lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NC3CCS(=O)(=O)C3)sc2c1
InChIKey: KBLCTFYTSXOQPR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.86, ALogP 2.48, HBA 5, HBD 1, PSA 72.47, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C)C(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: HHJPMZXEIMADTJ-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 346.4, ALogP 2.81, HBA 5, HBD 0, PSA 69.67, QED 0.8
Compound (SMILES): CC(Nc1cc(=O)n(C)c(=O)[nH]1)c1ccccc1
InChIKey: URWIDELBYUBXFQ-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.28, ALogP 1.25, HBA 4, HBD 2, PSA 66.89, QED 0.85
Compound (SMILES): CCn1cnc2cc(NCc3ccncc3)ccc21
InChIKey: QEHREJFBWUMMHC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 252.32, ALogP 3.06, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): CCC1COCCS(=O)(=O)N1Cc1cccc(Cl)c1
InChIKey: SHSJGZCJADPFAO-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 303.81, ALogP 2.28, HBA 3, HBD 0, PSA 46.61, QED 0.86
Compound (SMILES): CCCNC(=O)Cn1nc(-c2ccc(C)c(C)c2)c2cnc3ccc(OC)cc3c21
InChIKey: OBUIQWHVVLWPCI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 402.5, ALogP 4.4, HBA 5, HBD 1, PSA 69.04, QED 0.52
Compound (SMILES): Cn1c(=O)n(C/C=C/c2ccccc2)c(=O)c2c1nc1n2CCN1c1ccc(F)cc1
InChIKey: BUESLOJCAAIUKD-VMPITWQZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 417.44, ALogP 2.9, HBA 7, HBD 0, PSA 65.06, QED 0.51
Compound (SMILES): O=C(NC(=S)NNS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: GXHHYNSSIHHJHD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.4, ALogP 0.58, HBA 5, HBD 3, PSA 100.19, QED 0.56
Compound (SMILES): CN(C)/C=C1\C(=O)NN=C1C(F)(F)F
InChIKey: UUZYFCRCCLIPCT-ARJAWSKDSA-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 207.16, ALogP 0.48, HBA 3, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1C
InChIKey: WXGIUWYVLONZRR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.38, ALogP 2.9, HBA 5, HBD 0, PSA 61.19, QED 0.75
Compound (SMILES): N#CCc1cnc2ccccc2n1
InChIKey: IYSRPUZNTHPOHK-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 169.19, ALogP 1.7, HBA 3, HBD 0, PSA 49.57, QED 0.65
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/Cc3ccccc3)OC(=O)N2C1=O
InChIKey: SVPFDEIGMGQXPS-UJCIORRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 525.61, ALogP 4.3, HBA 6, HBD 0, PSA 96.35, QED 0.52
Compound (SMILES): CCC(C)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIKey: BAXYYOHGCBHUOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.4, ALogP 3.13, HBA 5, HBD 2, PSA 80.32, QED 0.9
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(C(C)C(=O)O)C2=O
InChIKey: RHUSESQJGJEXRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.25, ALogP 0.77, HBA 5, HBD 1, PSA 93.14, QED 0.82
Compound (SMILES): COc1cccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cccc(OC)c2OC)c1OC
InChIKey: HPVNNIVXIKFMPF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 504.49, ALogP 0.97, HBA 10, HBD 2, PSA 147.72, QED 0.3
Compound (SMILES): O=C(CN1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1)NCc1ccco1
InChIKey: AJHSXPCOFBGQFG-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 416.93, ALogP 3.49, HBA 6, HBD 1, PSA 61.61, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2c[nH]cn2)CC1
InChIKey: UZGWKKCMWXKFPE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.39, ALogP 0.93, HBA 5, HBD 1, PSA 78.53, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(C)CCc3ccccc3)CC2)cc1
InChIKey: DQEDIZYMZAAKKR-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 415.56, ALogP 2.97, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)OCC(F)(F)C(F)F)cc1NC(=O)OCC(F)(F)C(F)F
InChIKey: WBUDLYACKZEXCG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.27, ALogP 4.89, HBA 4, HBD 2, PSA 76.66, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)CC1
InChIKey: YUOWQHRQLLAMSF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.49, ALogP 2.15, HBA 9, HBD 0, PSA 107.23, QED 0.6
Compound (SMILES): Cc1ccc(N2CCN(Cc3nnc(-c4ccccc4F)o3)CC2)c(C)c1
InChIKey: HYQXMTCDCBHIAV-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 366.44, ALogP 3.81, HBA 5, HBD 0, PSA 45.4, QED 0.7
