lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(-c3ccccc3Cl)ccc2=O)c(Br)c1
InChIKey: AESCLHJONTYXLU-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 432.71, ALogP 4.27, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): Cc1ccc(N(CC(N)=O)C2SC(=O)NC2=O)cc1
InChIKey: CPIAGDQGPJXSIH-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 279.32, ALogP 0.6, HBA 5, HBD 2, PSA 92.5, QED 0.84
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIKey: WMLJTAJNVWOKDW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.95, ALogP 3.5, HBA 6, HBD 1, PSA 112.86, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)cc1
InChIKey: MZUBFRNCXVYYRX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.46, ALogP 4.41, HBA 4, HBD 1, PSA 56.03, QED 0.58
Compound (SMILES): O=C1CC(N(CCc2ccccc2)C(=S)Nc2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIKey: NEEBMKDOWDJSIQ-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 508.44, ALogP 5.02, HBA 3, HBD 1, PSA 52.65, QED 0.37
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: LXUHEHISEXKNCC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 502.59, ALogP 2.02, HBA 8, HBD 1, PSA 111.87, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIKey: SOFNNNLJXHPNRC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.23, ALogP 2.67, HBA 4, HBD 0, PSA 59.08, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)N(C)Cc2ccccc2)c1
InChIKey: LKHGORAMRGNIKG-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 434.51, ALogP 2.24, HBA 6, HBD 1, PSA 104.22, QED 0.61
Compound (SMILES): NC(=O)[C@@H]1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)CN1C(=O)c1ccccc1
InChIKey: AJFRGOJKFGSQDE-ZZDYIDRTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 532.98, ALogP 3.62, HBA 6, HBD 2, PSA 123.32, QED 0.48
Compound (SMILES): CC(=O)N/C(=C/c1ccccc1)C(=O)N1CCCCC1
InChIKey: OCUOCMNKJRHJMW-NTCAYCPXSA-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 272.35, ALogP 2.18, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)Nc1ccc2c(c1)C(=O)OC2
InChIKey: NFEWLSJQKKWJHM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.4, ALogP 2.8, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)NCCC1=CCCCC1
InChIKey: RWKNDGNYIYEHLA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.43, ALogP 2.68, HBA 5, HBD 1, PSA 72.18, QED 0.83
Compound (SMILES): Cc1c(Cl)cnc(NC(=O)COC(=O)C(NC(=O)c2ccco2)C(C)C)c1Cl
InChIKey: BELLOUTXMCRZJZ-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 428.27, ALogP 3.23, HBA 6, HBD 2, PSA 110.53, QED 0.66
Compound (SMILES): COc1ccc(OCC(O)CNc2ccc(Br)cc2)cc1
InChIKey: XWQIXJKJALVGEG-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 352.23, ALogP 3.31, HBA 4, HBD 2, PSA 50.72, QED 0.8
Compound (SMILES): CC(C)c1nc2c(c(=O)c3ccccc3n2C)c(=O)n1-c1ccc(F)cc1
InChIKey: XOEFAGWMAZEWCP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.39, ALogP 3.5, HBA 5, HBD 0, PSA 56.89, QED 0.51
Compound (SMILES): Cc1ccc(OCc2nnc(NC(=O)OCC(C)C)s2)cc1
InChIKey: XRJDTHWPLJVPLQ-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 321.4, ALogP 3.63, HBA 6, HBD 1, PSA 73.34, QED 0.88
Compound (SMILES): Cn1cnnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1
InChIKey: UIQOGTZRGNMFNP-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 398.47, ALogP 2.71, HBA 8, HBD 1, PSA 102.66, QED 0.55
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2
InChIKey: YIOGSGKJDQQJDL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 500.51, ALogP 3.25, HBA 8, HBD 1, PSA 115.53, QED 0.39
Compound (SMILES): C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCC(C)C3
InChIKey: HGNGTSGNVMTWLY-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 403.6, ALogP 4.83, HBA 7, HBD 0, PSA 47.78, QED 0.35
Compound (SMILES): CC(=O)N1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)c2ccccc21
InChIKey: AHHKXDMBYGANLC-NXVVXOECSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.47, ALogP 2.2, HBA 7, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): Nn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1C1CC1
InChIKey: PFMZMLVQODBXIR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.46, ALogP 3.39, HBA 7, HBD 2, PSA 95.06, QED 0.48
Compound (SMILES): CNC(=O)c1c(NC(=O)c2cc(-c3cc(C)c(C)cc3O)[nH]n2)sc2c1CCCC2
InChIKey: MGDYLMVQQZCOJC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.53, ALogP 3.95, HBA 5, HBD 4, PSA 107.11, QED 0.51
Compound (SMILES): CCOc1ccccc1-n1c(N)c(C(N)=O)sc1=S
InChIKey: UTLQFMWQORADMF-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 295.39, ALogP 2.35, HBA 6, HBD 2, PSA 83.27, QED 0.85
Compound (SMILES): CC(=O)NCC(=O)OCC(=O)Nc1ccc(C(C)=O)cc1
