lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1ccc(N)cc1
InChIKey: ZBHFBINZKBCKBL-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 426.55, ALogP 5.09, HBA 6, HBD 1, PSA 73.8, QED 0.23
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1
InChIKey: AKZPPWVKZPJCIU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.59, ALogP 4.32, HBA 5, HBD 2, PSA 92.34, QED 0.53
Compound (SMILES): Cc1nc2cc(NC(=O)N3CCC(c4ccccc4)C3)ccc2n1C
InChIKey: XDPIHARPNJRZOJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.42, ALogP 3.9, HBA 3, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): COc1ccc(OC)c(-n2c(SCC(C)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIKey: NLUPJKZNOONQTH-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 476.58, ALogP 2.88, HBA 9, HBD 0, PSA 103.62, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1cccc(C)c1C
InChIKey: ZHDCEOMEDYWREW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.47, ALogP 4.99, HBA 3, HBD 3, PSA 66.48, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccnc1
InChIKey: SLTUPAPHOYOBHL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.9, ALogP 3.95, HBA 4, HBD 1, PSA 65.54, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NS(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: IFHDQENOIOFWNT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.65, ALogP 3.99, HBA 6, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)ccc1Cl
InChIKey: MZEQXVHBSVQKGA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 490.97, ALogP 2.31, HBA 5, HBD 2, PSA 115.89, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)CSC(N)=O)c1C
InChIKey: NMTBKPUHBMTIOP-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 238.31, ALogP 2.05, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccncc2)N2CCOCC2)cc1
InChIKey: JGFYGFHNRHIBEI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.43, ALogP 1.55, HBA 8, HBD 0, PSA 78.19, QED 0.65
Compound (SMILES): Cn1c(=O)cc(SCC(=O)N2CCCC2)c2cc(Cl)ccc21
InChIKey: BHPUHQYVKXVENE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.84, ALogP 2.91, HBA 4, HBD 0, PSA 42.31, QED 0.81
Compound (SMILES): CCCCc1nc(NCCNC(=O)c2ccccc2)c(C#N)c2c1CSC(C)(C)C2
InChIKey: IUVNNSPGIZPKJS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.6, ALogP 4.71, HBA 5, HBD 2, PSA 77.81, QED 0.6
Compound (SMILES): COc1ccc(CSCCc2nnc(S)n2-c2ccccc2)cc1C
InChIKey: PXYCSTPYCYPSIT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.53, ALogP 4.35, HBA 6, HBD 1, PSA 39.94, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(N2CCCC2)c1
InChIKey: QDWMHDLOJMTWKL-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 280.37, ALogP 3.47, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: RCCXVWUMNGREEX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.44, ALogP 2.73, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)c1
InChIKey: DMYYZKNHMTYMIT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.53, ALogP 2.71, HBA 5, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): O=C(NC1CCCC1)C(c1ccco1)N(Cc1ccccc1)C(=O)c1csnn1
InChIKey: YMFBYUOZJLFGNN-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.5, ALogP 3.57, HBA 6, HBD 1, PSA 88.33, QED 0.64
Compound (SMILES): COc1ccc2cc(C(=O)COC(=O)COc3ccc4c(C)cc(=O)oc4c3)ccc2c1
InChIKey: GVYINDNIOARJCO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 432.43, ALogP 4.07, HBA 7, HBD 0, PSA 92.04, QED 0.25
Compound (SMILES): O=C1N=C(N2CCN(c3ccccc3)CC2)SC1Cc1ccccc1
InChIKey: XWZXMPMVMOCEPX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.48, ALogP 3.05, HBA 4, HBD 0, PSA 35.91, QED 0.85
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3cccc(OC)c3)C2)cc1
InChIKey: YGDGOHBULMCSLI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 371.51, ALogP 3.93, HBA 4, HBD 2, PSA 46.09, QED 0.46
Compound (SMILES): Oc1ccccc1-c1nc2cnccn2c1Nc1ccc2c(c1)OCCO2
InChIKey: QPKOVKBNNJJHRW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.37, ALogP 3.62, HBA 7, HBD 2, PSA 80.91, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIKey: UBLZDAHYGWDBHC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.3, ALogP 2.77, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: HAZANFLQXSNYIL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 469.37, ALogP 0.84, HBA 7, HBD 2, PSA 121.52, QED 0.64
