lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC2=C(N=C(S)NC2c2cccc(F)c2)/C(=C/c2cccc(F)c2)C1
InChIKey: PYYRKZQWKUWYCM-MHWRWJLKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.48, ALogP 5.66, HBA 2, HBD 2, PSA 24.39, QED 0.64
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1OC
InChIKey: DZVJIXOOKHHJSO-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 338.39, ALogP 3.54, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): Cc1cc(-c2ccccc2)nc(-c2ccccc2)c1C
InChIKey: ZSAQYCPABZZALP-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 259.35, ALogP 5.03, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CN(C)C=O.O=C(/C=C/c1cccs1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1
InChIKey: LRZGAQVTFRMFMT-HAAWTFQLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 611.57
Compound (SMILES): O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)C1CC1
InChIKey: LXSZLENTRSCMFB-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 288.33, ALogP 2.89, HBA 5, HBD 1, PSA 60.45, QED 0.94
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc(S)n2-c1ccccc1
InChIKey: AIHFDVZZSAZCQP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 271.3, ALogP 3.22, HBA 5, HBD 1, PSA 60.96, QED 0.44
Compound (SMILES): Cc1cccc(C2=NCC(=O)N(CC(=O)NCc3ccco3)c3sc4c(c32)CCCC4)c1
InChIKey: LVDCHXWLCCUJQM-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 447.56, ALogP 4.03, HBA 5, HBD 1, PSA 74.91, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)cc1
InChIKey: ARCFJTJGOPJWOX-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 464.59, ALogP 3.84, HBA 6, HBD 1, PSA 84.3, QED 0.4
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2[nH]c(-c3ccccc3F)nc3ncnc2-3)cc1
InChIKey: LAVDVVFRAAVHHU-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9990 nM (pChEMBL 5)
Descriptors: MW 421.5, ALogP 4.96, HBA 5, HBD 2, PSA 83.56, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)ccc1O
InChIKey: DDERMKMQVPGFCP-DHZHZOJOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 488.56, ALogP 3.08, HBA 7, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(Cc4cccnc4)c3nc12
InChIKey: SUJXYFPBVPQZKX-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 473.54, ALogP 0.94, HBA 9, HBD 2, PSA 117.61, QED 0.4
Compound (SMILES): Nc1nc(-c2ccccc2)nn1C(=O)c1ccco1
InChIKey: PNSXDIOSECJTSX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.25, ALogP 1.81, HBA 6, HBD 1, PSA 86.94, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc3cccnc3s2)cc1NC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: UGZBLEJEPMRJSI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.54, ALogP 6.54, HBA 5, HBD 1, PSA 64.11, QED 0.34
Compound (SMILES): CCCCCCSC1=C(C#N)C(=O)NC2(CCCCC2)S1
InChIKey: NRGRUKVABPMMOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.52, ALogP 4.56, HBA 4, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): O=C(CCC(=O)c1ccc[nH]1)c1ccc(Cl)cc1
InChIKey: PQIBEGDCDOUJKM-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 261.71, ALogP 3.51, HBA 2, HBD 1, PSA 49.93, QED 0.84
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1Br
InChIKey: VUCSNNWLBWXPPJ-ONEGZZNKSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.08, ALogP 2.93, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)Cn2c(=O)n(CCCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)[nH]n1
InChIKey: FNPDABSJSCYSGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 571.68, ALogP 2.78, HBA 8, HBD 3, PSA 134.12, QED 0.24
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(NC3CC3)SC2)c1C
InChIKey: NEECBCIDWXRODK-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 320.42, ALogP 2.37, HBA 6, HBD 2, PSA 78.84, QED 0.83
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCc3nn[nH]n3)c(C)c2oc1=O