Compound (SMILES): CCCCCn1c(=O)c(-c2nc(O)c3ccccc3n2)c(O)c2ccccc21
InChIKey: WLHJOJMYPHNSSY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.43, ALogP 4.21, HBA 6, HBD 2, PSA 88.24, QED 0.51
Compound (SMILES): COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3cccc(O)c3)=C2)c1
InChIKey: NGEXAUZGINPKBQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.42, ALogP 1.9, HBA 5, HBD 2, PSA 108.3, QED 0.83
Compound (SMILES): O=C1CN(C(=O)c2ccc(Br)o2)C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: SWNAZEZCJVDZBQ-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 445.7, ALogP 4.88, HBA 3, HBD 1, PSA 62.55, QED 0.61
Compound (SMILES): COc1ccc(-c2csc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1
InChIKey: GDJLUHHMDSITNZ-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 409.51, ALogP 3.87, HBA 7, HBD 0, PSA 47.06, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CCCN2C(=O)C3C4C=CC(C4)C3C2=O)c(OC)c1
InChIKey: VBIGSIOZBVFIGC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.43, ALogP 2.23, HBA 5, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): CCSc1nc(C)nc2c1oc1ccccc12
InChIKey: GPOVRRSXJHUYLV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.32, ALogP 3.8, HBA 4, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): Cc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1Cc1ccccc1
InChIKey: UPXTTZNZFWOEMI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.5, ALogP 1.03, HBA 7, HBD 1, PSA 93.95, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccccc2)c1
InChIKey: WDMXVAQSOJAIOT-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 447.56, ALogP 2.57, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1
InChIKey: BWAUZLCVKVDAOL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.5, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(O)cc1C(=O)O
InChIKey: CIRIMBQWOBRWKO-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 301.3, ALogP 2.28, HBA 4, HBD 3, PSA 95.86, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1Cl)NC1(O)C(=O)c2ccccc2C1=O
InChIKey: MBMWDJSCEGUABL-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 25980 nM (pChEMBL 4.579999923706055)
Descriptors: MW 329.74, ALogP 1.77, HBA 4, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(C(S)=Nc2ccccc2C)CC1
InChIKey: DHNZYKWBLZBKQF-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71412 nM (pChEMBL 4.145999908447266)
Descriptors: MW 307.42, ALogP 2.69, HBA 3, HBD 1, PSA 45.14, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(S)=Nc2ccccc2C)CC1
InChIKey: DHNZYKWBLZBKQF-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71412 nM (pChEMBL 4.145999908447266)
Descriptors: MW 307.42, ALogP 2.69, HBA 3, HBD 1, PSA 45.14, QED 0.52
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: LBXHRAWDUMTPSE-AOOOYVTPSA-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 345.85, ALogP 1.9, HBA 4, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): COc1ccc(C(O)Cc2nc3ccccc3n2C)cc1OC
InChIKey: SXSAUFAZKRXJSY-UHFFFAOYSA-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 312.37, ALogP 2.87, HBA 5, HBD 1, PSA 56.51, QED 0.79
Compound (SMILES): Cc1nc(-c2ccccc2)sc1-c1ccc(SCC(=O)Nc2cccc(C(F)(F)F)c2)nn1
InChIKey: HMNVHZXVYLDDKB-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.54, ALogP 6.33, HBA 6, HBD 1, PSA 67.77, QED 0.32
Compound (SMILES): COc1ccc(CC(=O)Nc2ncc([N+](=O)[O-])s2)cc1OC
InChIKey: VFZWFPLGVTZWTQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.33, ALogP 2.25, HBA 7, HBD 1, PSA 103.59, QED 0.65
Compound (SMILES): CC1(C)Cc2c(ccc3ccccc23)C(=O)N1
InChIKey: YARODWJTFQXXIT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 22352 nM (pChEMBL 4.650000095367432)
Descriptors: MW 225.29, ALogP 2.9, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)o2)cc1OC
InChIKey: KLIQNAYCWVTEFI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.28, ALogP 2.87, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)cc1CSCC(=O)O
InChIKey: MLKOILGLTXRFBD-UKTHLTGXSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 9304 nM (pChEMBL 5.03000020980835)
Descriptors: MW 418.51, ALogP 5.58, HBA 4, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(C)c(Cl)c3)CC2)cc1
