lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(CNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)cc1
InChIKey: VOHIPDXIJDFWNV-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 391.45, ALogP 3.66, HBA 4, HBD 1, PSA 55.51, QED 0.55
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: XLULZGUPCZTUOV-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 487.53, ALogP 3.3, HBA 8, HBD 1, PSA 120.2, QED 0.51
Compound (SMILES): CN1CCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)CC1
InChIKey: XFBSPFIQPJJIEQ-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 384.86, ALogP 3.57, HBA 5, HBD 1, PSA 56.92, QED 0.7
Compound (SMILES): Cc1cc2oc(=O)c(CC(=O)NCCc3ccccc3)c(C)c2c2occ(C(C)(C)C)c12
InChIKey: JYLKLBYBTJVIQK-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 431.53, ALogP 5.35, HBA 4, HBD 1, PSA 72.45, QED 0.43
Compound (SMILES): COC(=O)c1ccccc1NC1OC(=O)c2ccccc21
InChIKey: KVRBXIHSHXGQAU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.28, ALogP 2.75, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): Cc1cc(C)c(C#N)c(SCCS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: AJFWPKUMBLFVNG-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 366.9, ALogP 3.79, HBA 5, HBD 0, PSA 70.82, QED 0.75
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: JXSVIVRDWWRQRT-XLDSUCGTSA-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 488.71, ALogP 5.03, HBA 4, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): Cc1ccc2c(c1C)NC(=O)C21N2CCCC2C(C(=O)c2ccc3ccccc3c2)C12C(=O)Nc1ccccc12
InChIKey: YOTKJXYNGWBHAW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 527.62, ALogP 5.47, HBA 4, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1
InChIKey: UIDSWGMVWAPTJV-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 268.35, ALogP 2.21, HBA 5, HBD 2, PSA 99.62, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(C(S)=NCc3ccccc3)CC2)cc1
InChIKey: OUXRRYUIRHEXBI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.48, ALogP 3.3, HBA 3, HBD 1, PSA 28.07, QED 0.53
Compound (SMILES): CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1cccc(Br)c1
InChIKey: HBFKJNYLJTXNOG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.31, ALogP 3.36, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): COC(=O)CCNC(=O)NC(CCC(C)C)c1c(-n2cccc2)sc2c1CCN(C)C2
InChIKey: KDFLEWJMZHMFJF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.62, ALogP 3.87, HBA 6, HBD 2, PSA 75.6, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)Cc2cn(C)c3ccccc23)c(OC)c1
InChIKey: UTDUNGWMWSXYFF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 338.41, ALogP 3.05, HBA 4, HBD 1, PSA 52.49, QED 0.75
Compound (SMILES): CCCCCCCn1c(=O)c(C(=O)OC)c(N)c2ccccc21
InChIKey: MUCSOWGKQWXALB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 316.4, ALogP 3.34, HBA 5, HBD 1, PSA 74.32, QED 0.63
Compound (SMILES): NC(=O)c1c(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)sc2c1CCCC2
InChIKey: HDMUNDASFDAZTK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 24345.91 nM (pChEMBL 4.610000133514404)
Descriptors: MW 426.45, ALogP 1.77, HBA 7, HBD 3, PSA 144.38, QED 0.57
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: RMMPUMKKUNAADO-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 411.42, ALogP 4.12, HBA 5, HBD 1, PSA 92.51, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1Sc1ccccc1
InChIKey: SEBXWBXFUJLMHT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.41, ALogP 3.53, HBA 6, HBD 0, PSA 52.08, QED 0.36
Compound (SMILES): N=C1/C(=C\c2ccc(OC(=O)c3ccc(F)cc3)cc2)C(=O)N=C2SC(N3CCCC3)=NN12
InChIKey: MGYNYGOQSKCFNJ-RKTZKFLQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.49, ALogP 3.72, HBA 7, HBD 1, PSA 98.42, QED 0.42
Compound (SMILES): O=C(CSc1ccccc1)Nc1nccs1
InChIKey: JCNDQJBJFUDXGT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 250.35, ALogP 2.87, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1ccc(-n2c(C)c(C)c3c(NCCCO)ncnc32)cc1
InChIKey: CHERTLSAXXMERD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.4, ALogP 3.14, HBA 5, HBD 2, PSA 62.97, QED 0.71
Compound (SMILES): CCC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C#N)CO1
InChIKey: MWMVFQSTOAPPDI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.51, ALogP 3.99, HBA 5, HBD 2, PSA 74.15, QED 0.78
Compound (SMILES): O=C(O)CCCCCN1C(=O)CSC1=S
InChIKey: IRBFCXHIPZRVJO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 247.34, ALogP 1.49, HBA 4, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc(-c2cccs2)cs1