Compound (SMILES): COc1ccc(CCNC2=CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIKey: VGRAJQUQZMDUSZ-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 340.35, ALogP 2.42, HBA 4, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIKey: LUUSGAAGAPNUQO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.59, ALogP 2.9, HBA 5, HBD 1, PSA 96.44, QED 0.68
Compound (SMILES): COc1cc2cc(CN(CCc3ccccc3C)C(S)=NCCCN(C)C)c(O)nc2cc1OC
InChIKey: NKNGHIDBUPFURV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.68, ALogP 4.55, HBA 6, HBD 2, PSA 70.42, QED 0.18
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: WIRQQUZCBMIJBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.58, ALogP 3.45, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): COc1ccc(/C=C(\C#N)c2n[nH]c(Cn3cncn3)n2)cc1
InChIKey: YTVKCLLZBWSTTL-WUXMJOGZSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.32, ALogP 1.52, HBA 7, HBD 1, PSA 105.3, QED 0.72
Compound (SMILES): CC1=CCCC2C1(C)CCC(C)C2(C)CC/C(C)=C/Cn1c[n+](C)c2c(N)ncnc21.[Cl-]
InChIKey: YBNXVKHEQXZPFB-XMMWENQYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.64, ALogP 5.36, HBA 4, HBD 1, PSA 60.61, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccc(OC)cc2)cc1
InChIKey: KGUYFZZAPMUITG-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 391.43, ALogP 3.65, HBA 5, HBD 1, PSA 84.52, QED 0.67
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N3CC(=O)C(c4ccccc4)=C3N)cc2)c1C
InChIKey: HUGHLCQIFHZPNK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.48, ALogP 2.81, HBA 7, HBD 2, PSA 118.53, QED 0.65
Compound (SMILES): Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: ZGBQIUIUFJKOKW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 237.26, ALogP 2.99, HBA 4, HBD 1, PSA 64.94, QED 0.7
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1.Cl
InChIKey: WKHYMMCNCYAGTG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.41, ALogP 3.97, HBA 8, HBD 1, PSA 74.09, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: LCMJTOAONLWWCO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.36, ALogP 4.21, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CCOC(=O)c1ccccc1N=C(S)N1CCCCC1
InChIKey: BXTSVCCJBLVALF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.4, ALogP 3.27, HBA 3, HBD 1, PSA 41.9, QED 0.4
Compound (SMILES): CN1CCN(C(=S)c2ccc(N(C)C)cc2)CC1
InChIKey: DMBBYVLXSFJJQC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 263.41, ALogP 1.68, HBA 3, HBD 0, PSA 9.72, QED 0.75
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NCc1ccc2c(c1)OCO2
InChIKey: XKFISASJMNULJG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.44, ALogP 3.43, HBA 6, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): O=c1c2ccccc2nc2c3ccccc3c(NCc3cccnc3)nn12
InChIKey: JZNPMEFPZDZTAV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.39, ALogP 3.4, HBA 6, HBD 1, PSA 72.18, QED 0.4
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCC(C(C)(C)C)C2
InChIKey: AEGKZAHNRXGIKY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 485.64, ALogP 4.39, HBA 9, HBD 1, PSA 99, QED 0.41
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: AEGZWUNMRWJLOL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 504.68, ALogP 3.27, HBA 6, HBD 1, PSA 74.35, QED 0.58
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: UELLXXQVAMNZJM-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 439.45, ALogP 1.99, HBA 6, HBD 2, PSA 125.79, QED 0.61
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NC(=O)c1ccccc1)c1cccc(Cl)c1
InChIKey: YTWKGFXEBNXNJP-DICHZYRTSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.94, ALogP 6.42, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(F)c1
InChIKey: RSCPPNKDEMGWPX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 483.4, ALogP 5.49, HBA 6, HBD 1, PSA 69.04, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)C(c2ccccc2)c2c(C)noc2C)cc1
InChIKey: ZEKHPEYYOIKDQJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.43, ALogP 4.16, HBA 4, HBD 0, PSA 60.17, QED 0.71
Compound (SMILES): CCOc1ccccc1CNS(=O)(=O)c1ccc2nc(O)sc2c1
InChIKey: SHMPGIRVFRFQBK-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 364.45, ALogP 2.88, HBA 6, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1
InChIKey: SFUYMRFDNXQMNV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.5, ALogP 3.68, HBA 5, HBD 0, PSA 73.37, QED 0.8
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: LEYRPDJKLVZWGA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.46, ALogP 4.93, HBA 1, HBD 1, PSA 19.03, QED 0.72
Compound (SMILES): O=C(NC(=S)NCCc1ccccc1)C1CCCCC1
