lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCCC1=CCCCC1
InChIKey: PRYQCNCLAMLYFY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.44, ALogP 3.7, HBA 5, HBD 2, PSA 97.64, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl
InChIKey: WJDZZRSELRBXOP-NTEUORMPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.81, ALogP 3.66, HBA 6, HBD 1, PSA 109.4, QED 0.47
Compound (SMILES): CCc1nc(NC2CCCCC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: WZVYKSULRNVZPV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.45, ALogP 4.11, HBA 4, HBD 1, PSA 57.94, QED 0.91
Compound (SMILES): CCCC(C)NC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3
InChIKey: WNZIUUPWGDRSJX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  60100 nM (pChEMBL 4.2210001945495605)
Descriptors: MW 298.43, ALogP 4.21, HBA 1, HBD 2, PSA 44.89, QED 0.87
Compound (SMILES): COc1ccc(C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIKey: KFANEWAMJDVDMP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.41, ALogP 2.85, HBA 5, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): CC1(C)SC(=S)N(NC(=O)Nc2cccc3ccccc23)C1N(O)C(=O)Nc1ccccc1
InChIKey: MPSKQXBLURAEMY-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 481.6, ALogP 5.24, HBA 5, HBD 4, PSA 96.94, QED 0.23
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1
InChIKey: IVJJXOJDKQMWEP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 458.56, ALogP 4.42, HBA 5, HBD 1, PSA 96.69, QED 0.44
Compound (SMILES): COc1cccc(-n2ccnc2SCC(=O)Nc2nccs2)c1
InChIKey: HVRYZJATGODZSW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.44, ALogP 3.07, HBA 7, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1
InChIKey: GIHVMAFRQAUUIB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.39, ALogP 3.58, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)c1nc2ccc(Br)cc2s1.Cl
InChIKey: UGLDVMPXZXZOAG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 593.61, ALogP 5.61, HBA 6, HBD 0, PSA 73.82, QED 0.32
Compound (SMILES): CN(C)C=O.O=C(NCCc1ccccc1)c1oc2ccccc2c1COc1ccccc1
InChIKey: MLCJZCFDVHVCOL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.53
Compound (SMILES): COc1ccc(-c2cc(-c3c(O)c(OC)c4occc4c3OC)[nH]n2)cc1OC
InChIKey: UTTFYVHOQQXZHJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 396.4, ALogP 4.23, HBA 7, HBD 2, PSA 98.97, QED 0.5
Compound (SMILES): O=C(c1ccccc1)C1C(c2cccc([N+](=O)[O-])c2)C2CSCN2[C@@]12C(=O)Nc1ccccc12
InChIKey: NPZOYJXUMHPAFJ-IWIIVMTJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 471.54, ALogP 4.41, HBA 6, HBD 1, PSA 92.55, QED 0.34
Compound (SMILES): COc1ccccc1CN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccncc1
InChIKey: VNNIBWKJUCZLQR-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 429.95, ALogP 3.85, HBA 4, HBD 1, PSA 71.53, QED 0.65
Compound (SMILES): N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccc(Br)cc2)C1(C#N)C#N
InChIKey: AJGNIXQAFVRBAW-PBHICJAKSA-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 379.26, ALogP 4.04, HBA 4, HBD 1, PSA 97.39, QED 0.8
Compound (SMILES): CC(NCCC(c1ccccc1)c1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: IFFMGLUJNHXLSE-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 391.47, ALogP 3.12, HBA 4, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)NCc1ccc3c(c1)OCO3)CCCCC2
InChIKey: MNWUNHJPSPMVME-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.48, ALogP 3.36, HBA 6, HBD 1, PSA 84.24, QED 0.62
Compound (SMILES): CCC(C)c1ccc(NC(S)=NCCn2cc(Cl)cn2)cc1
InChIKey: QNZNHGWSZHJTKF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.89, ALogP 4.45, HBA 3, HBD 2, PSA 42.21, QED 0.46
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)o1)Oc1ccc(Br)cc1
InChIKey: RGHDMLBCXCVRQQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 407.25, ALogP 3.9, HBA 7, HBD 1, PSA 85.45, QED 0.39