InChIKey: WLWAKHVTQODTJV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.29, ALogP 0.51, HBA 5, HBD 2, PSA 101.57, QED 0.59
Compound (SMILES): CC1(C)CC2=NC3=C(C(=O)c4ccccc43)C(c3ccccc3)C2=C(O)C1
InChIKey: INCVOMVGYBBLFG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.44, ALogP 5.46, HBA 3, HBD 1, PSA 49.66, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccncc2)SC(=S)N1Nc1ccccc1
InChIKey: WPEIBXMRVIDMLJ-RAXLEYEMSA-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 313.41, ALogP 3.31, HBA 5, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): CCCCC(=O)NCc1ccc(Cl)cc1
InChIKey: SAISNJANQMWCOT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.72, ALogP 3.15, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2sccc12
InChIKey: QKYGTYUGSWNCCZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.35, ALogP 3.33, HBA 4, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): COc1ccc(C2/C=C\CN(C(=O)C3CC3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: DXTNEYKWSUJKDR-IHWYPQMZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.47, ALogP 3.71, HBA 3, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): CN(C)C=O.Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NCCc3ccccc3)ccc12
InChIKey: UJDAXNHFYLLVDJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.51
Compound (SMILES): COC(=O)Nc1nnc(-c2ccccc2Cl)s1
InChIKey: CLPZQGXGPKJOMN-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 269.71, ALogP 3.04, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): S=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: NAQKMVHOIMZVNH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.9, ALogP 3.85, HBA 2, HBD 1, PSA 18.51, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)N(CCC(=O)NC1CC1)C(=O)C(C)O2
InChIKey: SJOSFZUKAWVQJN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.35, ALogP 1.78, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): Cc1ccc(OCCn2c(CCCO)nc3ccccc32)cc1
InChIKey: CWQLPGQGUPZTFG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.4, ALogP 3.35, HBA 4, HBD 1, PSA 47.28, QED 0.73
Compound (SMILES): COCCCn1c(C)c(C(C)=O)cc(NC(=O)c2ccccc2)c1=O
InChIKey: ATPBVBYYZUJUGO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.4, ALogP 2.65, HBA 5, HBD 1, PSA 77.4, QED 0.62
Compound (SMILES): CCOC(=O)C1(CCOC)CCN(C(C)CCc2ccc(OC)cc2)CC1
InChIKey: BJVAUATXAUCEDQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 377.52, ALogP 3.7, HBA 5, HBD 0, PSA 48, QED 0.58
Compound (SMILES): Cn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc21
InChIKey: IZHJVWMLZYDCAE-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.85, ALogP 2.15, HBA 7, HBD 1, PSA 97.29, QED 0.52
Compound (SMILES): NC(=O)CSc1nc(C2CC2)nc2sc3c(c12)CCCC3
InChIKey: FWZLSPGCLNXYDX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.46, ALogP 3.02, HBA 5, HBD 1, PSA 68.87, QED 0.69
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCc3ccccc3)c2C(N)=O)C1.Cl
InChIKey: OVLBQIWZJVVOKU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.51, ALogP 3.18, HBA 4, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): CCOc1ccc([N+](=O)[O-])cc1CNC1CCCCCCC1.Cl
InChIKey: XVQUJBGMAOVKHK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 27272 nM (pChEMBL 4.559999942779541)
Descriptors: MW 306.41, ALogP 4.2, HBA 4, HBD 1, PSA 64.4, QED 0.63
Compound (SMILES): COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1
InChIKey: QAPLMEPNTNSNOK-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 347.3, ALogP 1.14, HBA 7, HBD 2, PSA 111.99, QED 0.8
Compound (SMILES): Cc1cccc(CCNC(=O)CCc2c(C)nc3ncnn3c2C)c1
InChIKey: CMGIMJOSSCUNCB-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.43, ALogP 2.34, HBA 5, HBD 1, PSA 72.18, QED 0.75
Compound (SMILES): Nc1nc(-c2sc3nc4c(cc3c2N)CCCC4)nc(N2CCOCC2)n1
InChIKey: BONGLMPHHVQSIR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 383.48, ALogP 2.03, HBA 9, HBD 2, PSA 116.07, QED 0.69
Compound (SMILES): Cc1cc(-c2nnc3sc(-c4ccc(Cl)cc4Cl)nn23)[nH]n1
InChIKey: KRTGAVXTNVIROC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 15426.82 nM (pChEMBL 4.809999942779541)
Descriptors: MW 351.22, ALogP 3.86, HBA 6, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): CSc1ccc(CNc2ccc(Cl)cc2)cc1
InChIKey: MITBQBBTYPDEMW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 263.79, ALogP 4.67, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)(C)c1ccccc1OCC(=O)NCc1ccccc1
InChIKey: DFYJVLRCCLGHIR-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 297.4, ALogP 3.68, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2ccc(C)cc2)cc1OC