InChIKey: AYBDQSDHOFXERF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.43, ALogP 2.8, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cccs1
InChIKey: BMAZWNMLRZHFMK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.43, ALogP 5.96, HBA 4, HBD 1, PSA 55.13, QED 0.43
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(Br)o1
InChIKey: WQSLDVADVNBASV-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 9956 nM (pChEMBL 5)
Descriptors: MW 391.25, ALogP 4.61, HBA 4, HBD 2, PSA 71.34, QED 0.68
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(COc3ccccn3)c2)cc1
InChIKey: FAYBFUQTMGBOTD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.53, ALogP 5.45, HBA 6, HBD 1, PSA 72.92, QED 0.39
Compound (SMILES): CCn1c(/C(C#N)=C/c2ccccc2Cl)nc2ccccc21
InChIKey: TWZWDJLAUIGVPN-SDNWHVSQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.78, ALogP 4.77, HBA 3, HBD 0, PSA 41.61, QED 0.65
Compound (SMILES): CCOC(=O)C(=O)c1c(C)cc2ccccn12
InChIKey: JOTRBOXKCFHVLY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.25, ALogP 1.99, HBA 4, HBD 0, PSA 47.78, QED 0.46
Compound (SMILES): Cc1csc2ncc(C(=O)N(Cc3ccccc3)c3ccccn3)c(=O)n12
InChIKey: HQPHAPBWVKWFSB-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 376.44, ALogP 3.31, HBA 6, HBD 0, PSA 67.57, QED 0.55
Compound (SMILES): CNC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(=O)OC
InChIKey: VDAPYEILPMMPSO-WBMJQRKESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.35, ALogP 1.74, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)nc5ccccc5c4o3)CC2)cc1
InChIKey: GESARJIVDYKIEN-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 413.48, ALogP 4.45, HBA 5, HBD 0, PSA 66.65, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCN(C)CC2)cc1C
InChIKey: VCJWZMGNCCUQTN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 16016 nM (pChEMBL 4.789999961853027)
Descriptors: MW 435.55, ALogP 3.04, HBA 7, HBD 0, PSA 90.19, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)NC1C2CC3CC(C2)CC1C3
InChIKey: RFONAXXDMGITIV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 276.42, ALogP 3.44, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): N=C1/C(=C/c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12
InChIKey: NBEACOBGMQOMRN-SUCZFMDKSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 399.43, ALogP 1.73, HBA 7, HBD 3, PSA 129.65, QED 0.52
Compound (SMILES): CSc1ccc(CCNC(=O)c2cc3cc4cc(C)ccc4nc3s2)cc1
InChIKey: FDCUVYHANPDEKS-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 392.55, ALogP 5.45, HBA 4, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): Cc1ccc(N(CCC#N)C(=O)CCl)cc1C
InChIKey: QJDWWNYLGUJMCH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 250.73, ALogP 2.79, HBA 2, HBD 0, PSA 44.1, QED 0.77
Compound (SMILES): O=C(Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)cnn1-c1ccccc1Cl)c1ccco1
InChIKey: IMYHFTGXGIXBGR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.87, ALogP 4.39, HBA 7, HBD 2, PSA 107.62, QED 0.45
Compound (SMILES): Cc1cccc(N2C(=O)CC(N(Cc3c(C)nn(C)c3C)C(S)=Nc3ccc(Cl)cc3)C2=O)c1
InChIKey: ZWHZNUCFRSMDQO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.04, ALogP 4.75, HBA 5, HBD 1, PSA 70.8, QED 0.24
Compound (SMILES): CC(=O)c1c(O)cc(O)cc1CC(=O)O
InChIKey: JAHPPWGWEUVLMS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 210.19, ALogP 0.93, HBA 4, HBD 3, PSA 94.83, QED 0.64
Compound (SMILES): COc1ccc(N2Nc3[nH]nc(N)c3N2)cc1
InChIKey: KQEXOFJWJXAQLH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 232.25, ALogP 1.17, HBA 6, HBD 4, PSA 91.23, QED 0.62
Compound (SMILES): NC(=N\c1ccc(N)cc1)/C(N)=N/c1ccc(N)cc1
InChIKey: INGGFJSDOBBHRR-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 268.32, ALogP 1.53, HBA 4, HBD 4, PSA 128.8, QED 0.37
Compound (SMILES): COc1cccc(C2=CC(c3cccc(OC)c3OC)n3nnnc3N2)c1
InChIKey: DJOUNRMDYOBEST-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.39, ALogP 2.75, HBA 8, HBD 1, PSA 83.32, QED 0.74
Compound (SMILES): COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: ZHQJKTYGOKZPEQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.57, ALogP 2.62, HBA 7, HBD 1, PSA 93.53, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1
InChIKey: IZDCFLPVKNWZJH-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 362.43, ALogP 4.43, HBA 3, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCC(C)CC3)n2)c1