InChIKey: DTXBVDKKHHMUFH-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 5434 nM (pChEMBL 5.260000228881836)
Descriptors: MW 311.39, ALogP 4.65, HBA 5, HBD 0, PSA 43.1, QED 0.51
Compound (SMILES): CCC(=O)NC(C)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: IVCGEFQTGJPGLD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  421.3 nM (pChEMBL 6.375)
Descriptors: MW 357.52, ALogP 3.53, HBA 4, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)nc2c1
InChIKey: OQUGMTHNSGMLMR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.39, ALogP 5.5, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): Cc1cccc(-n2cc(C#N)c(=O)[nH]c2=O)n1
InChIKey: YYHFNFNKVFBFKM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 228.21, ALogP 0.1, HBA 5, HBD 1, PSA 91.54, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(c1cccs1)N(C(S)=NC(C)C)CC2
InChIKey: QQLNMDAPIDVWLK-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  17540 nM (pChEMBL 4.75600004196167)
Descriptors: MW 376.55, ALogP 4.41, HBA 4, HBD 1, PSA 34.06, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(S)NC1c1cccc([N+](=O)[O-])c1
InChIKey: QNOAGXYROWOBBX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 383.43, ALogP 3.5, HBA 6, HBD 2, PSA 93.83, QED 0.36
Compound (SMILES): CNS(=O)(=O)c1cc(Br)ccc1[S+]([O-])c1ccccc1C(=O)O
InChIKey: RKQQOWLIGPREBW-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 418.29, ALogP 2.22, HBA 4, HBD 2, PSA 106.53, QED 0.72
Compound (SMILES): NNC(=O)CS(=O)(=O)CS(=O)(=O)CC(=O)NN
InChIKey: NNTQITJYLYFJRV-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 288.31, ALogP -4.25, HBA 8, HBD 4, PSA 178.52, QED 0.22
Compound (SMILES): CCOC(=O)C(NC(=O)Nc1cccc(C)n1)(OCC(F)(F)F)C(F)(F)F
InChIKey: KBWLBUHVNPFZOP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.28, ALogP 2.91, HBA 5, HBD 2, PSA 89.55, QED 0.43
Compound (SMILES): CC1=NN(C(=O)c2c(Br)c(C)nn2C)C(O)(C(F)(F)F)C1
InChIKey: VLCUJCHCNVGHIO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.14, ALogP 1.96, HBA 5, HBD 1, PSA 70.72, QED 0.82
Compound (SMILES): CCNS(=O)(=O)c1ccc(CCC(=O)N2CCC(C)CC2)cc1
InChIKey: HQYHGSUATNWHKI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 338.47, ALogP 2.18, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCOP(=S)(OCC)N1CCOCCOCCN(P(=S)(OCC)OCC)CCOCCOCC1
InChIKey: GACGMEGQTWFENP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 566.66, ALogP 3.27, HBA 10, HBD 0, PSA 80.32, QED 0.36
Compound (SMILES): O=C(CCCNC1=NS(=O)(=O)c2ccccc21)OCC(=O)N1CCc2ccccc21
InChIKey: RQMPGRJGGVZUNS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.48, ALogP 1.64, HBA 6, HBD 1, PSA 105.14, QED 0.56
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1SCCO
InChIKey: FXCBACAUWFUWLY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 203.22, ALogP 0.41, HBA 6, HBD 1, PSA 81.19, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2cn3cc(Cl)ccc3n2)c1
InChIKey: CDFYRTDHIKBKFK-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 335.82, ALogP 2.91, HBA 4, HBD 0, PSA 54.68, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1
InChIKey: IMJOQNZZNYJCAJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.51, ALogP 4.28, HBA 5, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KAFZPGLWPPWEBJ-MUXSNRJPSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 3.28, HBA 4, HBD 1, PSA 82.71, QED 0.58
Compound (SMILES): Clc1ccc(-c2cc3ccccc3nc2N2CCCC2)cc1
InChIKey: POTQMUHEXULPMH-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 308.81, ALogP 5.16, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc3c(c2)NC(=O)CO3)n1
InChIKey: LRTJODVZABQELK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 271.28, ALogP 1.52, HBA 5, HBD 1, PSA 73.22, QED 0.85
Compound (SMILES): CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)nc21
InChIKey: BKFZIUFUPSALME-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 407.46, ALogP 3.46, HBA 8, HBD 1, PSA 91.16, QED 0.51
Compound (SMILES): Cc1ccc(C2CC(=O)NC(SCCC(C)C)=C2C#N)cc1
InChIKey: YBWRDKQXJNOTLP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.45, ALogP 4.11, HBA 3, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1
InChIKey: XRIOHCPMAUWNLL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.51, ALogP 6.44, HBA 4, HBD 1, PSA 64.36, QED 0.41
Compound (SMILES): CC(=O)OC1COC(N2CCc3ccccc32)C(OC(C)=O)C1OC(C)=O
