lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccco1)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIKey: TWMLFXLDJANXEU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.42, ALogP 3.78, HBA 7, HBD 2, PSA 84.98, QED 0.51
Compound (SMILES): O=C(NCCOc1ccccc1)c1ccccc1
InChIKey: ZALKNVQWNNSMAV-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 241.29, ALogP 2.5, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCc1c(C)nc(N2CCOCC2)nc1O
InChIKey: VMLIAWOVWDCAFH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 223.28, ALogP 0.89, HBA 5, HBD 1, PSA 58.48, QED 0.81
Compound (SMILES): O=C(Nc1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIKey: KCBFDEFJHMOUNT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 552.46, ALogP 7.75, HBA 6, HBD 2, PSA 97.16, QED 0.14
Compound (SMILES): N#C/C(=C\C=C\c1ccccc1)C(=O)N1CCCC1
InChIKey: IVDFPFRCLLSZDB-UJHPFZFGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.32, ALogP 2.77, HBA 2, HBD 0, PSA 44.1, QED 0.47
Compound (SMILES): CC1C(c2ccccc2)C(C#N)(C#N)C2(C#N)C(=O)NC1(N)C2C
InChIKey: OQDDBYZZDVFWSE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.37, ALogP 1.38, HBA 5, HBD 2, PSA 126.49, QED 0.81
Compound (SMILES): O=C(c1ccc(=O)oc1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: IZWPXAQWINYRBX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.45, ALogP 3.43, HBA 4, HBD 1, PSA 70.75, QED 0.74
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O
InChIKey: OPUMIADHMQAMRU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 586.57, ALogP 4.13, HBA 7, HBD 2, PSA 155.79, QED 0.28
Compound (SMILES): Cc1ccnc2nc(C(=O)NC3=NCCS3)nn12
InChIKey: ORNPFKPINMNCGQ-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 262.3, ALogP 0.27, HBA 7, HBD 1, PSA 84.54, QED 0.8
Compound (SMILES): O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1coc2ccc(O)cc2c1=O
InChIKey: TXRGBSYDSYHVJO-VIZOYTHASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.77, ALogP 2.82, HBA 6, HBD 2, PSA 116.92, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)N(Cc2ccco2)C(C)c2cccs2)c1
InChIKey: BCFZTDJEJGNIIJ-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 356.45, ALogP 5.15, HBA 4, HBD 1, PSA 54.71, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: VBKQQQJPTMRHDP-VAWYXSNFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.42, ALogP 4.18, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): N=C1/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N=C2SC(N3CCCC3)=NN12
InChIKey: WXFZVZUZVRZULA-IJFTXDGJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.52, ALogP 3.94, HBA 6, HBD 1, PSA 81.35, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1O
InChIKey: FNACFNWYCZZNOP-FNORWQNLSA-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 414.41, ALogP 1.53, HBA 7, HBD 1, PSA 109.52, QED 0.56
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)Cc1ccsc1
InChIKey: FTHFPSVBIOTRDF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.38, ALogP 3.09, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: SSXHSBALTRXSJL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.56, ALogP 2.8, HBA 5, HBD 1, PSA 78.95, QED 0.7
Compound (SMILES): O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NC1CC2CCC1C2
InChIKey: VMEDHRYDUGZJAU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.81, ALogP 2.3, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): COc1c(N2CCN(C(S)=Nc3ccccc3F)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: GLFHZDRJFZWIQP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2665 nM (pChEMBL 5.570000171661377)
Descriptors: MW 528.58, ALogP 4.45, HBA 6, HBD 2, PSA 87.37, QED 0.29
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1ccccc1C(=O)O
InChIKey: SVJIFKVIILWEGE-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 321.33, ALogP 3.56, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): COCCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)NC1=S
InChIKey: GELQSVSBFNOPKO-WMZJFQQLSA-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 385.24, ALogP 1.88, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): O=C(Oc1ccc2c(c1)OCO2)c1ccc(F)cc1Cl
InChIKey: WOIBMWQSISNYNJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.67, ALogP 3.43, HBA 4, HBD 0, PSA 44.76, QED 0.63
Compound (SMILES): COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(C(=O)OC)cc1
InChIKey: KQWOSVVTANEMMP-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 374.42, ALogP 2.3, HBA 7, HBD 0, PSA 85.27, QED 0.75
Compound (SMILES): Nn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1cccs1
InChIKey: DWSIOSHAIVWFOQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.52, ALogP 4.14, HBA 8, HBD 1, PSA 69.62, QED 0.42