Compound (SMILES): Fc1ccccc1CN1CCCN(C(S)=Nc2cccc(Cl)c2)C1
InChIKey: FXJLTTMMLBWKDB-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 363.89, ALogP 4.56, HBA 2, HBD 1, PSA 18.84, QED 0.49
Compound (SMILES): CCCCN1C(=O)C(C2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)NC1=S
InChIKey: BYYAVTYYLLWXRL-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 421.52, ALogP 3.04, HBA 4, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2cc3ccccc3o2)n1
InChIKey: VEUQYPYUXNZXMN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.37, ALogP 3.25, HBA 6, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COCCn1nnnc1C(c1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIKey: NRKGJWMEXHILQG-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 441.59, ALogP 2.9, HBA 10, HBD 0, PSA 72.2, QED 0.44
Compound (SMILES): Cc1c(N)cc(N)cc1C(=O)O
InChIKey: RKBQPUFPJRCJKE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 166.18, ALogP 0.86, HBA 3, HBD 3, PSA 89.34, QED 0.54
Compound (SMILES): O=S(=O)(NNc1ccc(F)cc1F)c1cccc(Cl)c1
InChIKey: FWKAURQKXRNSJZ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 318.73, ALogP 2.92, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1
InChIKey: LLBUIDYEVHXNFM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 343.38, ALogP 2.39, HBA 5, HBD 1, PSA 81.7, QED 0.85
Compound (SMILES): CC(C)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: BOXDTVCRUUKXMP-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 253.37, ALogP 5.09, HBA 2, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): COc1nc(NS(=O)(=O)c2ccc(C)cc2)nc(C)c1Cl
InChIKey: YTABULWPBQYVTR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.79, ALogP 2.56, HBA 5, HBD 1, PSA 81.18, QED 0.93
Compound (SMILES): Cc1ccc(-n2c(S)nnc2Cn2nc(C(F)(F)F)cc2C)cc1
InChIKey: RQZZBHZCLSRMDQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.37, ALogP 3.44, HBA 6, HBD 1, PSA 48.53, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2cc(OC(=O)c3ccccc3)ccc12
InChIKey: JPNMSSAADBXSRO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 280.28, ALogP 3.32, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): C=CCOc1ccc(C2C(C#N)=C(N)N(Nc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIKey: QTWLTIDRJGUISM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.57, ALogP 5.02, HBA 7, HBD 2, PSA 100.61, QED 0.55
Compound (SMILES): COc1ccc(NN=C2C(=O)CC(C)(C)CC2=O)c(OC)c1
InChIKey: GSXYOSZLTHUBLG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 304.35, ALogP 2.43, HBA 6, HBD 1, PSA 76.99, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIKey: RXKONCCSUNTPRJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 6508 nM (pChEMBL 5.190000057220459)
Descriptors: MW 342.38, ALogP 3.33, HBA 6, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc(-c2cccs2)on1
InChIKey: FBMLRODMIDYJRX-UHFFFAOYSA-N
Target: Plectin (SINGLE PROTEIN), Homo sapiens
UniProt: Q15149
Assay: PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1817, AID1826]
Measurement: IC50 = 6305 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.79, ALogP 3.99, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COCCNc1nc2c(sc3nc(C)c4c(c32)CC(C)(C)OC4)c(=O)n1-c1cccc(Cl)c1
InChIKey: XQYBIZZTFNPLTN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.01, ALogP 4.87, HBA 8, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIKey: ZTLVFKXPNBWNLE-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4780 nM (pChEMBL 5.321000099182129)
Descriptors: MW 402.47, ALogP 3.15, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]
InChIKey: VDXVYFWRMGCESE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 505.34, ALogP 2.43, HBA 8, HBD 2, PSA 147.95, QED 0.3
Compound (SMILES): COc1cccc(N2CCN(CC(=O)c3c[nH]c4ccc(OC)cc34)CC2C)c1