InChIKey: ISGJRBJTSWZLTA-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 377.39, ALogP 1.2, HBA 8, HBD 0, PSA 91.37, QED 0.57
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)N1CCOCC1
InChIKey: USSVODNFYFNXKG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.6, ALogP 3.34, HBA 6, HBD 0, PSA 79.81, QED 0.58
Compound (SMILES): CN(C)c1ccc(NC(=O)N2CCOCC2)cc1
InChIKey: KRLLADIRUVUPTA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 63.34 nM (pChEMBL 7.199999809265137)
Descriptors: MW 249.31, ALogP 1.62, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCOc2ccccc2F)cc1
InChIKey: ABNROCCIBZCHHF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.39, ALogP 3.93, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O
InChIKey: WZUWBVRKNROCSV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.49, ALogP 3.03, HBA 6, HBD 1, PSA 76.46, QED 0.68
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCNC5C2)CCN1C
InChIKey: DJAWTLHBPPQMPV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 562.67, ALogP 6.91, HBA 7, HBD 1, PSA 61.42, QED 0.25
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc(Cl)cc2Cl)n1
InChIKey: YPUTZVVWSJQYTA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.15, ALogP 2.64, HBA 5, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): O=C(NC1CC1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1
InChIKey: ITJVNMCQBPWZGS-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 370.45, ALogP 3.48, HBA 5, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): CCOc1ccc2nc(N=C(N)N=C(S)Nc3cccc(C)c3)nc(C)c2c1
InChIKey: KBGZTKOSYAFQGC-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 394.5, ALogP 3.99, HBA 4, HBD 3, PSA 97.78, QED 0.35
Compound (SMILES): CCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccco1
InChIKey: LYRBNUDAMBTOLP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.47, ALogP 4.08, HBA 8, HBD 0, PSA 79.38, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: BBEWSMNRCUXQRF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 181.15, ALogP 1.6, HBA 3, HBD 1, PSA 80.44, QED 0.55
Compound (SMILES): COCCOCCn1c(CCCO)nc2ccccc21
InChIKey: VEEJTRASKPPUOI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.35, ALogP 1.62, HBA 5, HBD 1, PSA 56.51, QED 0.71
Compound (SMILES): Cc1c(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(=O)n(-c2ccccc2)n1C
InChIKey: BATVFINKSGZMNW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.5, ALogP 2.79, HBA 6, HBD 1, PSA 93.41, QED 0.52
Compound (SMILES): CCC(C(=O)NC1CCCCC1)n1c(SCc2ccccc2F)nc2ccncc21
InChIKey: IQLBYNVBJCHHOV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 426.56, ALogP 5.26, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: KTIAZBPISXVWBF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.41, ALogP 1.99, HBA 5, HBD 0, PSA 68.61, QED 0.8
Compound (SMILES): Fc1ccc(-c2csc(N3CCSCC3)n2)cc1
InChIKey: IPHXTOIAKFRZBQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.39, ALogP 3.5, HBA 4, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): Cc1nc2cc(NC(=O)N3c4ccccc4CC3C)ccc2n1C
InChIKey: ODRIGTGKRVZVTD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.4, ALogP 3.86, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): COc1ccccc1CC(=O)NN1C(=O)c2ccccc2C1=O
InChIKey: VEAULGRPFRBHNM-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 310.31, ALogP 1.57, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CSc1nc(C)cc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1
InChIKey: KIPZXIRXRZSWMG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.32, ALogP 4.54, HBA 5, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): O=C(c1cc(-c2ccccc2)on1)N1CCc2ccccc2C1
InChIKey: RAUQCTJWQYYYPB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.35, ALogP 3.54, HBA 3, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): CCC1=C2CC[C@H]3C(=O)NC(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CC(=O)OC)OC(=O)N2C1=O
InChIKey: XKIKKNGCSVJGQH-JBLFQDNVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.49, ALogP 1.54, HBA 8, HBD 1, PSA 131.44, QED 0.5
Compound (SMILES): CC(C)OC(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIKey: LWSHJISLKCFUMH-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 328.4, ALogP 2.86, HBA 7, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): CCCOc1ccc(C(=O)NCCc2ccccc2)cc1
InChIKey: YDWPHFIHGDNAQY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.37, ALogP 3.45, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1n[nH]c(N)n1