Compound (SMILES): O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: XUMFBMUTFHVMSB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 376.5, ALogP 2.31, HBA 4, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): CCC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(=O)CC)c(=O)c3cc2c1=O
InChIKey: AATHMCGKYVGPJC-UHFFFAOYSA-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 416.39, ALogP -0.18, HBA 10, HBD 0, PSA 130.74, QED 0.46
Compound (SMILES): CC(Cc1ccccc1)NC(=O)NC(C)Cc1ccccc1
InChIKey: ZTPZWUDSURJLNZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.41, ALogP 3.55, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)cc1
InChIKey: OVDFCQVMLGTGMR-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 334.35, ALogP 3.33, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): CC(C)OP(=O)(OC(C)C)C(C)NC(=O)Cc1ccccc1
InChIKey: GMHPDMRUFOZERK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 3.73, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): NC1=NC(c2ccc(F)cc2)n2c(nc3ccccc32)N1
InChIKey: UMUNIZJNDXHOFR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.29, ALogP 2.46, HBA 5, HBD 2, PSA 68.23, QED 0.72
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1
InChIKey: GMYBVRNHUDLCBL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 272.31, ALogP 3.96, HBA 2, HBD 1, PSA 52.89, QED 0.77
Compound (SMILES): COc1cc(Cl)cc(CN2CCC(CCC(=O)NC3CC3)CC2)c1OC
InChIKey: NQINUQUMUFNPLG-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 380.92, ALogP 3.63, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=S(=O)([O-])CCC[n+]1c(SCCCS(=O)(=O)O)sc2ccc(Cl)cc21
InChIKey: WMWBBWXKVNVBAW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.99, ALogP 2.15, HBA 7, HBD 1, PSA 115.45, QED 0.27
Compound (SMILES): CCN(C(=O)COC(=O)c1ccc(Cl)c(N)c1)C1CCS(=O)(=O)C1
InChIKey: LMUVRXJUPIHWKA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.85, ALogP 1.11, HBA 6, HBD 1, PSA 106.77, QED 0.61
Compound (SMILES): Cc1ccn2c(NC3CCCC3)c(-c3ccncc3)nc2c1
InChIKey: ZORUNCIGSMBZKO-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 292.39, ALogP 4.06, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3O)nc3ccccc23)cc1
InChIKey: ASTLZMIIVJHCMV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.39, ALogP 4.75, HBA 5, HBD 2, PSA 67.27, QED 0.56
Compound (SMILES): O=C1CN(C(=O)c2cc3ccccc3o2)c2ccccc2N1
InChIKey: JJZIQMPGYNVDCM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.29, ALogP 3.03, HBA 3, HBD 1, PSA 62.55, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3OC)C2=O)cc1
InChIKey: BQKXXCYTLJYYDV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.78, ALogP 3.14, HBA 5, HBD 1, PSA 67.87, QED 0.83
Compound (SMILES): O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1O
InChIKey: ZDCDOZFPRHZADM-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 341.37, ALogP 1.32, HBA 4, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): Cc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2
InChIKey: SFPLHWJWOXRLKF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.35, ALogP 1.91, HBA 5, HBD 2, PSA 78.17, QED 0.82
Compound (SMILES): COc1cccc(CN(C)CC(=O)Nc2ccccc2C(C)C)c1.O=C(O)C(=O)O
InChIKey: PTDPBZQFRVCOBI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.44, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21
InChIKey: DQSAUMZVVYHSCA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 4.12, HBA 3, HBD 0, PSA 39.07, QED 0.53
Compound (SMILES): COc1cc(CNCCN2CCOCC2)ccc1OCc1c(Cl)cccc1Cl.Cl
InChIKey: BDBPGDCZKMEALN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.36, ALogP 4, HBA 5, HBD 1, PSA 42.96, QED 0.62
Compound (SMILES): O=C(CCCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2ccccc2F)CC1
InChIKey: DFGIHKHRNQUTLW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.54, ALogP 3.13, HBA 4, HBD 0, PSA 47.1, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(O)nc3c(C(N)=O)nc(CC(C)C)nc32)cc1
InChIKey: ABFDZTCFUATTQO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.37, ALogP 2.13, HBA 6, HBD 2, PSA 106.92, QED 0.76
Compound (SMILES): CSc1cccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1
InChIKey: SIDRJPYDENGNRL-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 371.49, ALogP 3.69, HBA 6, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): Cc1ccc(-n2c(-c3ccccc3)cc(=O)nc2C)cc1
InChIKey: JCFOPMYFHGAKFB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.34, ALogP 3.52, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): S=C(NNC(=S)NC1CC2C=CC1C2)NC1CC2C=CC1C2
InChIKey: DRSWSIYULRPJJV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.51, ALogP 1.76, HBA 2, HBD 4, PSA 48.12, QED 0.35