InChIKey: JQRDCCUXPVHCGU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 523.66, ALogP 4.49, HBA 6, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): CN1C=C/C(=C/c2ccc3ccccc3[n+]2C)c2ccccc21.[I-]
InChIKey: IOEHCJUIQJJNHF-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 299.4, ALogP 4.17, HBA 1, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(C(=O)NCc3ccc(F)cc3)oc(=O)c3ccccc23)cc1
InChIKey: LINWIPCQVLRCQC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.41, ALogP 4.84, HBA 3, HBD 1, PSA 59.31, QED 0.55
Compound (SMILES): CCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIKey: JJIZGFRMYDAVKA-YRNVUSSQSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 415.53 nM (pChEMBL 6.380000114440918)
Descriptors: MW 267.33, ALogP 3.8, HBA 2, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(Br)o3)c(O)n2)cc1
InChIKey: NZIKYKQQKDLEOC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 536.36, ALogP 3.28, HBA 10, HBD 4, PSA 169.67, QED 0.19
Compound (SMILES): CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIKey: JOLJOMVHPGBAPS-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 300.35, ALogP 3.34, HBA 4, HBD 0, PSA 56.51, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OCC)c2N)cc1
InChIKey: LPLCBNCVKAXFBZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.46, ALogP 2.55, HBA 8, HBD 3, PSA 133.39, QED 0.48
Compound (SMILES): CCCCc1nnc(NC(=O)C=C(C)C)s1
InChIKey: NDPRMAUCTWMQTM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.34, ALogP 2.79, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccccn1
InChIKey: XWDWGHIUUHWGCH-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.44, ALogP 2.34, HBA 6, HBD 1, PSA 63.15, QED 0.73
Compound (SMILES): O=C(CSc1nncc(O)n1)NC1CCCCC1
InChIKey: RKMMLNLXYDOJRX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 268.34, ALogP 1.12, HBA 6, HBD 2, PSA 88, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)cc1
InChIKey: ITCMPPBILOAKCR-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 397.53, ALogP 4.07, HBA 7, HBD 1, PSA 83.6, QED 0.66
Compound (SMILES): C/C=C(\C)CN1CCN(c2ccccc2F)CC1
InChIKey: SYPSJOXDTHZLDU-QLKAYGNNSA-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 248.34, ALogP 2.91, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(OC(F)F)c(Cl)c1
InChIKey: BMQFHNRBXLDKPP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.7, ALogP 4.49, HBA 4, HBD 2, PSA 93.5, QED 0.61
Compound (SMILES): CCOC(=O)C1C(=O)NC(C)C1c1ccccc1
InChIKey: WVWCPWNZJHBXJB-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 247.29, ALogP 1.47, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)NCCC(=O)NCC(c1ccccc1)N(C)C
InChIKey: SICXXMXWVQNCGY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.47, ALogP 2.23, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): CC(C)CCCN1C(=O)NC(=O)/C(=C\c2ccc[nH]2)C1=O
InChIKey: BFMNYGNNGHOTMY-FMIVXFBMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.33, ALogP 1.91, HBA 3, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)c(OC)c3)nc3ccccc23)C1
InChIKey: MAQHNJPNBXBTGZ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3564.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 463.53, ALogP 4.41, HBA 7, HBD 1, PSA 89.99, QED 0.52
Compound (SMILES): CCN(C(=O)CCN1C(=O)S/C(=C\c2ccccc2)C1=O)C1CCS(=O)(=O)C1
InChIKey: TZMQMRDBFVKRMM-VBKFSLOCSA-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 422.53, ALogP 2.15, HBA 6, HBD 0, PSA 91.83, QED 0.65
Compound (SMILES): COc1ccc(-c2[nH]ncc2CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: XDQLOZDWOOQDDU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 366.44, ALogP 3.55, HBA 4, HBD 1, PSA 44.39, QED 0.75
Compound (SMILES): O=C(CCCSc1nnc(SCCCC(=O)c2ccc(F)cc2)s1)c1ccc(F)cc1
InChIKey: JTOPEVWGGXIPMH-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 478.61, ALogP 6.33, HBA 7, HBD 0, PSA 59.92, QED 0.17
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)o2)C2=C(O)CCCC2=N1
InChIKey: VAJZADMBUOAGDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.44, ALogP 5.14, HBA 5, HBD 1, PSA 72.03, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(S)=Nc2cccc(C)c2C)CC1
InChIKey: SYDIJNIPVCIVBT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.45, ALogP 2.99, HBA 3, HBD 1, PSA 45.14, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2)s1
InChIKey: ZIFUKWDVORZEFQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 437.53, ALogP 4.5, HBA 4, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): O=C(COC(=O)CSc1cc(Cl)ccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: NQCMAOGMWDMPOZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.69, ALogP 5.33, HBA 5, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1cccs1
