lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cn1nc(Cc2ccccc2)c2ccccc2c1=O
InChIKey: NRKXYXVCYASMBK-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.36, ALogP 2.55, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): COc1cc2nc(-c3ccc(C)cc3)cc(O)c2cc1OC
InChIKey: INWURRRRHLFJFV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 295.34, ALogP 3.93, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1
InChIKey: MOMUBXZLXXYZRJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.61, ALogP 4.89, HBA 8, HBD 1, PSA 70.04, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)CC(C)N2CCCC2)cc1
InChIKey: VJAVIGCLFFDMRS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.35, ALogP 2.81, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(Cc1sc(-c2ccccc2)nc1-c1ccccc1)Nc1ccccc1
InChIKey: LDSMGHJQUBGQDN-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 370.48, ALogP 5.66, HBA 3, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccc(OC)cc3s2)cc1
InChIKey: FESSLFCHRGAANQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.37, ALogP 3.57, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc4c(c3)OCCO4)c2=O)cc1
InChIKey: QAYPELBYXGXIQY-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 395.37, ALogP 1.56, HBA 7, HBD 2, PSA 111.65, QED 0.69
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1Cc1ccco1
InChIKey: NZDDWKJGYHDQBP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.23, ALogP 1.33, HBA 4, HBD 1, PSA 68, QED 0.74
Compound (SMILES): Br.CCn1c(O)c(N=NC2=NC(=O)CS2)c2ccccc21
InChIKey: XJNMYGKCBMQDSK-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 288.33, ALogP 3.08, HBA 6, HBD 1, PSA 79.31, QED 0.86
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIKey: PJVNLYMGSBPZMJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.41, ALogP 2.52, HBA 5, HBD 1, PSA 73.86, QED 0.9
Compound (SMILES): CCC(C)N=C(S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LAFUQJYWUTXWFY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.56, ALogP 4.48, HBA 2, HBD 1, PSA 18.84, QED 0.48
Compound (SMILES): Nc1c(C(=O)C2CC2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12
InChIKey: STWRWONGYZOBDH-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  2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.38, ALogP 5.16, HBA 4, HBD 1, PSA 55.98, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)ccc1F
InChIKey: LHPJNHRZXQJJRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.29, ALogP 3.78, HBA 3, HBD 2, PSA 88.03, QED 0.57
Compound (SMILES): CCn1c(=O)c2cc(C(=O)Nc3cc(C)on3)sc2c2ccccc21
InChIKey: KFIDUENNDAHGRA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 353.4, ALogP 3.78, HBA 6, HBD 1, PSA 77.13, QED 0.61
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)cc2)cc1OC
InChIKey: CTTNARFRMBYYMU-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 385.49, ALogP 3.43, HBA 5, HBD 2, PSA 62.83, QED 0.77
Compound (SMILES): CCN(CC)c1nc(OCCNC(=O)Nc2ccccc2)nc(N(CC)CC)n1
InChIKey: POBNJXJCWCQEQF-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 401.52, ALogP 2.76, HBA 7, HBD 2, PSA 95.51, QED 0.56
Compound (SMILES): O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1
InChIKey: UORJLHZRDSWHPM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.79, ALogP 4.87, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(C(S)=NC3CCCCC3)CC2)cc1
InChIKey: IAFFAWSDWUDDKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.47, ALogP 3.34, HBA 4, HBD 1, PSA 61.98, QED 0.3
Compound (SMILES): CCSc1nnc(NC(=O)/C=C/c2ccco2)s1
InChIKey: CTODNEXPZWOWTR-AATRIKPKSA-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 281.36, ALogP 2.9, HBA 6, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)N(C)c3ccccc3C)n2)cc1
InChIKey: BWEJATBNXNLABY-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  4560 nM (pChEMBL 5.341000080108643)
Descriptors: MW 335.41, ALogP 3.95, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): CC1CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC(C)O1
InChIKey: MASGTMDSYIXUQB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.41, ALogP 2.16, HBA 6, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): O=C1N/C(=C/c2ccsc2)C(=O)N1c1ccccc1
InChIKey: RDFXCMOFAWXGGE-XYOKQWHBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.31, ALogP 2.85, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: XZASIKUWFINJQC-FPYGCLRLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.36, ALogP 4.36, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): Cc1ccc(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccco3)n2)cc1.Cl
