lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2nnc(S)n2/N=C/C=C/c2ccco2)c1
InChIKey: SMHCSGLVTMZKIE-JDKJHHCNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.38, ALogP 3.68, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(/C=N/O)nc1
InChIKey: OKVPUPXLGMFODQ-OQLLNIDSSA-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 250.3, ALogP 0.57, HBA 5, HBD 2, PSA 77.82, QED 0.33
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: LSMIXSYAXJNILX-DJKKODMXSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.26, ALogP 4.24, HBA 3, HBD 2, PSA 49.56, QED 0.37
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: CYOHTHYMLPCUEI-SRZZPIQSSA-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 306.37, ALogP 3.04, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N/N=C(C)\C=C\c2ccccc2)c1
InChIKey: JHHBMGQWKHVRKS-VNPOMFIXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.41, ALogP 2.63, HBA 4, HBD 2, PSA 79.79, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1/N=C/c1ccccc1O
InChIKey: KTWPDEOKBSIPDI-KGENOOAVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.36, ALogP 4.4, HBA 3, HBD 2, PSA 61.69, QED 0.7
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1cc[n+]([O-])cc1
InChIKey: USUPRAKYGXUILQ-NTEUORMPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 257.25, ALogP 0.79, HBA 4, HBD 2, PSA 88.63, QED 0.37
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1CCC1=CCCCC1
InChIKey: DDOIMADFVLGKHN-JFLMPSFJSA-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 438.49, ALogP 4.66, HBA 8, HBD 0, PSA 91.1, QED 0.29
Compound (SMILES): COc1ccc2c(c1[N+](=O)[O-])CCC/C2=N/OC(=O)c1ccccc1SC
InChIKey: SLUUYSIBFVQPJA-HKWRFOASSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.43, ALogP 4.22, HBA 7, HBD 0, PSA 91.03, QED 0.33
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-]
InChIKey: OPBUFPQEQSYUAJ-DNTJNYDQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.42, ALogP 3.19, HBA 7, HBD 0, PSA 89.45, QED 0.42
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccc(OC)c1OC
InChIKey: LNFYZPORBKQNED-RELWKKBWSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.46, ALogP 4.47, HBA 6, HBD 1, PSA 77.35, QED 0.73
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: CBXUTJMCUCDJGD-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.32, ALogP 2.9, HBA 6, HBD 2, PSA 109.77, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/OCc1ccccc1
InChIKey: KEMRHLZCDLUALI-XNTDXEJSSA-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 256.26, ALogP 3.15, HBA 4, HBD 0, PSA 64.73, QED 0.47
Compound (SMILES): C/C(=N/NC(=O)Cc1cccc2ccccc12)c1cccs1
InChIKey: MXNIYWMSZUJJOD-UYRXBGFRSA-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 308.41, ALogP 3.98, HBA 3, HBD 1, PSA 41.46, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1O
InChIKey: YTZVAMUCYKFPBM-OMCISZLKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.32, ALogP 0.02, HBA 11, HBD 3, PSA 166.57, QED 0.42
Compound (SMILES): C/C(=N\OCc1cccc(Cl)c1Cl)c1ccc(CC#N)s1
InChIKey: CBIBZRVAHFLFBP-VXLYETTFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.25, ALogP 5.06, HBA 4, HBD 0, PSA 45.38, QED 0.56
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)C1C(=O)c2ccccc2C1=O
InChIKey: GQLYDVMZCINUCC-VXLYETTFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.32, ALogP 2.19, HBA 5, HBD 2, PSA 95.83, QED 0.51
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2F)nc(NCc2ccccc2)n1
InChIKey: SXUUAQGXPIPZIQ-LPYMAVHISA-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 335.39, ALogP 3.98, HBA 5, HBD 2, PSA 62.2, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccccn1
InChIKey: BQDWKRZBBOBZSQ-ZVHZXABRSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.45, ALogP 4.51, HBA 5, HBD 1, PSA 67.24, QED 0.42
Compound (SMILES): CCOc1ccc(/N=C2\C(=O)N(CN3CCOCC3)c3ccccc32)cc1
InChIKey: GAJSJVGYFSQHOX-XDOYNYLZSA-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 365.43, ALogP 2.84, HBA 5, HBD 0, PSA 54.37, QED 0.82
