lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C=O)ccc1OCc1ccc(Cl)nc1
InChIKey: DEWWGGUJXQNESF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.71, ALogP 3.14, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): CC1CCCC(C2(O)C(=O)Nc3ccccc32)C1=O
InChIKey: MTPZXTRTBTYMHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 259.3, ALogP 1.83, HBA 3, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(=O)OC)cc1
InChIKey: AITUAUVSCWZPOZ-CAOOACKPSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 483.55, ALogP 6.04, HBA 4, HBD 1, PSA 72.47, QED 0.33
Compound (SMILES): O=C(OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1
InChIKey: IRJZPIPAOZMAHP-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 448.27, ALogP 4.39, HBA 5, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): Cc1cc(C)n2nc(S(=O)(=O)N(C)Cc3ccccc3)nc2n1
InChIKey: KPICISXJJTZPBP-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 331.4, ALogP 1.56, HBA 6, HBD 0, PSA 80.46, QED 0.72
Compound (SMILES): COC(=O)CSc1nnc2n(C3CCCCC3)c(=O)c3c4c(sc3n12)CCCC4
InChIKey: SZBWDWOXIHPCJX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 3.75, HBA 9, HBD 0, PSA 78.49, QED 0.46
Compound (SMILES): CC(C)Cc1nc(N)nn1-c1ccccc1
InChIKey: NVODLFYLEXQEFA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.29, ALogP 2.05, HBA 4, HBD 1, PSA 56.73, QED 0.85
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccc(C)cc2)c(=O)c2ccccc21
InChIKey: GLSOGTZTNFUDCW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 528.61, ALogP 3.61, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): N=c1ccn2c(n1)O[C@H]1[C@@H](OP(=O)(O)O)[C@H](CO)O[C@H]12
InChIKey: MHEIPMMGYDKOAW-YDLFOAGRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.18, ALogP -1.51, HBA 8, HBD 4, PSA 147.12, QED 0.49
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)c2ccco2)cc1OC
InChIKey: GUQQDBIXVPXGFE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.71, ALogP 2.98, HBA 5, HBD 1, PSA 77.77, QED 0.88
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)o3)C(=O)NC2=S)cc1
InChIKey: JICNAPHRJVTDHO-GXDHUFHOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.42, ALogP 2.19, HBA 6, HBD 1, PSA 75.02, QED 0.5
Compound (SMILES): COC(=O)C1=CN(c2cccc(C)c2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIKey: LXDKZDGRULJAKZ-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 454.44, ALogP 3.34, HBA 9, HBD 1, PSA 128.44, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2ccccc2)cc1
InChIKey: NLFZDJYUMYGPAA-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 393.45, ALogP 4.21, HBA 5, HBD 0, PSA 56.89, QED 0.42
Compound (SMILES): Cc1cc(=O)n2nc(N3CCC(C(=O)NCCc4ccccc4)CC3)sc2n1
InChIKey: UYFQBDABKWKOEK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.5, ALogP 2.03, HBA 7, HBD 1, PSA 79.6, QED 0.71
Compound (SMILES): CSc1nc(SC)c2c3c(oc2n1)COC(C)(C)C3
InChIKey: WEIHGMCDJZBVQX-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 296.42, ALogP 3.52, HBA 6, HBD 0, PSA 48.15, QED 0.48
Compound (SMILES): COc1ccc(OC)c(NC(=O)CCN2CCN(C)CC2)c1.Cl
InChIKey: IWSILAREQDIXSQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.39, ALogP 1.28, HBA 5, HBD 1, PSA 54.04, QED 0.86
Compound (SMILES): Cc1cccc(-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n3[nH]c(=O)cc3n2)c1
InChIKey: JAJPMRIGJOSFMH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 459.45, ALogP 4.14, HBA 6, HBD 2, PSA 92.15, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1
InChIKey: CNFANTDQHCLMMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.4, ALogP 3.45, HBA 4, HBD 1, PSA 73.91, QED 0.32
Compound (SMILES): Cc1c(C(=O)NCc2ccc3c(c2)cc(C)n3C)cccc1[N+](=O)[O-]
InChIKey: TYCFPEKQINNRSR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 337.38, ALogP 3.63, HBA 4, HBD 1, PSA 77.17, QED 0.58
Compound (SMILES): COc1ccccc1CCN1C(S)=NC(C)(C)CC1(C)O
InChIKey: MCIJTOLJMIEKKJ-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 308.45, ALogP 2.72, HBA 4, HBD 2, PSA 45.06, QED 0.84
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: KEXNDOFUIDXKHY-CYBMUJFWSA-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 356.36, ALogP 2.18, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc21)c1nc(Cl)ccc1Cl
InChIKey: GOTSRIVRDVJTPQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.19, ALogP 3.13, HBA 4, HBD 0, PSA 59.5, QED 0.63
Compound (SMILES): O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)c1cccc2ccccc12
InChIKey: QOXVQGNTXQQXTI-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 402.5, ALogP 2.81, HBA 4, HBD 2, PSA 64.68, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2cc(=O)n(CC)c3ccccc23)cc1
