1OC
InChIKey: QADOSDWICWUVQO-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 337.4, ALogP 2.19, HBA 6, HBD 2, PSA 85.35, QED 0.82
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: XKNMHYBWPOWHGN-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.34, ALogP 2.79, HBA 6, HBD 2, PSA 114.55, QED 0.37
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1C
InChIKey: JMIZYUZCWIQWEZ-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 332.38, ALogP 2.55, HBA 5, HBD 1, PSA 81.31, QED 0.8
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1O
InChIKey: CPIKPLOLVMTKGG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.29, ALogP 3.71, HBA 4, HBD 2, PSA 92.47, QED 0.57
Compound (SMILES): CCc1ccc(-c2nnn(CCC(=O)OC)n2)cc1
InChIKey: SXESLUJHEBYPFX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 260.3, ALogP 1.47, HBA 6, HBD 0, PSA 69.9, QED 0.76
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nnc(C(C)C)s3)n2)c1
InChIKey: UMBCEWOZRUBUBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.96, ALogP 3.64, HBA 8, HBD 1, PSA 114.8, QED 0.57
Compound (SMILES): CC(C)C1N=C(c2ccc3c(c2)OCO3)CC(c2ccccc2O)N1
InChIKey: ONXPZFWAQCUISZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 338.41, ALogP 3.63, HBA 5, HBD 2, PSA 63.08, QED 0.9
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)c(F)c1
InChIKey: WZIHESKQJGLETB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.43, ALogP 3.31, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): C/C(=C/CCC(C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O
InChIKey: KDCSSVADTHDYGI-NDEGSFCNSA-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 454.7, ALogP 7.75, HBA 2, HBD 1, PSA 54.37, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1
InChIKey: WZWYMMBXUSEMQG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.5, ALogP 4.28, HBA 6, HBD 0, PSA 64.16, QED 0.43