Compound (SMILES): Clc1cccc(/C=N/Nc2nc(Cl)nc3ccccc23)c1
InChIKey: VXASNVTZUAQKMT-GIJQJNRQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.18, ALogP 4.38, HBA 4, HBD 1, PSA 50.17, QED 0.44
Compound (SMILES): Cc1nnc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)n1N.Cl
InChIKey: KFLQWYGJTCGCGB-XIDBHWPPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.2, ALogP 2.77, HBA 7, HBD 2, PSA 94.26, QED 0.42
Compound (SMILES): O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl
InChIKey: MLQFPSXUTRRBMB-UUYOSTAYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.27, ALogP 5.08, HBA 6, HBD 0, PSA 85.04, QED 0.29
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1
InChIKey: UCZVLSGDJLKVBH-XYOKQWHBSA-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 289.25, ALogP 0.39, HBA 8, HBD 1, PSA 128.2, QED 0.48
Compound (SMILES): CC/C(=N\NC(=O)c1c[nH]c2ccccc12)c1cccs1
InChIKey: QXFLQPYCIJYVTD-QGOAFFKASA-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 297.38, ALogP 3.77, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1cccc([N+](=O)[O-])c1O
InChIKey: PKPPLYJNHZTNAX-ZVBGSRNCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.4, ALogP 3.62, HBA 8, HBD 1, PSA 110.62, QED 0.32
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1
InChIKey: MUHBZXWIFFRFDF-PXNMLYILSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.29, ALogP 2.06, HBA 6, HBD 2, PSA 109.77, QED 0.48
Compound (SMILES): Cc1ccc(O)c(/N=C/c2cccs2)c1
InChIKey: NLJMPZLJRDIZQW-MDWZMJQESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.29, ALogP 3.51, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1
InChIKey: OSQZACRYQHMTRU-RGVLZGJSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.37, ALogP 1.03, HBA 5, HBD 2, PSA 86.69, QED 0.61
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1sc2ccccc2c1Cl
InChIKey: XKJLHPRAAXQMQH-GIJQJNRQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.79, ALogP 3.71, HBA 4, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(N/N=C/c3cccnc3)c3ccccc3n2)cc1
InChIKey: CJSCJQGMZQLTQM-OEAKJJBVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.4, ALogP 4.45, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIKey: FIUOGNMGXXVDTP-LPYMAVHISA-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 423.52, ALogP 3.69, HBA 7, HBD 2, PSA 102.37, QED 0.36
Compound (SMILES): C/C(=N\N=C(/N)SC1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)c1cccs1
InChIKey: URBMKPBTNIPICZ-ZVBGSRNCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.37, ALogP 4.16, HBA 6, HBD 1, PSA 88.12, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3ccc(O)cc3O)c2O)cc1
InChIKey: RGNHMBPRIFDVOC-KEBDBYFISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.38, ALogP 2.37, HBA 7, HBD 4, PSA 119.97, QED 0.42
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=S)NCC1CCCO1
InChIKey: MOITUGOJVYSDFE-GIJQJNRQSA-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 353.44, ALogP 1.69, HBA 6, HBD 2, PSA 73.34, QED 0.44
Compound (SMILES): Oc1[nH]nc(-c2ccccc2)c1/C=N/c1ccc(OC(F)(F)F)cc1
InChIKey: GDDHGRVIVDPMRR-UFFVCSGVSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.3, ALogP 4.43, HBA 4, HBD 2, PSA 70.5, QED 0.69
Compound (SMILES): C/C(CCc1ccco1)=N\NC(=O)CNc1cccc2ccccc12
InChIKey: VPXSBXHTBWJANA-PXLXIMEGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.41, ALogP 3.97, HBA 4, HBD 2, PSA 66.63, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccncc1
InChIKey: VKHPKIUTQSUTOE-ZMOGYAJESA-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 463.35, ALogP 4.34, HBA 5, HBD 2, PSA 100.52, QED 0.42
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccccn1
InChIKey: KZRTWLMCNWJAEY-RQZCQDPDSA-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 289.72, ALogP 3.27, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=c1/c(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)sc2n1CCN=2
InChIKey: DBRMYWKPLOTMAY-GDNBJRDFSA-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 389.46, ALogP 0.44, HBA 7, HBD 1, PSA 93.67, QED 0.69