InChIKey: SONDMJHKYPVDNZ-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 317.8, ALogP 3.9, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1ccc(NC2c3ncccc3C(=O)N2Cc2cccs2)cc1C
InChIKey: SWOXFGCZVNYYFQ-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 349.46, ALogP 4.53, HBA 4, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): NNC(=O)c1ccc(COc2ccc3ccccc3c2)cc1
InChIKey: JTTUPOZCHZRWSQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.34, ALogP 3.02, HBA 3, HBD 2, PSA 64.35, QED 0.44
Compound (SMILES): Cc1ccc2occ(C(c3nnnn3Cc3ccccc3)N3CCOCC3)c(=O)c2c1
InChIKey: OSOUQWMWBWMQBK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.47, ALogP 2.56, HBA 8, HBD 0, PSA 86.28, QED 0.49
Compound (SMILES): COc1ccccc1-n1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3
InChIKey: IPBUDDGQGBXFRY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.49, ALogP 2.52, HBA 7, HBD 1, PSA 87.21, QED 0.54
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1nc(-c2ccccc2Cl)oc1C
InChIKey: HRQAXGAOOLJKOG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 7704 nM (pChEMBL 5.110000133514404)
Descriptors: MW 370.79, ALogP 4.69, HBA 6, HBD 0, PSA 70.4, QED 0.49
Compound (SMILES): CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2C1=O
InChIKey: GTFCXDAWZGACJQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.47, ALogP 2.23, HBA 5, HBD 2, PSA 126.64, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(CN3CCCCC3CCN3CCCC3=O)c(C)o2)o1
InChIKey: PGSWOFBBAZVNJI-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 371.48, ALogP 3.92, HBA 5, HBD 0, PSA 62.72, QED 0.77
Compound (SMILES): CCOc1ccc2nc(NC(=O)CN3CCN(c4ccccn4)CC3)sc2c1
InChIKey: UDHIMDSNSOMCIB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.5, ALogP 2.85, HBA 7, HBD 1, PSA 70.59, QED 0.69
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1
InChIKey: DRHDTWCSWNSSOT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.51, ALogP 1.78, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(C2[C@H]3CN(Cc4cccnc4)[C@H](c4ccccc4)C34CC2(c2ccccc2)C4)cc1
InChIKey: UOFOKNBGWSHUMG-VLGSNPHXSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 510.6, ALogP 7.79, HBA 2, HBD 0, PSA 16.13, QED 0.27
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)C1CCC(C(C)(C)C)CC1
InChIKey: FKCRZIGHOPQMSY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.46, ALogP 3.63, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): CC1Cc2ccccc2N1C(=O)c1cnc2sccn2c1=O
InChIKey: FSHBMFPMLNKKDH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.37, ALogP 2.35, HBA 5, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): COC(=O)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIKey: KZQJMFFARWGURV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 277.23, ALogP 2.55, HBA 6, HBD 0, PSA 91.81, QED 0.47
Compound (SMILES): O=C1CCCc2c1cc(-c1ccccc1)n2-c1ccccc1
InChIKey: BYDPATGSGNCVRY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.36, ALogP 4.66, HBA 2, HBD 0, PSA 22, QED 0.67
Compound (SMILES): CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1ccc2ccccc2c1
InChIKey: WZVCVWIYUKEBFF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.87, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CCC(C)NCCOCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIKey: AGLBDXFNTQWCSI-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 330.27, ALogP 3.54, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): CC(OC(=O)c1ccncc1)C(=O)Nc1cccc(Cl)c1
InChIKey: BEJZJHXYWSWAQT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 304.73, ALogP 2.92, HBA 4, HBD 1, PSA 68.29, QED 0.88
Compound (SMILES): CC(C)Nc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: VWFMMIJBICAPSL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.47, ALogP 3.94, HBA 5, HBD 2, PSA 68.01, QED 0.82
Compound (SMILES): CC(=O)N1CCN(CC(c2ccccc2)c2ccccc2)CC1
InChIKey: CMGWTZKWWMXQFC-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 308.43, ALogP 2.98, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Cc1ccccc1
InChIKey: JRIUMZOXWONFNR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.29, ALogP 2.78, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2ncnc3c2cnn3-c2cccc(C)c2)C1
InChIKey: NIYDQEKNKGSFFJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.51, ALogP 3.21, HBA 6, HBD 0, PSA 67.15, QED 0.67
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: FMGVUUCGEOIQPG-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 384.48, ALogP 4.52, HBA 3, HBD 0, PSA 40.62, QED 0.62