InChIKey: NAHZVHJMGYQDHI-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 344.84, ALogP 3.62, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1nc(-c2ccc([N+](=O)[O-])cc2)nc2nccc(O)c12
InChIKey: IETUQWVWKWWLST-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 282.26, ALogP 2.61, HBA 6, HBD 1, PSA 102.04, QED 0.57
Compound (SMILES): O=C1OC(c2cccc([N+](=O)[O-])c2)C2(CCCC2)C(=O)C12CCCCC2
InChIKey: FCTJCRZZPMYNRS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.41, ALogP 4.27, HBA 5, HBD 0, PSA 86.51, QED 0.34
Compound (SMILES): COc1ccc(-c2cn3c(C)c(C(=O)NCCN4CCOCC4)sc3n2)cc1
InChIKey: FMSKYRSZLKOMIC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.5, ALogP 2.44, HBA 7, HBD 1, PSA 68.1, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)C(c1cccs1)N(CC1CCCO1)C(=O)Cn1nnc(-c2cccs2)n1
InChIKey: VAHYZGFMFPIBCV-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 488.64, ALogP 3.13, HBA 9, HBD 1, PSA 102.24, QED 0.52
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIKey: MSXLTLOPFIFHLJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.54, ALogP 2.74, HBA 9, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): Cn1cccc1/C=C(/C#N)C(N)=S
InChIKey: JONKKSIPODCYGA-ALCCZGGFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 191.26, ALogP 1.22, HBA 3, HBD 1, PSA 54.74, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4)CC3)CC2)cc1
InChIKey: YKJAJPZVMSZNKN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1cccc(Cl)n1
InChIKey: KFUYTJBERFHHIL-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 263.13, ALogP 4.04, HBA 2, HBD 0, PSA 36.68, QED 0.77
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: WUKOGHISXHMKSV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.4, ALogP 0.41, HBA 6, HBD 0, PSA 81.38, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)NCc1ccccc1
InChIKey: ACLDCZYPYNTGAH-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 459.37, ALogP 4.49, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CCOc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4)cc3n2)cc1
InChIKey: KZBDBAVOUCZWML-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.43, ALogP 3.84, HBA 6, HBD 1, PSA 78.27, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Br)cc1F
InChIKey: URVRJMREBWNUQC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.03, ALogP 5.54, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): Oc1ccc(C(=S)N2CCCCCC2)cc1
InChIKey: BKPRZAGIVFQQJB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.35, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4O)C3=O
InChIKey: CXFIQFGADOTDPF-XKZIYDEJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 632.79, ALogP 7.11, HBA 7, HBD 3, PSA 122.52, QED 0.2
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCC2(CC1)OCCO2
InChIKey: KNLKZDSCRGNKLD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.76, ALogP 2.88, HBA 5, HBD 1, PSA 69.26, QED 0.77
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1oc(C(C)(C)C)cc1C
InChIKey: BNBJBKJMJONHSB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 263.72 nM (pChEMBL 6.579999923706055)
Descriptors: MW 396.53, ALogP 4.9, HBA 3, HBD 1, PSA 62.55, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)N(Nc2nc3ccccc3s2)C(=O)c2ccc(C)cc2)cc1
InChIKey: SKCFEUPWKBIBLE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.49, ALogP 5.22, HBA 5, HBD 1, PSA 62.3, QED 0.38
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2cc(N3CCOCC3)nc3ccccc23)cc1
InChIKey: CRHBGKNBYNGGGP-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 290.37, ALogP 3.74, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): CCOC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1ccc(OCC)cc1
InChIKey: DKIXTFCLUSBWSK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.51, ALogP 3.02, HBA 6, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccco4)ccc3nc2C)cc1
InChIKey: SUXDXRQANSUMFA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 403.44, ALogP 3.28, HBA 6, HBD 1, PSA 86.36, QED 0.53
Compound (SMILES): Nc1ncc(-c2ccccc2)n1CC1CCCO1
InChIKey: NPNLOCUVZQPZPT-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 243.31, ALogP 2.31, HBA 4, HBD 1, PSA 53.07, QED 0.9
Compound (SMILES): C=CCn1c(C)cc(C2=NN=C(NCc3ccccc3)SC2)c1C