InChIKey: QJEVNXFZDAPKHU-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 12620 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.33, ALogP 1.22, HBA 8, HBD 1, PSA 120.2, QED 0.54
Compound (SMILES): c1ccc(CCN2CN=C(Nc3nc4ccccc4o3)NC2)cc1
InChIKey: DWOFIMUFCYMGPZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 14721 nM (pChEMBL 4.829999923706055)
Descriptors: MW 321.38, ALogP 2.66, HBA 6, HBD 2, PSA 65.69, QED 0.77
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CC(C)CC(C)C3)n2)c1
InChIKey: DYYRJOCIJUXOQL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.43, ALogP 3.5, HBA 7, HBD 2, PSA 110.21, QED 0.64
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C\NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C(=O)NC1=S
InChIKey: FBTHGRKYCPQOEI-LUAWRHEFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.5, ALogP -0.47, HBA 11, HBD 3, PSA 135.29, QED 0.2
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)c1ccc(Cl)cc1
InChIKey: FCZSOCZNOTTWKK-KAMYIIQDSA-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 314.77, ALogP 3.83, HBA 4, HBD 0, PSA 49.4, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: TVNBASWNLOIQML-IZZDOVSWSA-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 463.22, ALogP 5.15, HBA 2, HBD 3, PSA 53.16, QED 0.25
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1=CSCCO1
InChIKey: OLBCUHFFSUSCEM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.43, ALogP 2.86, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C
InChIKey: SUFFQJSFEGGTBK-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 416.5, ALogP 3.4, HBA 7, HBD 1, PSA 86.63, QED 0.55
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N1CCN(C)CC1.Cl
InChIKey: WPNJHUIGRGWBSB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.91, ALogP 2.81, HBA 6, HBD 0, PSA 50.08, QED 0.82
Compound (SMILES): COCCN(CCOC)c1ncc(Cl)c(C(=O)c2c(C)cc3ccccn23)n1
InChIKey: XJZSNHASIBZJCL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.88, ALogP 3.02, HBA 7, HBD 0, PSA 68.96, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccc2c(c1)OCO2
InChIKey: CAJQOVPEDOVOOP-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 416.43, ALogP 3.95, HBA 6, HBD 1, PSA 69.26, QED 0.69
Compound (SMILES): Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccs3)C2)c1
InChIKey: LDCRJHTVWQFOCB-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 332.43, ALogP 5.41, HBA 4, HBD 1, PSA 44.95, QED 0.67
Compound (SMILES): O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1F
InChIKey: SUEJHRFXCBQDJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.47, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc(-c5ccc(OC)cc5)[nH]n4)cc(OC)c3)cc2C(F)(F)F)CC1
InChIKey: XJWJWPUTACXQHR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 636.68, ALogP 5.75, HBA 7, HBD 3, PSA 111.82, QED 0.2
Compound (SMILES): CC(C)Oc1cccc(C(=O)Nc2ccc(Br)cc2F)c1
InChIKey: PBMWNLXDISJDFF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.2, ALogP 4.63, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1
InChIKey: LCSDUWZZQUXBTM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.6, ALogP 5.32, HBA 5, HBD 1, PSA 71.11, QED 0.54
Compound (SMILES): O=C(C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: QBZOTSSZPAPGMK-NEEKEDPPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 610.63, ALogP 5.2, HBA 7, HBD 1, PSA 80.7, QED 0.38
Compound (SMILES): CCC(C)c1ccc(NC(=O)Nc2cccnc2)cc1
InChIKey: CSJDASPDEIBVRZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.35, ALogP 4.24, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): Cn1c(=O)c2nc(NCc3ccccc3)cnc2n(C)c1=O
InChIKey: SUFUBBDIVUQKPC-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 297.32, ALogP 0.64, HBA 7, HBD 1, PSA 81.81, QED 0.77