InChIKey: FDSWQUXKSYCHKX-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 410.5, ALogP 3.93, HBA 6, HBD 1, PSA 77.4, QED 0.47
Compound (SMILES): Cc1ncoc1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WJDVWBFBBORASH-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 294.31, ALogP 4.03, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): Cc1ccc(Nc2nnc(SCc3ccccc3)s2)cc1
InChIKey: CXQGNNOJUIDLSO-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 313.45, ALogP 4.88, HBA 5, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: VADSDVGLFDVIMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.38, ALogP 5.35, HBA 1, HBD 0, PSA 23.79, QED 0.64
Compound (SMILES): CCCNC(=O)c1ccc2c(O)c(O)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2c1
InChIKey: NYHCZFJMWOOBIO-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 401.81, ALogP 4.01, HBA 6, HBD 3, PSA 125.59, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
InChIKey: LNHHUUBVHBPJRG-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 462.49, ALogP 3.99, HBA 8, HBD 1, PSA 116.36, QED 0.19
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cccs1
InChIKey: XFHYBOOIIQJTMQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.48, ALogP 2.67, HBA 6, HBD 1, PSA 54.04, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(C)CN2)cc1
InChIKey: IWIJDQWDGWANQG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.37, ALogP -0.27, HBA 6, HBD 3, PSA 102.9, QED 0.71
Compound (SMILES): COc1cccc(-n2c(S)nnc2-c2ccc3[nH]c(C)c(C)c3c2)c1
InChIKey: FZIVRQGIKHRBMR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.45, ALogP 4.33, HBA 5, HBD 2, PSA 55.73, QED 0.54
Compound (SMILES): O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)NCC1CCCO1
InChIKey: WWKROABVCGCHOS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.44, ALogP 1.7, HBA 5, HBD 1, PSA 76.46, QED 0.84
Compound (SMILES): CC1CCc2c(nc3sc4c(c3c2N)CCCC4)C1
InChIKey: NHXKBWDWRQKPLQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.42, ALogP 3.88, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): COc1cc(/C=C/C(=O)NCc2cccnc2)cc(OC)c1OC
InChIKey: JEMBSVKIFFAGBH-VOTSOKGWSA-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 328.37, ALogP 2.44, HBA 5, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): CCOc1ccccc1CNC(=O)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2
InChIKey: QEQXOMFANIYAGM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.94, ALogP 5.26, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): Cc1cc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)no1
InChIKey: ZNNZMMAPRUIHJV-PLNGDYQASA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.14, ALogP 4.1, HBA 4, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1N=Nc1ccc(O)cc1
InChIKey: DWQOTEPNRWVUDA-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 8401 nM (pChEMBL 5.079999923706055)
Descriptors: MW 242.23, ALogP 3.51, HBA 4, HBD 2, PSA 82.25, QED 0.81
Compound (SMILES): COc1cccc(C2C3(C#N)C(N)=NC(OC)(OC)C23C#N)c1
InChIKey: ZUEQFYOKRIGBPA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.33, ALogP 1.13, HBA 7, HBD 1, PSA 113.65, QED 0.83
Compound (SMILES): COCCNC(=O)c1onc(CSc2ccc(C)c(C)c2)c1C(=O)O
InChIKey: IJDPHDWYADQGGB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 364.42, ALogP 2.66, HBA 6, HBD 2, PSA 101.66, QED 0.55
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CC1NC(=O)NC1=O
InChIKey: ZDVQYMOTBLSDCF-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 418.49, ALogP 1.82, HBA 5, HBD 3, PSA 120.75, QED 0.56
Compound (SMILES): O=C(Nc1csc([N+](=O)[O-])c1)Nc1c(Cl)cccc1Cl
InChIKey: AATXXTHMITUAOJ-UHFFFAOYSA-N
Target: Aquaporin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92482
Assay: Inhibition of AQP3 channel in human erythrocyte assessed as inhibition of glycerol permeability
Measurement: IC50 ~ 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 332.17, ALogP 4.61, HBA 4, HBD 2, PSA 84.27, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2NCCC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC1=O
InChIKey: RMCMGWCHBNAJRY-KKUMJFAQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 482.47, ALogP -0.86, HBA 8, HBD 6, PSA 205.79, QED 0.23
Compound (SMILES): CC(=O)N/C(=C\c1ccccc1)C(=O)OCc1cc(C)ccc1C
InChIKey: RGQQXHWUJISZSS-UNOMPAQXSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.39, ALogP 3.52, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)CCl)c1ccc(Cl)cc1
InChIKey: IMWYYSDFZCXBLG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.39, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): Cc1cccc(N2CCN(S(C)(=O)=O)CC2)c1C
InChIKey: PIGROBVLQVBAJG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.38, ALogP 1.39, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1