InChIKey: FFOGHMHNHUPCKW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.49, ALogP 3.58, HBA 5, HBD 1, PSA 57.8, QED 0.65
Compound (SMILES): COc1ccc(C(CCNCc2ccc(N(C)C)cc2)C(C)C)cc1
InChIKey: XVLBXHWDTSNNHH-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 340.51, ALogP 4.68, HBA 3, HBD 1, PSA 24.5, QED 0.67
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2oc3ccccc3c2n1.Cl
InChIKey: WQBFPKSQFNVVAH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.45, ALogP 3.74, HBA 7, HBD 0, PSA 63.86, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1.[Cl-]
InChIKey: UIGTVENTGQKXHV-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 391.5, ALogP 5.04, HBA 4, HBD 1, PSA 32.04, QED 0.48
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(Br)c(N3CCOCC3)o2)C1=O
InChIKey: HCDWRYSNRVOLKJ-GXDHUFHOSA-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 460.28, ALogP 2.85, HBA 6, HBD 1, PSA 92.09, QED 0.56
Compound (SMILES): O=C1/C(=C/c2ccco2)CCc2ccccc21
InChIKey: PDWWVCVTQZAQFE-ZRDIBKRKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 3.49, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2cccc3nonc23)cc1
InChIKey: YEFBNFHEMZJOFU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 1101.08 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.49, ALogP 3.67, HBA 6, HBD 1, PSA 105.4, QED 0.49
Compound (SMILES): O=C(NCc1ccco1)c1sc2ccccc2c1Cl
InChIKey: UZNLPMJONFGCJH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.76, ALogP 4.08, HBA 3, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): COc1ccc(C)cc1-n1c(N)c(C#N)c(C#N)c1-c1ccc(OC)c(OC)c1OC
InChIKey: JMKDSXFVQSSCRU-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 418.45, ALogP 3.81, HBA 8, HBD 1, PSA 115.45, QED 0.65
Compound (SMILES): O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)Nc1nnc(-c2ccccc2)o1
InChIKey: CFKJLFIEBHBVKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.41, ALogP 4.32, HBA 7, HBD 1, PSA 103.55, QED 0.45
Compound (SMILES): O=C(/C(=C/Nc1ccc(F)cc1)C(=O)C(F)(F)F)c1ccco1
InChIKey: LSZMSHIVQKZJPT-FLIBITNWSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 > 687 nM (pChEMBL 6.163000106811523)
Descriptors: MW 327.23, ALogP 3.73, HBA 4, HBD 1, PSA 59.31, QED 0.3
Compound (SMILES): CCOc1ccccc1CNC(=O)Nc1cccs1
InChIKey: GGRKNAVHMVVVKD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 276.36, ALogP 3.47, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): Cc1n[nH]c2c1C(c1c[nH]c3ccccc13)C(C#N)=C(N)O2
InChIKey: CNFUFPBSUICSDC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose response counterscreen for dual activators of procaspase-3 and procaspase-7: Absorbance-based biochemical high throughput screening assay to identify activators of procaspase-3. (Class of assay: confirmatory) 
Measurement: EC50 = 23131 nM (pChEMBL 4.639999866485596)
Descriptors: MW 291.31, ALogP 2.42, HBA 4, HBD 3, PSA 103.51, QED 0.64
Compound (SMILES): CCCC(=O)C1=C(Nc2ccccc2OC)CC(C)(C)CC1=O
InChIKey: AZYWSVBRZKWCMK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.41, ALogP 4.12, HBA 4, HBD 1, PSA 55.4, QED 0.8
Compound (SMILES): Cc1nc(N2CCC(C)CC2)c2nnn(Cc3ccccc3)c2n1
InChIKey: MOPMAFSIMNFLMA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.42, ALogP 2.81, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): Cc1ccc(Sc2ncccc2COC(=O)Nc2ccccc2)cc1
InChIKey: PSPQRICALTVYAW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.44, ALogP 5.29, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CCc1ccc(CSc2nccn2-c2ccccc2)cc1
InChIKey: IUNURSMEOCMLOG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.42, ALogP 4.73, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cnn2cccnc12
InChIKey: GBHYUTNSBXHCPK-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.26, ALogP 1.71, HBA 6, HBD 1, PSA 77.75, QED 0.77
Compound (SMILES): CCn1c(O)nnc1Sc1nc(C)nc2scc(-c3cccs3)c12