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)o1
InChIKey: WFRSWIJGHDRZRF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.44, ALogP 3.54, HBA 6, HBD 0, PSA 65.53, QED 0.68
Compound (SMILES): CC(NC(=O)c1cc(COc2cccc(C(F)(F)F)c2)on1)c1nccs1
InChIKey: HCFLLZSAZBCRPG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.38, ALogP 4.22, HBA 6, HBD 1, PSA 77.25, QED 0.67
Compound (SMILES): Oc1ccccc1CNc1cnc2ccccc2c1
InChIKey: QCZIEZJEEBXKTM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.3, ALogP 3.55, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCN=c1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1O
InChIKey: WQJHCJRBEYRRKP-XVNBXDOJSA-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 402.24, ALogP 3.7, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1
InChIKey: PBKANRDRZYZADH-BQYQJAHWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 252.27, ALogP 3.41, HBA 3, HBD 1, PSA 54.6, QED 0.89
Compound (SMILES): CCNc1nc(NCC)nc(N(C)N)n1
InChIKey: GHAXSYPBTJDEFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 211.27, ALogP 0.05, HBA 7, HBD 3, PSA 91.99, QED 0.47
Compound (SMILES): O=C(NNc1nc2ccc(Cl)cc2s1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: LYPRSODXRVPVIO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.95, ALogP 5.98, HBA 6, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): CC1CC1C(=O)OCC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: WYWKLODTCMKACH-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 337.38, ALogP 4.24, HBA 5, HBD 1, PSA 80.12, QED 0.63
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: QCVHAZQEEKKOGP-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 394.43, ALogP 2.28, HBA 8, HBD 2, PSA 123.46, QED 0.33
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: FSMGZRAYOSPRAP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.47, ALogP 3.16, HBA 6, HBD 1, PSA 69.56, QED 0.65
Compound (SMILES): CCn1nc2cc(C(=O)NCCc3cccs3)ccc2c1OC
InChIKey: DYMJQCRRMRKMDW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.43, ALogP 3.1, HBA 5, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N(C)Cc2ccccc2)s1
InChIKey: YMSXBNHVSWFGAV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.48, ALogP 4.39, HBA 7, HBD 1, PSA 84.15, QED 0.51
Compound (SMILES): CCOC(=O)Nc1c2ccccc2nc2ccccc12
InChIKey: WZCWORVFRBDQDX-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  54840 nM (pChEMBL 4.261000156402588)
Descriptors: MW 266.3, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CCC(C)c1ccc(O)c(N)c1
InChIKey: XKJRYOAGNVYYIU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 165.24, ALogP 2.49, HBA 2, HBD 2, PSA 46.25, QED 0.52
Compound (SMILES): O=C(NNC(=O)c1ccc(Br)o1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: MPQDYLJVMYGFRE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.24, ALogP 3.37, HBA 4, HBD 3, PSA 100.44, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccccc1
InChIKey: JSZDBXIVBMQQAC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.01, ALogP 4.97, HBA 4, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3Cc4ccccc4C3)CC2)cc1
InChIKey: IHVBXRHXGRLTQN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.5, ALogP 2.94, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)c([N+](=O)[O-])cc1OC
InChIKey: HUSSABQFGBWBBS-WUXMJOGZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.35, ALogP 1.81, HBA 7, HBD 1, PSA 123.72, QED 0.34
Compound (SMILES): COc1cc(C2Oc3ccccc3C=C2[N+](=O)[O-])cc(OC)c1OC
InChIKey: JUGUCDBIOOLMTO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.34, ALogP 3.46, HBA 6, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1