InChIKey: WHRORVJXAIYEPN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.48, ALogP 3.05, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): COC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1N
InChIKey: PMYCXCFSWDWPLC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.34, ALogP 2.36, HBA 7, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)NCC1CCCO1
InChIKey: GJVDVEFCOBJLJP-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 402.46, ALogP 1.8, HBA 8, HBD 1, PSA 94.82, QED 0.48
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)nc(-c2ccccc2O)n1
InChIKey: XCSNIRGZWNEWHW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.33, ALogP 3.88, HBA 4, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CCO[C@H]1OC(C(=O)NC2CC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1CCCO
InChIKey: JFPVMUMSYIMXOL-QYWGDWMGSA-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 389.45, ALogP 2.44, HBA 6, HBD 2, PSA 86.25, QED 0.71
Compound (SMILES): Cc1ccc(-c2cn3c([n+]2-c2ccccc2)CCC3)cc1.[Br-]
InChIKey: GBKZHCQJQILQRT-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.38, ALogP 3.69, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): CC(=O)c1cccc(-n2c(=O)c3c4c(sc3n(CC(=O)Nc3ccccc3F)c2=O)CN(C(C)=O)CC4)c1
InChIKey: ZVDPTEKESRZQNK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 534.57, ALogP 3.1, HBA 8, HBD 1, PSA 110.48, QED 0.4
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/CC)NCCN2CCOCC2)C1=O
InChIKey: FYVLTRNZFDOQQQ-OUKQBFOZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.39, ALogP -0.16, HBA 6, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccco1
InChIKey: CEUKGIXHGCKZOW-WQLSENKSSA-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 318.13, ALogP 3.39, HBA 4, HBD 0, PSA 51.8, QED 0.63
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIKey: WTQATFVIWJDQPG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.42, ALogP 2.62, HBA 7, HBD 1, PSA 103.17, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)CN(C(=O)C1(C)CC(=O)N=C2C=CC=CN21)C1CCCC1
InChIKey: FJMXOOOTDRKMNF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.5, ALogP 2.15, HBA 4, HBD 1, PSA 82.08, QED 0.8
Compound (SMILES): CC1CCc2c(sc3nnn(Cc4ccccc4)c(=O)c23)C1
InChIKey: XAEUMHBDOPVLAI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.41, ALogP 3.03, HBA 5, HBD 0, PSA 47.78, QED 0.73
Compound (SMILES): Cc1nc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2)sc1C
InChIKey: WPVVRAKBCPJNFO-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 386.52, ALogP 1.81, HBA 5, HBD 2, PSA 74.33, QED 0.76
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O
InChIKey: PLYRYAHDNXANEG-FHZUQPTBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 294.27, ALogP -2.23, HBA 9, HBD 4, PSA 148.41, QED 0.49
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1C1CC1
InChIKey: ZMXANBAKEAOBKK-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 273.36, ALogP 2.67, HBA 5, HBD 0, PSA 47.78, QED 0.62
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccccc21.O=S(=O)([O-])CCO
InChIKey: CHHYBGSJCYSQMS-UHFFFAOYSA-M
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 279.36, ALogP 3.85, HBA 2, HBD 0, PSA 20.26, QED 0.68
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCCC4)cc1
InChIKey: ROGCMDNRMDOOJY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.38, ALogP 4.08, HBA 5, HBD 1, PSA 76.36, QED 0.67
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C1CCCCC1.O=CO
InChIKey: JDYJANJAWGKHDS-DEDHVOOSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.61, ALogP 3.44, HBA 4, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): CCN(CC)C(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1
InChIKey: USBFKELRAAYCKF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.37, ALogP 2.83, HBA 5, HBD 1, PSA 105.69, QED 0.47
Compound (SMILES): Cl.N#CC(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: BKNXHRQKVASQLP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 290.41, ALogP 4.21, HBA 2, HBD 0, PSA 27.03, QED 0.84
Compound (SMILES): COc1cc(OC)c(OC)cc1CNCc1ccc2c(c1)OCO2
InChIKey: MIOHSDYFTPOXGZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.37, ALogP 2.73, HBA 6, HBD 1, PSA 58.18, QED 0.84
Compound (SMILES): CCc1ccc(CSc2nc(-c3ccccc3OC)nc3c2Cc2c(CO)cnc(C)c2O3)cc1
InChIKey: IBBFLGNTKASSBT-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 485.61, ALogP 5.9, HBA 7, HBD 1, PSA 77.36, QED 0.23
Compound (SMILES): CCCCOc1ccc(-c2nnn(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1
InChIKey: KONKCVQLAFOXLP-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 418.5, ALogP 3.36, HBA 6, HBD 2, PSA 97.72, QED 0.38