InChIKey: LXSCOSMGNHQGDT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.24, ALogP 0.18, HBA 8, HBD 2, PSA 128.55, QED 0.58
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(O)c12
InChIKey: WMSVQPRIONJUIS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 218.25, ALogP 2.76, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)c1
InChIKey: ZXQOPYNKSOFYLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.59, ALogP 4.79, HBA 5, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): CCc1ccc(NC(=O)C(CC)Sc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1
InChIKey: MSLRUNQCIWAQOK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 491.57, ALogP 4.84, HBA 8, HBD 1, PSA 95.59, QED 0.28
Compound (SMILES): Cn1c(/C(C#N)=C/c2ccncc2)nc2ccccc21
InChIKey: UWXRQZSSEWNKIX-JLHYYAGUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.3, ALogP 3.03, HBA 4, HBD 0, PSA 54.5, QED 0.67
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)cc2c1
InChIKey: IAPNRRJORAKKCA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.58, ALogP 3.65, HBA 9, HBD 1, PSA 98.42, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]n2)c(O)c1C
InChIKey: PWRJIAQPXCRBNX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 464.51, ALogP 3.24, HBA 7, HBD 4, PSA 149.96, QED 0.34
Compound (SMILES): COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIKey: SBMFSORXIDJAMA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.52, ALogP 4.14, HBA 7, HBD 3, PSA 122.31, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(N)c(N3CCN(C)CC3)c2)CC1
InChIKey: KAJCFZUIUCDMNV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.43, ALogP 0.77, HBA 5, HBD 1, PSA 38.98, QED 0.81
Compound (SMILES): CC(C)C(=O)C(C)(C)CCc1ccccn1
InChIKey: AFRSTASSLOUGOV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 219.33, ALogP 3.27, HBA 2, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): CCn1c(S)nnc1CN1c2ccccc2Sc2ccccc21
InChIKey: SQJPIBBQPYVNGJ-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 340.48, ALogP 4.39, HBA 6, HBD 1, PSA 33.95, QED 0.72
Compound (SMILES): CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cnc(C4CC4)o3)ccc2C)c1
InChIKey: KHPQEMLKUOBVTC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.49, ALogP 4.5, HBA 6, HBD 1, PSA 98.5, QED 0.56
Compound (SMILES): Cc1ccc(OCCCN2C(=O)C(=O)c3cc(C)ccc32)cc1
InChIKey: VZQUZYIZOWKFCP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 309.37, ALogP 3.3, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CCOC(=O)CSc1nnc2n(C3CCCCC3)c(=O)c3c4c(sc3n12)CCCC4
InChIKey: SBPVSEYNWJCNFX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 446.6, ALogP 4.14, HBA 9, HBD 0, PSA 78.49, QED 0.43
Compound (SMILES): CCCCOC(=O)c1cc(O)nc2ccccc12
InChIKey: VOTJGWSQELUWHD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 245.28, ALogP 2.9, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): CCC12CC3CC(C1)CC(C(=O)NNC(N)=O)(C3)C2
InChIKey: OJBBCSHJQQHJMY-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 265.36, ALogP 1.68, HBA 2, HBD 3, PSA 84.22, QED 0.66
Compound (SMILES): CC(C)CCNC(=O)CN1N=C(c2ccc(Cl)cc2)CCC1=O
InChIKey: JKSKYFBAKPFERU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.84, ALogP 2.83, HBA 3, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCN(c3ccccc3)CC2)n1
InChIKey: STYMTTGYADVVFJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.43, ALogP 4.5, HBA 5, HBD 0, PSA 41.49, QED 0.63
Compound (SMILES): Cc1cccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c1C
InChIKey: OMSCSKWAJDRNGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.46, ALogP 3.26, HBA 5, HBD 1, PSA 75.19, QED 0.69
Compound (SMILES): Cc1cc2c(s1)c1cnn(CC(=O)NCCc3ccccc3)c(=O)c1n2C
InChIKey: GDZOZESVMXARHZ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.47, ALogP 2.62, HBA 6, HBD 1, PSA 68.92, QED 0.58
Compound (SMILES): CCCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccncc1
InChIKey: VMBZDZYQOKVXJQ-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 393.52, ALogP 3.82, HBA 6, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)cc1
InChIKey: FKELHNRPRQMJBJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.62, ALogP 2.83, HBA 5, HBD 0, PSA 70.16, QED 0.62
Compound (SMILES): CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2cccc(Cl)c2)CO1
InChIKey: WAYZGNSSVSYMBK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 498.99, ALogP 4.13, HBA 8, HBD 2, PSA 102.25, QED 0.43