InChIKey: RSCGHUUJNVYGBX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.53, ALogP 4.08, HBA 6, HBD 0, PSA 58.81, QED 0.59
Compound (SMILES): CN1/C(=C\C(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)C(C)(C)c2ccccc21
InChIKey: KOPBVWIWRPPULJ-IWIPYMOSSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.52, ALogP 3.99, HBA 5, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1[N+](=O)[O-]
InChIKey: UFBIFLLBASDUOK-CSKARUKUSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.35, ALogP 3.55, HBA 6, HBD 1, PSA 107.49, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(N=Nc2nc[nH]n2)cc1
InChIKey: KTKFBJWQVDOLMK-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 244.3, ALogP 3.07, HBA 5, HBD 1, PSA 69.53, QED 0.82
Compound (SMILES): O=C(Oc1ccc2ccc(O)cc2c1)c1ccccc1Cl
InChIKey: YWBUUQYSMOATJV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.73, ALogP 4.42, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): Cc1cc(Cl)n2c(nc3ccccc32)c1C#N
InChIKey: AKFXQYMORAUSBD-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 241.68, ALogP 3.32, HBA 3, HBD 0, PSA 41.09, QED 0.57
Compound (SMILES): Cc1nc2ccccn2c1C(=O)/C=C/c1ccc(F)cc1
InChIKey: GNTBQNBMTWWOJI-JXMROGBWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 280.3, ALogP 3.68, HBA 3, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): COC(=O)c1c[nH]nc1N=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: DDCFFLWLRNIQJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.21, ALogP 3.53, HBA 4, HBD 3, PSA 79.37, QED 0.34
Compound (SMILES): O=C(Sc1nnc(-c2ccccc2)o1)N1c2ccccc2Sc2ccccc21
InChIKey: HKFPTRKINQBLJC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.49, ALogP 6.25, HBA 6, HBD 0, PSA 59.23, QED 0.37
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: LRPQQHSOGRJWMW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.36, ALogP 3.56, HBA 6, HBD 2, PSA 85.89, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])o1
InChIKey: FYZKTBZTLDBJBM-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.74, ALogP 2.99, HBA 5, HBD 2, PSA 97.41, QED 0.48
Compound (SMILES): CCc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)c(Br)c1
InChIKey: BQPMLHXCURMBEC-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1121 nM (pChEMBL 5.949999809265137)
Descriptors: MW 400.3, ALogP 1.82, HBA 4, HBD 3, PSA 79.46, QED 0.52
Compound (SMILES): CC(C)c1nc2sc3c(NCc4ccco4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: RDZVDYHMGQHKIG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.53, ALogP 5.42, HBA 7, HBD 1, PSA 73.07, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(CSC(=N)N)cc1.Cl
InChIKey: JUGBYDOJZHEPEC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.33, ALogP 2.6, HBA 3, HBD 2, PSA 59.1, QED 0.61
Compound (SMILES): Clc1ccc(OCCCc2nc(-c3cccnc3)no2)c(Cl)c1
InChIKey: PASDQYKMAPXPBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.21, ALogP 4.45, HBA 5, HBD 0, PSA 61.04, QED 0.61
Compound (SMILES): CCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12
InChIKey: GPGWGTNBTXZUPV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.8, ALogP 3.7, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): Cc1cc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c(C)n1Cc1ccco1
InChIKey: HKTYKQWIXJSDQM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.48, ALogP 4.99, HBA 6, HBD 1, PSA 83.85, QED 0.51
Compound (SMILES): CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)s1
InChIKey: OGJPBZDWAHFEKI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.57, ALogP 3.25, HBA 11, HBD 1, PSA 124.78, QED 0.3
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIKey: SFKHIJWJOABWLL-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 452.41, ALogP 3.98, HBA 8, HBD 0, PSA 98.51, QED 0.35
Compound (SMILES): Cc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)o1
InChIKey: JGUPYXWCTXLBAR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 408.45, ALogP 2.96, HBA 6, HBD 0, PSA 76.13, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: PFVGYWYNTOJVBP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.46, ALogP 2.61, HBA 6, HBD 3, PSA 105.49, QED 0.45
Compound (SMILES): Cc1ccc(SCC(=O)N(Cc2nc(-c3ccccc3)no2)C(C)C)cc1
InChIKey: PORPYAAMEPOKLN-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 381.5, ALogP 4.57, HBA 5, HBD 0, PSA 59.23, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: UTNHAGIXKPKQKH-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 269.3, ALogP 3.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): c1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccco2)cc1