InChIKey: KDEMIOZWVOAGJT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.5, ALogP 4.2, HBA 9, HBD 1, PSA 76.72, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)c1
InChIKey: QKCFJGVKGWATGR-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 461.32, ALogP 5.27, HBA 4, HBD 2, PSA 83.98, QED 0.43
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)C1CCCCC1
InChIKey: KSNJKWDFGMLPBJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.28, ALogP 2.85, HBA 5, HBD 1, PSA 81.16, QED 0.92
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4scc(C)n4c3=O)cc2)nc(C)n1
InChIKey: LPNTYCPRQUPMQF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.54, ALogP 2.52, HBA 9, HBD 2, PSA 135.42, QED 0.46
Compound (SMILES): Cc1cc(C(=O)CS(=O)(=O)c2ccc(F)cc2)cc(C)c1OC(=O)N(C)C
InChIKey: SQELVLVGSZGXAX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 393.44, ALogP 3.16, HBA 5, HBD 0, PSA 80.75, QED 0.58
Compound (SMILES): O=C1c2n[nH]c(-c3ccccc3O)c2C(c2ccc(F)cc2)N1Cc1ccco1
InChIKey: ZFHOAABWSJRMCN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.39, ALogP 4.26, HBA 4, HBD 2, PSA 82.36, QED 0.55
Compound (SMILES): COc1ccc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIKey: TUTFKQIOTHPXAR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.39, ALogP 3.87, HBA 7, HBD 0, PSA 91.29, QED 0.36
Compound (SMILES): Oc1ccc(C2Nc3cccc4cccc(c34)N2)c(O)c1
InChIKey: CDBGSWUVVRUXQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 3.79, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): CCOc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIKey: IZYNEXPVYDPHQF-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 338.45, ALogP 3.66, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C(Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1
InChIKey: IUVBBDKATUUSGF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.33, ALogP 3.04, HBA 5, HBD 1, PSA 77.13, QED 0.63
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: XDHHRRFTXFMYLX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 478.55, ALogP 2.32, HBA 7, HBD 1, PSA 96.87, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(C)o3)C2=O)c1
InChIKey: QRQQRMCYDJTOMZ-OQLLNIDSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.35, ALogP 2.43, HBA 4, HBD 2, PSA 91.65, QED 0.66
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccncc1)C(C#N)=C(N)O2
InChIKey: ZAWHBVFQCAKSTI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.32, ALogP 1.98, HBA 5, HBD 2, PSA 100.61, QED 0.9
Compound (SMILES): Oc1nc(Cc2ccccn2)nc2scc(-c3ccccc3Cl)c12
InChIKey: OCTKITMFDWMOJU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.83, ALogP 4.7, HBA 5, HBD 1, PSA 58.9, QED 0.58
Compound (SMILES): CCC(C)(C(=O)NC1CCCC1)N(CC1CCCO1)C(=O)c1ccc2c(c1)OCO2
InChIKey: MEEKJTGSRXDPEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 416.52, ALogP 3.26, HBA 5, HBD 1, PSA 77.1, QED 0.74
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccn4)CC3)cc(C)nc21
InChIKey: POVWPGAHRHMSRI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.46, ALogP 2.92, HBA 7, HBD 0, PSA 62.45, QED 0.54
Compound (SMILES): Nc1ccc2nc3c(=O)n(C4CCCCC4)c(=O)[nH]c3nc2c1
InChIKey: LNFOKLWJIJKLKY-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.35, ALogP 1.72, HBA 6, HBD 2, PSA 106.66, QED 0.53
Compound (SMILES): CCCCCCC1CC(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1
InChIKey: DHFWVGQJAFQZFG-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 348.4, ALogP 3.83, HBA 5, HBD 1, PSA 98.54, QED 0.32
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)COc3cccnc3[N+](=O)[O-])c2C)cc1
InChIKey: CCHYDEOHCJSSKW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.39, ALogP 3.97, HBA 6, HBD 0, PSA 87.26, QED 0.37
Compound (SMILES): Cc1cc(C)n2cc(CSc3nc4cc(Cl)ccc4o3)nc2n1