Compound (SMILES): Cc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)s1
InChIKey: SMDITLRYNUIBJO-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 434.93, ALogP 2.45, HBA 10, HBD 0, PSA 87.6, QED 0.49
Compound (SMILES): Cc1[nH]c2ccccc2c1C1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIKey: KKPBHDWTGMMKQH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.88, ALogP 4.91, HBA 2, HBD 2, PSA 56.33, QED 0.51
Compound (SMILES): Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCC(C(N)=O)CC3)c(=O)c2c1C
InChIKey: GJQDBDUAUVMLIL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.53, ALogP 0.7, HBA 7, HBD 2, PSA 127.39, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: HMQDTKXSVHETEC-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 381.48, ALogP 4.35, HBA 5, HBD 2, PSA 85.08, QED 0.55
Compound (SMILES): CC(=O)c1cccc(NC(S)=NNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIKey: XYXISLWWQTUTBI-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 372.41, ALogP 3.15, HBA 5, HBD 3, PSA 113.7, QED 0.19
Compound (SMILES): Cc1cccc(N=C(S)NCCc2ccccc2)c1C
InChIKey: XLDQBYVUDRXPOO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.43, ALogP 4.05, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Nc1nc(CCl)nc(Nc2ccccc2)n1
InChIKey: ZEXYPLRLARKYLF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.68, ALogP 1.94, HBA 5, HBD 2, PSA 76.72, QED 0.8
Compound (SMILES): Cc1ccccc1-c1cncnc1NCCN1CCOCC1
InChIKey: MVQGZOHGUOCIDG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIKey: ATJPURSWLIMVNB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 338.12, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c(C)cc(=O)oc23)CC1
InChIKey: YGWOCONBCWJGKZ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 1.94, HBA 5, HBD 1, PSA 56.92, QED 0.88
Compound (SMILES): COc1ccc(-c2csc(C3=C(N)N(Cc4ccc(Cl)cc4)CC3=O)n2)cc1OC
InChIKey: COLZYMFYUKUCRH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 441.94, ALogP 4.19, HBA 7, HBD 1, PSA 77.68, QED 0.62
Compound (SMILES): Cc1cccc(C)c1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2
InChIKey: UNPWPVWHRCTUTM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.45, ALogP 2.94, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Oc1nc(SCc2cccc(F)c2)nc2c1CCCC2
InChIKey: ZJZDIWOMBUIYNV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.36, ALogP 3.49, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
InChIKey: HYTQKVNOYQILRC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 5.09, HBA 4, HBD 1, PSA 51.1, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)c1
InChIKey: GLZOFZVNICAUSV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.55, ALogP 3.31, HBA 7, HBD 2, PSA 104.65, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccc(F)cc3c2=O)cc1
InChIKey: RPDHIKWHZOBAKC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.91, ALogP 4.98, HBA 4, HBD 0, PSA 56.14, QED 0.45
Compound (SMILES): Cc1ccccc1Cn1nnc2c1C(=O)c1ccccc1C2=O
InChIKey: KEMMCAFUPKPXPJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO expressed in Escherichia coli incubated for 1 hr measured by fluorescence assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 303.32, ALogP 2.41, HBA 5, HBD 0, PSA 64.85, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=NO2)o1
InChIKey: GXOYKDVHHUNPBT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 420.31, ALogP 4.44, HBA 4, HBD 1, PSA 63.83, QED 0.74
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2C12C(=O)Nc1ccccc12
InChIKey: FCBAZMGDHRJAGU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 355.36, ALogP 2.4, HBA 5, HBD 3, PSA 116.82, QED 0.62
Compound (SMILES): CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2O1
InChIKey: WRBLKZLWSZZXDF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.47, ALogP 2.86, HBA 6, HBD 1, PSA 79.31, QED 0.84
Compound (SMILES): COc1cc(-c2noc(-c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC
InChIKey: PCNCPPOVEIQYNS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.47, ALogP 3.09, HBA 10, HBD 0, PSA 116.23, QED 0.39
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCOCC1
InChIKey: MWUNGFDRCQAZMQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.29, ALogP 1.54, HBA 6, HBD 0, PSA 74.03, QED 0.84
Compound (SMILES): Cc1nn2c(N3CCN(C)CC3)c3c(nc2c1-c1ccccc1)CCCC3
InChIKey: NANCECQCVZNYRK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 361.49, ALogP 3.34, HBA 5, HBD 0, PSA 36.67, QED 0.7
Compound (SMILES): O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCN(c2ccccc2)CC1
InChIKey: OVEJTYRFUUIEPL-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 353.4, ALogP 2.67, HBA 4, HBD 0, PSA 45.14, QED 0.85