Compound (SMILES): C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc(C)c(CC)c3C(=O)OCC)nnc12
InChIKey: YZLURJSJGGIYKT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 511.63, ALogP 4.07, HBA 10, HBD 1, PSA 107.59, QED 0.21
Compound (SMILES): CCN(CC)CCN(CC)Cc1ccccc1Br
InChIKey: ANSXVBZJJMRUEA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.28, ALogP 3.61, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1ccc(C)cc1
InChIKey: OLRHXGCVXQWWQP-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 319.36, ALogP 3.72, HBA 4, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(Cl)cc2)o1)c1c(C)n[nH]c1O
InChIKey: WWAQEVYNNMDUAM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.82, ALogP 4.25, HBA 5, HBD 4, PSA 110.96, QED 0.42
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2C)c1
InChIKey: PZJDIELBRRRAGY-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 326.45, ALogP 1.8, HBA 6, HBD 1, PSA 68.09, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)N2CCCC2)CC1.O=C(O)C(=O)O
InChIKey: RMTDSEXSHHHFGS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.41, ALogP 1.44, HBA 4, HBD 0, PSA 36.02, QED 0.84
Compound (SMILES): CCOCCCNC(=O)C(c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O
InChIKey: PJWCRDQQMFOPJT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.98, ALogP 2.82, HBA 6, HBD 2, PSA 106.2, QED 0.43
Compound (SMILES): Cc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1
InChIKey: PIHACIWPPJHZSF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 257.25, ALogP 2.2, HBA 6, HBD 1, PSA 80.31, QED 0.91
Compound (SMILES): O=C(NC1CCCC1)c1cccc(Oc2ccccc2)c1
InChIKey: FABRMQUBHLTDQF-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 281.36, ALogP 4.15, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C=CSC3=NC2=O)ccc1OCCCOc1ccccc1C
InChIKey: PJNKZZAHEARXBH-ZWEMGWPWSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 449.53, ALogP 4.63, HBA 6, HBD 1, PSA 84.21, QED 0.47
Compound (SMILES): CCCCNc1ccc(C(CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIKey: CUWFDRZNPWAVKH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.44, ALogP 3.15, HBA 5, HBD 3, PSA 127.36, QED 0.33
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: BWQSAQDKVLVYBA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 412.43, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CCC(=O)Nc1nnc(/C=C/c2ccccc2)s1
InChIKey: NMGKATOLDUQYPD-CMDGGOBGSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.33, ALogP 3.06, HBA 4, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(S)=Nc4cccc(C)c4)CC3)n2)c1
InChIKey: DUDCSMCZJQVQAG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.6, ALogP 4.87, HBA 5, HBD 1, PSA 40.96, QED 0.37
Compound (SMILES): O=C(c1ccc2c(Cl)c3c(nc2c1)CCCC3)N1CCC(N2CCCCC2)CC1
InChIKey: LVKVMTLXBQFRMT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.98, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)c2ccccc2Br)n1
InChIKey: LFZPKEYIGZKMGC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.12, ALogP 1.61, HBA 5, HBD 2, PSA 96.97, QED 0.84
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccccc1N1CCCCC1
InChIKey: XZRMCLAOYHDATQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 15794 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.45, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1cc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc(OC)c1
InChIKey: OENQDWFSCBRDDV-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 373.43, ALogP 2.6, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2ccc(Cl)cc2)c1
InChIKey: OHRXLYKOUYOEKV-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 351.83, ALogP 4.85, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1C
InChIKey: DFEUPUXFAKVRBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.5, ALogP 2.12, HBA 5, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): CCCC(=O)Nc1cc(=O)n(C)c(=O)n1C
InChIKey: RCIZIAKTYOYNBY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 225.25, ALogP -0.18, HBA 5, HBD 1, PSA 73.1, QED 0.78
Compound (SMILES): COc1ccc(N(C(=O)CCl)C(C)(C(=O)Nc2c(C)cccc2C)c2ccccn2)cc1
InChIKey: VVMQRJVZHNVBRO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.95, ALogP 4.83, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCCCC5)CC4)cc13)CCCC2
InChIKey: HLEXQDWOJQNJIW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 513.66, ALogP 4.05, HBA 5, HBD 2, PSA 116.67, QED 0.58
Compound (SMILES): COc1cccc(Nc2nc3ccccc3n3nnnc23)c1
InChIKey: HWINPZKFOPHTLI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.3, ALogP 2.42, HBA 7, HBD 1, PSA 77.23, QED 0.62