InChIKey: JURSTRIOGZWMTL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.83, ALogP 4.43, HBA 6, HBD 0, PSA 56.22, QED 0.51
Compound (SMILES): COc1ccc2nc(O)c(CNc3cc(C)ccc3C)cc2c1
InChIKey: RUBMXZKGYONRSP-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.38, ALogP 4.18, HBA 4, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1
InChIKey: DAMDQEJEZBNBET-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.48, ALogP 2.89, HBA 7, HBD 2, PSA 105.39, QED 0.4
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O)c1cccs1
InChIKey: RVRBPFFTBVKWAD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.31, ALogP 2.08, HBA 5, HBD 2, PSA 91.65, QED 0.8
Compound (SMILES): CCn1ccnc1CN(C)Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1
InChIKey: JKBNVHANVPUPKE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 399.54, ALogP 5, HBA 5, HBD 0, PSA 38.88, QED 0.44
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ncccn2)CC1
InChIKey: NBKXNQXSPSYIFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.51, ALogP 1.71, HBA 9, HBD 1, PSA 105.58, QED 0.58
Compound (SMILES): CCNc1nc(NC(C)C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1
InChIKey: IZEPKWIQFLJWDU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.31, ALogP 3.8, HBA 8, HBD 2, PSA 98.99, QED 0.48
Compound (SMILES): Oc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1
InChIKey: HGITVHMCPFGLLQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.28, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccccc1F)c1ccc2c(c1)OCCO2
InChIKey: OCAPOSCPMFRKID-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  7817 nM (pChEMBL 5.10699987411499)
Descriptors: MW 446.43, ALogP 3.77, HBA 6, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\c1cc(C)n(-c2ccccc2C)c1C
InChIKey: RCMRMZPTBHCHIQ-BOPFTXTBSA-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 350.42, ALogP 3.36, HBA 4, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1cccc(F)c1
InChIKey: NQLNECHOMGNZQV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.31, ALogP 3.32, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCCCOC(=O)Cn1c(-c2ccccc2)nc2ccccc2c1=O
InChIKey: HPHKCILYDJXWKE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.39, ALogP 3.41, HBA 5, HBD 0, PSA 61.19, QED 0.51
Compound (SMILES): COCCn1c(SCc2nc3ccccc3s2)nc2ccccc21
InChIKey: LSWZAQXATQQUJS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.49, ALogP 4.58, HBA 6, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): COc1ccc(C2c3sc(O)nc3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1
InChIKey: MSTJOPBPZBIPGP-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 424.5, ALogP 3.65, HBA 7, HBD 1, PSA 79.73, QED 0.65
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: DQKXQKDNAJLVID-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 458.9, ALogP 3.24, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): Cc1c(N=C2C=C(Br)C(=O)C(Br)=C2)c(=O)n(-c2ccccc2)n1C
InChIKey: LPJOHGLVGBBLNU-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 451.12, ALogP 3.7, HBA 5, HBD 0, PSA 56.36, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccccc5C)CC4)nnc(C)c3c2C)cc1
InChIKey: IHNMINOHGAOVFN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.61, ALogP 4.58, HBA 6, HBD 1, PSA 75.94, QED 0.46
Compound (SMILES): CC(=O)CC(c1ccccc1)C1(Cl)C(=O)c2ccccc2C1=O
InChIKey: OWRBRNJMOKYORB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.78, ALogP 3.81, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4ccccc4)c3)cc2s1
InChIKey: MATTULYPHMHDCH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.99, ALogP 5.34, HBA 5, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): COc1ccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)cc1
InChIKey: VSZFERWSTRPZMI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.48, ALogP 4.36, HBA 10, HBD 1, PSA 108.64, QED 0.33