InChIKey: WOHNISVLVOSZRX-ZFWWWQNUSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.41, ALogP 2.1, HBA 6, HBD 1, PSA 100.63, QED 0.85
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: KSCKUBANALFATR-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 489.65, ALogP 4.19, HBA 8, HBD 2, PSA 104.29, QED 0.46
Compound (SMILES): CNc1oc(-c2cccs2)nc1C#N
InChIKey: NKWCHLPAXWCPAD-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 205.24, ALogP 2.32, HBA 5, HBD 1, PSA 61.85, QED 0.82
Compound (SMILES): Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)c1
InChIKey: WVPRSTHRDNIUBW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.46, ALogP 4.54, HBA 7, HBD 0, PSA 78.74, QED 0.42
Compound (SMILES): CC1CCCc2sc3nc(NCc4ccco4)n4ncnc4c3c21
InChIKey: YTJICBPTPGECTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.42, ALogP 3.98, HBA 7, HBD 1, PSA 68.25, QED 0.61
Compound (SMILES): CCCCn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: DSDBIQSCSNPLHP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.34, ALogP 1.05, HBA 6, HBD 2, PSA 84.71, QED 0.83
Compound (SMILES): CC1(C)CC(N2CCN(Cc3ccccc3)CC2)=CC(=[N+]2CCCCC2)C1.[I-]
InChIKey: SJORTUYYJQDBOQ-UHFFFAOYSA-M
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 = 3352 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.57, ALogP 4.15, HBA 2, HBD 0, PSA 9.49, QED 0.74
Compound (SMILES): C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccn3)c2C)C(=O)NC1=S
InChIKey: NBBBIOCUQRTYNO-RVDMUPIBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.45, ALogP 2.3, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): COc1ccc(NC(S)=NCCN2CCC(C)CC2)cc1Cl
InChIKey: LWULRPYIMPIYQD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.91, ALogP 3.78, HBA 3, HBD 2, PSA 36.86, QED 0.49
Compound (SMILES): Cc1cc(Nc2ccc(C)c(Br)c2)n2nc(C)nc2n1
InChIKey: QTVBAXDREOCNQN-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 332.21, ALogP 3.56, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CC=C(c5ccccc5)CC4)CC3)ccc21
InChIKey: NAFPAQDTKVRLSC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 481.57, ALogP 2.85, HBA 6, HBD 0, PSA 92.83, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1
InChIKey: QOGUFYSIFAGJFQ-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 434.54, ALogP 2.85, HBA 7, HBD 1, PSA 75.52, QED 0.67
Compound (SMILES): Cc1ccc(C)c(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c1
InChIKey: LXLBCOAAGYIAFK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.17, ALogP 3.05, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12
InChIKey: KJZMBZJEOOUEKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.24, ALogP 2.65, HBA 4, HBD 1, PSA 73.28, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(NC(S)=Nc2cccc(Cl)c2Cl)c1
InChIKey: VQAKTWCMGPFVQN-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 354.26, ALogP 4.98, HBA 2, HBD 3, PSA 53.49, QED 0.41
Compound (SMILES): CCOc1cc(/C=C/c2cc(C(F)(F)F)nc(O)n2)ccc1O
InChIKey: KQTMKNGWTNLRBO-HWKANZROSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.27, ALogP 3.48, HBA 5, HBD 2, PSA 75.47, QED 0.9
Compound (SMILES): COc1ccc(Cl)c(Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: GODACWUBRKHAAG-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.86, ALogP 2.35, HBA 9, HBD 1, PSA 96.22, QED 0.51
Compound (SMILES): COC(=O)c1ccc2nc(C)cc(Nc3ccc(N(C)C)cc3)c2c1.Cl
InChIKey: HWAHYOOALNMAES-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 335.41, ALogP 4.14, HBA 5, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): COc1cc(C2N(c3ccc(Cl)c(Cl)c3)C(=O)C3CCCN32)cc(OC)c1OC
InChIKey: DWJWRXXUKHHESZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.32, ALogP 4.53, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): COc1cc(-c2ccc(Nc3ccccc3C(=O)O)c(OC)c2)ccc1Nc1ccccc1C(=O)O