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1C
InChIKey: GTKGZPJSOJALHL-JLHYYAGUSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.49, ALogP 3.22, HBA 8, HBD 1, PSA 101.77, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)N/N=C/C=C/c2ccccc2)cc1
InChIKey: LQKBGSNJYPDOFB-XKKIXLAPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 264.33, ALogP 3.42, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CN(c1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1
InChIKey: ZKRPGAOLRNMQGZ-PXLXIMEGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.47, ALogP 3.18, HBA 6, HBD 1, PSA 121.98, QED 0.34
Compound (SMILES): CNC(=O)C(=O)N/N=C/c1cccnc1
InChIKey: AATXTCGSISPPCL-WUXMJOGZSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 206.21, ALogP -0.72, HBA 4, HBD 2, PSA 83.45, QED 0.38
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1
InChIKey: NHPCSZMMDGJRDL-DHZHZOJOSA-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 382.92, ALogP 3.73, HBA 8, HBD 1, PSA 84.7, QED 0.37
Compound (SMILES): CN(C)/C=N/C(=O)/C(C#N)=C1\CCc2ccccc2N1
InChIKey: MZZQUNCFOIWVPC-BSHSYZMPSA-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 268.32, ALogP 1.94, HBA 3, HBD 1, PSA 68.49, QED 0.39
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(C)c(C)c2)n(C)c1C
InChIKey: IQLLVBHAZRHUHM-ZCXUNETKSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.43, ALogP 2.93, HBA 5, HBD 0, PSA 60.66, QED 0.81
Compound (SMILES): Oc1ccc2ccccc2c1/C=N\C12CN3CCN(CN(C3)C1)C2
InChIKey: QFZSMDVUUHMSJC-UKWGHVSLSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.41, ALogP 1.56, HBA 5, HBD 1, PSA 42.31, QED 0.85
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccc(O)cc1O
InChIKey: HAHSNZUURYLDDR-YIXHJXPBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.24, ALogP -0.25, HBA 9, HBD 3, PSA 155.77, QED 0.39
Compound (SMILES): COc1cc(/C=N/N2CCCCC2)cc([N+](=O)[O-])c1O
InChIKey: IUMKWCIJATYYGU-NTEUORMPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 279.3, ALogP 2.13, HBA 6, HBD 1, PSA 88.2, QED 0.52
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=S)Nc2ccc(C)c(C)c2)cc1
InChIKey: AKNANHFIDAISPZ-RCCKNPSSSA-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 341.48, ALogP 4.22, HBA 3, HBD 2, PSA 45.65, QED 0.49
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2c[nH]c3ccccc23)nnc1-c1ccc(C)cc1
InChIKey: AKOTWBQNIDDLOZ-ZMOGYAJESA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.53, ALogP 4, HBA 6, HBD 2, PSA 87.96, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=N/O)cc2OC)cc1
InChIKey: MFAVAKPAEKHETJ-VCHYOVAHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 2.53, HBA 6, HBD 2, PSA 89.38, QED 0.46
Compound (SMILES): COc1ccc(/C=N/Nc2cc(OC)ncn2)cc1
InChIKey: MRWOAEGGQWCTOI-LZYBPNLTSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.28, ALogP 1.94, HBA 6, HBD 1, PSA 68.63, QED 0.66
Compound (SMILES): O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1c[nH]nc1-c1ccccc1
InChIKey: FASRNFHGLLMUIA-JVWAILMASA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.46, ALogP 4.25, HBA 6, HBD 1, PSA 85.16, QED 0.42
Compound (SMILES): CN(C)c1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)cc1
InChIKey: XCWCEGGPOXKXHJ-RGVLZGJSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.9, ALogP 4.06, HBA 6, HBD 0, PSA 38.35, QED 0.5
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=O)c2ccc(NC(=O)CCC)cc2)C1
InChIKey: GWIFQFZNKYMLLT-FCDQGJHFSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.47, ALogP 4.44, HBA 3, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(NC(=O)C(C)C)c1
InChIKey: ROJPJTWVXDZDMK-FSJBWODESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.29, ALogP 4.74, HBA 3, HBD 2, PSA 70.56, QED 0.57
Compound (SMILES): Cn1c(N/N=C\c2cccc(O)c2)cc(=O)n(C)c1=O
InChIKey: KXXPLBHJQZPSHZ-ZSOIEALJSA-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 274.28, ALogP 0.24, HBA 7, HBD 2, PSA 88.62, QED 0.62
Compound (SMILES): CCCCC1CC(/C(C)=N/NC(N)=O)OC1=O