InChIKey: LJLCBNTWMCUTPX-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 338.48, ALogP 3.89, HBA 5, HBD 1, PSA 41.68, QED 0.84
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)C[n+]2ccccc2N1Cc1ccccc1.[Br-]
InChIKey: ZTKMMOAQYPQDQS-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.28, ALogP 4.15, HBA 2, HBD 1, PSA 27.35, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: ARHQLCKTVZDQHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.5, ALogP 2.67, HBA 7, HBD 1, PSA 75.38, QED 0.58
Compound (SMILES): Cc1oc(-c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)nc1CS(=O)(=O)c1ccccc1
InChIKey: UNDGPQJEOBIEOR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 480.97, ALogP 5.21, HBA 5, HBD 1, PSA 89.27, QED 0.39
Compound (SMILES): O=S(=O)(Cc1ccccc1Cl)Nc1ccccn1
InChIKey: QVNABUCEGVXEMC-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 282.75, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CNC(S)=NCCc1ccc(OC)cc1
InChIKey: ROENYXFRISITLD-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 224.33, ALogP 1.74, HBA 2, HBD 2, PSA 33.62, QED 0.46
Compound (SMILES): CCN(CC)C(=S)SCCC(=O)NC(=O)Oc1ccc(C(C)C)cc1
InChIKey: NUEOQLXPVLVOIQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.18, HBA 5, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2n1
InChIKey: JJTLNWFGRXCEFC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.51, ALogP 5.82, HBA 5, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIKey: OZLPHCHJVXPLSO-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 342.26, ALogP 1.71, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CCc1ccccc1
InChIKey: KDEIYMARGMHAAI-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 421.5, ALogP 1.9, HBA 6, HBD 0, PSA 62.32, QED 0.66
Compound (SMILES): COc1ccc(C(=O)COc2ccc(C)cc2NC(C)=O)cc1
InChIKey: RYHVNBONRRNNPB-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 313.35, ALogP 3.22, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)OCCO2
InChIKey: VXQFJTQFYKVHKD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 291.3, ALogP 1.39, HBA 5, HBD 0, PSA 57.23, QED 0.78
Compound (SMILES): Cc1ccc(-c2nnc(N(N=C(S)C(=O)Nc3ccccc3)c3ccccc3)n2-c2ccccc2)cc1
InChIKey: RZTJQNMYXHHCSC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 504.62, ALogP 6.26, HBA 6, HBD 2, PSA 75.41, QED 0.12
Compound (SMILES): CCOc1ccccc1OCCCCN1CCCC1
InChIKey: GAFQWYQDGOPLCF-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 263.38, ALogP 3.34, HBA 3, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): c1ccc(-c2noc(-c3ccccc3-c3ccccc3)n2)cc1
InChIKey: NBYSMABLVSMRAW-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 = 3697 nM (pChEMBL 5.429999828338623)
Descriptors: MW 298.35, ALogP 5.07, HBA 3, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): COc1ccc(C2C3=C(O)CCCC3=Nc3c(-c4ccccc4)c(C)nn32)cc1
InChIKey: KEOJCJPGTVICPD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.47, ALogP 5.54, HBA 5, HBD 1, PSA 59.64, QED 0.64
Compound (SMILES): O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1
InChIKey: IRUMWXSHFZXEDQ-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 288.3, ALogP 4.27, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)c1
InChIKey: YLNSBBOGPLPSCQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.62, ALogP 4.78, HBA 3, HBD 2, PSA 82.27, QED 0.54
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccc2)CC1
InChIKey: RGBLLCPMCSEYBC-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 441.41, ALogP 3.97, HBA 6, HBD 0, PSA 66.88, QED 0.48
Compound (SMILES): CCOC(=O)C1(C)C=C(Nc2ccc(OC)cc2)C(=O)N1c1ccc(OC)cc1
InChIKey: JHWATBYOSCABPK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 396.44, ALogP 3.37, HBA 6, HBD 1, PSA 77.1, QED 0.72
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1cccc2ccccc12
InChIKey: OXCYAVHGYGKEJY-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 3823 nM (pChEMBL 5.420000076293945)
Descriptors: MW 276.29, ALogP 3.77, HBA 2, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): COC(=O)CSc1ccc2c(N)c(C(=O)OC)sc2c1
InChIKey: HRBLJSMGUKRBPH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.38, ALogP 2.54, HBA 7, HBD 1, PSA 78.62, QED 0.69