Compound (SMILES): CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIKey: QDRZGVYHJHZZEC-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 449.58, ALogP 3.43, HBA 7, HBD 0, PSA 90.19, QED 0.59
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccc(C)cc2)c1OC
InChIKey: QQPYSSRVXYDNEL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.53, ALogP 4.55, HBA 5, HBD 0, PSA 68.2, QED 0.57
Compound (SMILES): COc1ccc(N(C(=O)COc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CJIXBWWWARSVTD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 3.81, HBA 6, HBD 0, PSA 82.14, QED 0.53
Compound (SMILES): CC(CN1CCOCC1)OC(=O)C1COc2ccccc2O1.Cl
InChIKey: RQRQVEVSFDNWPT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 307.35, ALogP 1.09, HBA 6, HBD 0, PSA 57.23, QED 0.78
Compound (SMILES): Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)NN=C(N)COc1ccccc1
InChIKey: ZBUVODAEPLRFKG-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 445.31, ALogP 3.64, HBA 5, HBD 2, PSA 98.71, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)O)C(c1ccc(C)o1)N(C)C2=O
InChIKey: LXFKCHWWNPMDJI-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.35, ALogP 2.6, HBA 5, HBD 1, PSA 89.21, QED 0.92
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)NCCN1CCCC1.Cl
InChIKey: GUTMWEAFANGLJC-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 377.3, ALogP 2.22, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCc2cccs2)C1
InChIKey: ZNRCQRSOSDGNPK-CSKARUKUSA-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 438.58, ALogP 2.29, HBA 7, HBD 1, PSA 95.75, QED 0.71
Compound (SMILES): O=C(c1cccnc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIKey: XPZAXDAAFWKCJK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 329.79, ALogP 2.33, HBA 3, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCCN(CC)CC)[C@H]3CC12.O=C(O)C(=O)O
InChIKey: DLFYXXSTGNZUQC-TVLCZOPXSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.53, ALogP 3.23, HBA 4, HBD 1, PSA 41.57, QED 0.44
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1F)C(=O)OCC(=O)c1ccc(F)cc1
InChIKey: APNLBOZRPKHVFO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.37, ALogP 3.15, HBA 4, HBD 1, PSA 72.47, QED 0.6
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(C)cc1)c1ccccc1
InChIKey: DMHLMWMIESQSDW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 500.62, ALogP 4.85, HBA 7, HBD 0, PSA 77.32, QED 0.23
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1cccs1
InChIKey: PXNUJROEAYVCHS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 457.96, ALogP 1.57, HBA 6, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc(Br)o3)c(O)nc2c1
InChIKey: ANESBTQUPQXQOF-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 391.22, ALogP 3.28, HBA 5, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): CCn1ncc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2ccc(C)cn2)c1C
InChIKey: ZQHWWRQPRDHGTA-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 405.5, ALogP 4.36, HBA 6, HBD 2, PSA 92.4, QED 0.79
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=CC=NN2[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: KNEFRPYIDFUMPS-WTGUMLROSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.88, ALogP 3, HBA 5, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1)N1CCCCCC1
InChIKey: WMNLKOZWZSNZST-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 383.48, ALogP 2.97, HBA 7, HBD 1, PSA 84.14, QED 0.55
Compound (SMILES): Cc1cc(C=O)c(C)n1C1CC1
InChIKey: ZBULWGFKZMHJLU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 163.22, ALogP 2.25, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): COc1ccc(CNc2ncc(-c3ccc(Br)cc3)n2C)cc1OC.O=C(O)C(=O)O
InChIKey: IJUCMRHZEKPHEU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.29, ALogP 4.48, HBA 5, HBD 1, PSA 48.31, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1SC
InChIKey: KTBXFAWHEFTOIE-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 379.45, ALogP 5.19, HBA 6, HBD 0, PSA 31.23, QED 0.42
Compound (SMILES): c1ccc2[nH]c3ncnc-3nc2c1
InChIKey: FCTIZUUFUMDWEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 170.18, ALogP 1.46, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): CCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
InChIKey: PTJPHLOIVZIECA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.43, ALogP 2.32, HBA 9, HBD 1, PSA 84.38, QED 0.6
Compound (SMILES): CC1CCCCC1NC(=O)CN1C(=O)NC(C)(c2ccc(OC(F)F)cc2)C1=O
InChIKey: SUCRBKHMVARZDP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.43, ALogP 2.75, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): O=C(CCc1ccc(O)cc1)NN=C(S)NCCc1ccccc1
InChIKey: PZPUEZPDYZUHBT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.45, ALogP 2.47, HBA 3, HBD 4, PSA 73.72, QED 0.27