InChIKey: ULLVAEDJJLRJMU-NTUHNPAUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.29, ALogP 1.15, HBA 4, HBD 2, PSA 93.78, QED 0.43
Compound (SMILES): CC(C)COC(=O)c1cccc2c1-c1ccccc1/C2=N\O
InChIKey: UQSNPQSSKHESRC-HTXNQAPBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 4958 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.34, ALogP 3.71, HBA 4, HBD 1, PSA 58.89, QED 0.46
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=N/NC(=O)CNc1ccccc1F
InChIKey: LOXAKXFPJUGMEY-KIBLKLHPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.3, ALogP 4.25, HBA 5, HBD 2, PSA 71.31, QED 0.43
Compound (SMILES): COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C/C=N\OCc1ccc(Cl)cc1Cl
InChIKey: JTHQKVFFRJNFLO-KALUYTGESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.31, ALogP 4.73, HBA 7, HBD 1, PSA 107.2, QED 0.28
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(O)n2)cc1
InChIKey: YUYXJHYCSQCDNV-GZTJUZNOSA-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 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 299.38, ALogP 2.78, HBA 6, HBD 2, PSA 73.64, QED 0.63
Compound (SMILES): Cc1ccccc1C(=O)O/N=C/c1c(N2CCOCC2)n(C)c2ccccc12
InChIKey: RLVILEVPFWWDKZ-HZHRSRAPSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.44, ALogP 3.51, HBA 6, HBD 0, PSA 56.06, QED 0.4
Compound (SMILES): NC(=O)N/N=C/c1ccc2cccc(OCc3ccccc3)c2n1
InChIKey: GULRWVMNHIEFJS-RGVLZGJSSA-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 320.35, ALogP 2.82, HBA 4, HBD 2, PSA 89.6, QED 0.56
Compound (SMILES): Oc1[nH]nc(C(F)(F)F)c1/C=N/c1ccc(Cl)cc1
InChIKey: GKVMRXYGMNYRSV-FZSIALSZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.64, ALogP 3.54, HBA 3, HBD 2, PSA 61.27, QED 0.83
Compound (SMILES): COc1cccc(/C=N/NC(=O)N/N=C/c2cccc(OC)c2O)c1O
InChIKey: XRKAJPMKOXHUPA-VNIJRHKQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.35, ALogP 1.78, HBA 7, HBD 4, PSA 124.77, QED 0.46
Compound (SMILES): CC(/C=N/NC(=O)c1nn(C)c(C)c1Br)=C\c1ccccc1
InChIKey: DRNNFMJVOAGOKN-SLCIPMMZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.24, ALogP 3.31, HBA 4, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): COc1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1Br
InChIKey: WMULWTVQNPWLPL-RQZCQDPDSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 23390 nM (pChEMBL 4.630000114440918)
Descriptors: MW 349.18, ALogP 3.6, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C2/CCCCC2c2ccccn2)c([N+](=O)[O-])c1
InChIKey: OXWJCYWFEMNOSV-CYVLTUHYSA-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 355.35, ALogP 4.02, HBA 7, HBD 1, PSA 123.56, QED 0.64
Compound (SMILES): COc1cc(/C=N/NC(=O)Cn2nnc3ccccc32)ccc1O
InChIKey: DRZMFVKPWKMHBB-RQZCQDPDSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6590 nM (pChEMBL 5.181000232696533)
Descriptors: MW 325.33, ALogP 1.3, HBA 7, HBD 2, PSA 101.63, QED 0.54
Compound (SMILES): CN(C)c1ccc(/C=N/CC2COc3ccccc3O2)cc1
InChIKey: BBUGRZJWRBZPMS-YBFXNURJSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 4247 nM (pChEMBL 5.369999885559082)
Descriptors: MW 296.37, ALogP 3.01, HBA 4, HBD 0, PSA 34.06, QED 0.81
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)c1O
InChIKey: GPZXJWHMYOFXOC-UDWIEESQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 337.38, ALogP 2.52, HBA 4, HBD 3, PSA 90.79, QED 0.34
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)C(C)(C)C
InChIKey: TUESRXUNLAYQJP-PLRJNAJWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.5, ALogP 2.34, HBA 8, HBD 0, PSA 104.26, QED 0.33
Compound (SMILES): CC(C)CN(/C=N/c1sc2c(c1C#N)CCCCC2)CC(C)C
InChIKey: NEPJPYLPBJZQEA-FYJGNVAPSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 331.53, ALogP 5.16, HBA 3, HBD 0, PSA 39.39, QED 0.41
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)N/N=C/CCc2ccccc2)nnn1-c1nonc1N
InChIKey: WNXZSMFGVSHYOW-FSJBWODESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.52, ALogP 2.2, HBA 10, HBD 2, PSA 140.35, QED 0.32
Compound (SMILES): Cc1nc(C#N)c(N/N=C/c2cccc(Cl)c2)o1