InChIKey: AKCYPVHELRBFFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.4, ALogP 3.26, HBA 7, HBD 2, PSA 110.21, QED 0.65
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2
InChIKey: VGMGTEGKISADOP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.26, ALogP 2.98, HBA 5, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): Fc1ccc(-n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)cc1
InChIKey: RMQKVHRCKBYPMZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.41, ALogP 5.49, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: GDNBVNJVJDHMHU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.76, ALogP 2.53, HBA 3, HBD 0, PSA 53.76, QED 0.85
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)o1)C1CCCCC1
InChIKey: MZDMOTGMRDSIDD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.36, ALogP 3.03, HBA 6, HBD 1, PSA 86.48, QED 0.93
Compound (SMILES): COc1ccc(C(CCN2CCCC2)c2c(O)cc(OC)cc2OC)cc1
InChIKey: BDSUONJLFCYUFN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.48, ALogP 4.04, HBA 5, HBD 1, PSA 51.16, QED 0.76
Compound (SMILES): Cc1nnc(N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIKey: JINOKLMYXFWGDW-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 478.96, ALogP 5.08, HBA 6, HBD 1, PSA 75.94, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1
InChIKey: ZVCOVVQEHPKTCS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.22, ALogP 3.35, HBA 2, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): O=C(CSCc1ccccc1)Nc1nccs1
InChIKey: MHJHNPCRJRMCLI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.38, ALogP 3.02, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C(\C#N)S(=O)(=O)c1ccccc1
InChIKey: YGWWFNDKDCPNLQ-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.39, ALogP 3.81, HBA 3, HBD 1, PSA 73.72, QED 0.75
Compound (SMILES): Cc1sc(-n2c(C)cc(C=O)c2C)c(C(=O)O)c1C
InChIKey: YQHDADUICGBFID-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 277.35, ALogP 3.28, HBA 4, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): COc1ccc(C(=O)Oc2ccc3c(c2)OCO3)cc1OC
InChIKey: LLKLSQHJJOUZSZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.28, ALogP 2.65, HBA 6, HBD 0, PSA 63.22, QED 0.64
Compound (SMILES): CC(CCN1CCOCC1)c1ccccc1
InChIKey: NLMUTNTVABGYTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig cerebral cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 219.33, ALogP 2.51, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cc1n[nH]c(N)c1-c1ccccc1
InChIKey: UMDNRKCXSUJMCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged NIK (M1 to P947 residues) expressed in Sf9 insect cells using AKDVDQGSLCTSFVGTLQY peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.22, ALogP 1.97, HBA 2, HBD 2, PSA 54.7, QED 0.69
Compound (SMILES): O=C1N=C(Nc2cccc(O)c2)S/C1=C1/C(=O)Nc2ccccc21
InChIKey: QBPWXUQYOYYVHP-BUHFOSPRSA-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 337.36, ALogP 2.8, HBA 5, HBD 3, PSA 90.79, QED 0.7
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NC3CCCC3)c3ccc(F)c(Cl)c3)n2)o1
InChIKey: WGBHWNATCDLAHJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.9, ALogP 3.13, HBA 7, HBD 1, PSA 106.15, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)C(SCC(=O)O)c2ccccc2)cc1C
InChIKey: RTSNGAJLQKAACD-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 329.42, ALogP 3.8, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccccc2)nc1-c1ccccc1
InChIKey: BIZMTDBMEOEUPC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.39, ALogP 4.27, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): Cc1c(C(=O)N(C)C)sc(NC(=O)c2cccc([N+](=O)[O-])c2)c1C#N
InChIKey: FCURHHJGEFBJEX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.38, ALogP 2.79, HBA 6, HBD 1, PSA 116.34, QED 0.67
Compound (SMILES): COc1ccc(-c2noc(N3CCCC(C(=O)Nc4cc(F)ccc4F)C3)n2)cc1
InChIKey: ACWXZKJNCGQNCY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 414.41, ALogP 3.88, HBA 6, HBD 1, PSA 80.49, QED 0.68
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)O
InChIKey: OZWZHLMZGHMSJE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.34, ALogP 2.37, HBA 4, HBD 3, PSA 108.64, QED 0.75
Compound (SMILES): CCOC(=O)c1sc2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc2c1C
InChIKey: PSHWZEBXEZWHDD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.28, ALogP 5.02, HBA 6, HBD 1, PSA 76.49, QED 0.48
Compound (SMILES): Oc1ccc(NCc2cccc(OCc3ccc(F)cc3)c2)cc1
InChIKey: XUNIJUAQFWUCRL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64