InChIKey: IQZIRNIZQHVBMB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 484.51, ALogP 6.25, HBA 6, HBD 4, PSA 117.12, QED 0.22
Compound (SMILES): Cc1ccc(CN(C)C(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)o1
InChIKey: YXEWUYGABHSLIE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.49, ALogP 3.77, HBA 6, HBD 1, PSA 79.46, QED 0.72
Compound (SMILES): Clc1ccc(CSCCc2ccncc2)cc1.O=P(O)(O)O
InChIKey: PQBNXIBKTJHURG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 263.79, ALogP 4.21, HBA 2, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC(C)C(=O)N3CCCC3)c2)cc1Cl
InChIKey: SZCUXBKNXVCOJR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 38620 nM (pChEMBL 4.409999847412109)
Descriptors: MW 531.41, ALogP 3.98, HBA 7, HBD 1, PSA 111.24, QED 0.51
Compound (SMILES): COc1cccc(Nc2nnc(SCC(=O)Nc3sccc3C(N)=O)s2)c1
InChIKey: DIMXDRGMUBQHAI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.53, ALogP 3.18, HBA 9, HBD 3, PSA 119.23, QED 0.48
Compound (SMILES): CCCn1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)c1C
InChIKey: HILYPTQJNFXLCJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 434.56, ALogP 5.26, HBA 4, HBD 1, PSA 50.16, QED 0.55
Compound (SMILES): Cc1sc2ncn(CC(=O)NCc3ccco3)c(=O)c2c1-c1ccc(F)cc1
InChIKey: LWTNSPYEJYSEOB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.43, ALogP 3.48, HBA 6, HBD 1, PSA 77.13, QED 0.56
Compound (SMILES): Clc1ccccc1CSc1nc2cc[nH]cc-2n1
InChIKey: OTJNUDMUSPNWFK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.76, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1cccc(F)c1
InChIKey: CZTIOVCKDBBBOI-AQTBWJFISA-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 306.38, ALogP 4.88, HBA 2, HBD 0, PSA 27.03, QED 0.6
Compound (SMILES): O=C(O)CCCCCN1C(=O)/C(=C\c2ccncc2)SC1=S
InChIKey: SJPNONWUANTENW-ZRDIBKRKSA-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 336.44, ALogP 2.93, HBA 5, HBD 1, PSA 70.5, QED 0.47
Compound (SMILES): CCCn1c(C)cc(C(=O)COC(=O)c2cccnc2O)c1C
InChIKey: PFOFUWYTBQFUGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.36, ALogP 2.66, HBA 6, HBD 1, PSA 81.42, QED 0.65
Compound (SMILES): COc1cnn(C2CCCCC2)c(=O)c1O
InChIKey: CEWNFQFGMYZYOY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 224.26, ALogP 1.46, HBA 5, HBD 1, PSA 64.35, QED 0.83
Compound (SMILES): Cc1ccc(CN(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2ccco2)cc1
InChIKey: YUHNFBGZXKRVKA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.45, ALogP 4.67, HBA 3, HBD 1, PSA 62.55, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc1)N1CCOCC1
InChIKey: ZXDSCOUTHNCCEH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.67, ALogP 4.22, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): C=CCSC1=N/C(=C\c2ccc(C)o2)C(=O)S1
InChIKey: QRJPYXCFWYTODY-YFHOEESVSA-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 265.36, ALogP 3.48, HBA 5, HBD 0, PSA 42.57, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NNc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: WUCCCZUFGIJIOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.57, ALogP 5.02, HBA 10, HBD 2, PSA 119.74, QED 0.22
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(CC(C)c3ccccc3)o2)c1C
InChIKey: QVZZYLFPFCGQLO-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 427.53, ALogP 4.51, HBA 7, HBD 1, PSA 98.08, QED 0.3
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)/C=C/c1ccco1
InChIKey: LWFGRDLTULALIS-ZHACJKMWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.39, ALogP 4.78, HBA 3, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4COCC4(C)C)n(C)c3nc12
InChIKey: KEHNVKVZWAGAMX-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 340.38, ALogP 1.7, HBA 6, HBD 0, PSA 68.84, QED 0.68