InChIKey: BKMIVZMYNWQCHX-VIZOYTHASA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.68, ALogP 2.95, HBA 5, HBD 1, PSA 74.21, QED 0.68
Compound (SMILES): CC1=NNC(=O)C1CC(=O)N/N=C/C(Br)=C/c1ccccc1
InChIKey: YYVMBDLAXSTWTQ-LVGALYMUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.21, ALogP 2.04, HBA 4, HBD 2, PSA 82.92, QED 0.62
Compound (SMILES): COc1cccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc(N(C)C)cc2)c1
InChIKey: SBBRNOLXXNNKJH-HYARGMPZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.44, ALogP 2.9, HBA 5, HBD 2, PSA 83.03, QED 0.58
Compound (SMILES): COc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1OC
InChIKey: DJDHTRULUUTXOC-FYJGNVAPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.37, ALogP 4.36, HBA 6, HBD 0, PSA 61.26, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCC/C2=N\Nc1nc(C(=O)NN)cs1
InChIKey: IDFQFWCLAOPALJ-XDHOZWIPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.4, ALogP 1.91, HBA 7, HBD 3, PSA 101.63, QED 0.45
Compound (SMILES): O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: CUWVWMPEWXQNBH-GZTJUZNOSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 332.36, ALogP 1.88, HBA 5, HBD 2, PSA 113.7, QED 0.36
Compound (SMILES): CCOc1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: QSRNHJSEZACQMU-GZTJUZNOSA-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 313.31, ALogP 2.76, HBA 5, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1ccoc1C)c1ccccc1O
InChIKey: FYOSVRCALVWUKM-OQLLNIDSSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 258.28, ALogP 2.45, HBA 4, HBD 2, PSA 74.83, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1
InChIKey: GLKFNAUHVYRMSI-BUVRLJJBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.5, ALogP 2.8, HBA 6, HBD 1, PSA 100.43, QED 0.46
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: QXNSOMYTOBHFNR-DJKKODMXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.27, ALogP 4.33, HBA 6, HBD 1, PSA 52.3, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIKey: FELKRIVGYPOGKE-VXLYETTFSA-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 323.4, ALogP 3.26, HBA 3, HBD 3, PSA 85.93, QED 0.51
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)Cn2nccc2C)c1O
InChIKey: CXMFNTWAJPBSSM-VIZOYTHASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.3, ALogP 0.96, HBA 8, HBD 2, PSA 131.88, QED 0.46
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)CCn1nnc2ccccc21
InChIKey: HICHQUGAMVZNPL-XIXYXBKTSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.39, ALogP 2.65, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): COc1ccccc1OCCn1cc(/C=N/NC(=O)c2ccncc2)c2ccccc21
InChIKey: RCAUGRPITBLVGW-WGOQTCKBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 414.47, ALogP 3.89, HBA 6, HBD 1, PSA 77.74, QED 0.35
Compound (SMILES): COc1ccc(/C=N/n2c(=S)n(C)c3ccccc32)cc1OC
InChIKey: ISRFCXKOBAXXCV-WOJGMQOQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.41, ALogP 3.61, HBA 6, HBD 0, PSA 40.68, QED 0.54
Compound (SMILES): Cc1nnc(O)nc1N/N=C/c1cccs1
InChIKey: PPOKXSAWBMOOJF-BJMVGYQFSA-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 235.27, ALogP 1.39, HBA 7, HBD 2, PSA 83.29, QED 0.62
Compound (SMILES): Cn1c2c(c3ccccc31)CC/C2=N\O
InChIKey: ASGHNSYRMFQMFU-JLHYYAGUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 200.24, ALogP 2.3, HBA 3, HBD 1, PSA 37.52, QED 0.51
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccccc4)c3O)cc2)n1
InChIKey: QYHWYOGDVNSSLH-ZVHZXABRSA-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.54, ALogP 3.84, HBA 8, HBD 2, PSA 122.36, QED 0.42
Compound (SMILES): C/C(=N\NC(=O)COc1cc(C)cc(C)c1)c1ccc(N2CCOCC2)cc1
InChIKey: FMWGXWDKCYNOKT-PTGBLXJZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.48, ALogP 3.06, HBA 5, HBD 1, PSA 63.16, QED 0.62
Compound (SMILES): C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=N/NC(N)=O
InChIKey: WXDDRVZXGJFMCR-FYJGNVAPSA-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 384.39, ALogP 2.78, HBA 6, HBD 2, PSA 129.08, QED 0.21