InChIKey: CAHGAIITDRJNTB-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 326.36, ALogP 4.29, HBA 5, HBD 0, PSA 56.74, QED 0.5
Compound (SMILES): CCOC(=O)C1CCCCN1Cc1ccc(F)c(Br)c1
InChIKey: IOLOSEYDGIUBQL-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 344.22, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc2ccccc2c1
InChIKey: BALXJDJQPBFOIX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.43, ALogP 3.75, HBA 4, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COc1ccc2c(C)cc(N3CCN(c4ccc(F)cc4)CC3)nc2c1
InChIKey: CKMYOVXRWBUCBE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.43, ALogP 4.02, HBA 4, HBD 0, PSA 28.6, QED 0.71
Compound (SMILES): Cc1ccccc1-c1coc2cc(O)ccc2c1=O
InChIKey: MUPIRJGMCPUAQL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12
InChIKey: XOEPHPISEVENKE-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 339.25, ALogP 3.34, HBA 5, HBD 0, PSA 56.49, QED 0.53
Compound (SMILES): CCn1c(C)c(C)c2cc(C(=O)Nc3cccc(Cl)c3)ccc21
InChIKey: YEBJORXVFXPHMI-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 326.83, ALogP 5.18, HBA 2, HBD 1, PSA 34.03, QED 0.71
Compound (SMILES): CC(O)CNc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCCC3
InChIKey: KKCWXBSCIHRVEC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.48, ALogP 3.16, HBA 7, HBD 2, PSA 80.29, QED 0.67
Compound (SMILES): Cc1ccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: NEBWPDMSEQCVBW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.54, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.63
Compound (SMILES): Cn1c(/C=C/N(Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIKey: BOFXWBOYTDFXGI-BUHFOSPRSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  2975.03 nM (pChEMBL 5.5269999504089355)
Descriptors: MW 392.42, ALogP 2.67, HBA 7, HBD 0, PSA 90.38, QED 0.48
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nc3ccc(Br)cc3s2)sc2c(O)cc(O)nc12
InChIKey: HOCWESIGOJJCOY-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 493.39, ALogP 4.68, HBA 9, HBD 3, PSA 119.13, QED 0.35
Compound (SMILES): COc1cccc(CNn2c(-c3cccc(C)c3)nc3ccccc3c2=O)c1O
InChIKey: QFWWHKPAAVZBEL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.44, ALogP 3.83, HBA 6, HBD 2, PSA 76.38, QED 0.54
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NN)ncnc4c23)CS1
InChIKey: WXEPKFGEKUTNBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.55, ALogP 2.93, HBA 9, HBD 2, PSA 89.19, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C)o3)nc(N)c2C#N)cc1
InChIKey: PEOVDQIFWZWPCZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.34, ALogP 4.08, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: QKJBNXQNGGHPGN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 493.5, ALogP 3.54, HBA 8, HBD 5, PSA 170.61, QED 0.24
Compound (SMILES): S=C(c1ccc(Cl)cc1)N1CCOCC1
InChIKey: QQAQCKDPIMFFLI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.74, ALogP 2.35, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Oc1cc(N=Nc2ccc(Cl)cc2)nc(O)n1
InChIKey: VTVWKVYGAZNCRN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 250.65, ALogP 2.96, HBA 6, HBD 2, PSA 90.96, QED 0.8
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OC)c(O)c2ccccc21
InChIKey: GFTZYUVPBWKXMB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.4, ALogP 3.16, HBA 6, HBD 2, PSA 97.63, QED 0.66
Compound (SMILES): COC(=O)C(NNc1ccccc1)(NC(=O)c1ccccc1F)C(F)(F)F
InChIKey: SSHFNERZRVBJNX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.32, ALogP 2.6, HBA 5, HBD 3, PSA 79.46, QED 0.31
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCc1ccccc1
InChIKey: PNDBNEFDDWKYDD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.53, ALogP 4.04, HBA 6, HBD 1, PSA 89.25, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NCC3CCCO3)o2)cc1
InChIKey: XWRDDAQTTPSIMU-SFQUDFHCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.43, ALogP 3.33, HBA 6, HBD 1, PSA 101.56, QED 0.44
Compound (SMILES): C#CC(C)(C)NC(=O)c1ccc(-c2ccccc2F)cc1
InChIKey: KYEMOYLSRWFQBI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.33, ALogP 3.63, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NCc1ccco1
InChIKey: CMIOUKVJKJQSBR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.36, ALogP 3.4, HBA 7, HBD 1, PSA 90.66, QED 0.68
Compound (SMILES): CN(CCc1ccccn1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: LSMARVXLIZYPIP-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 343.81, ALogP 2.54, HBA 4, HBD 0, PSA 53.51, QED 0.78
Compound (SMILES): Cc1ccc2nc3ccc(N4CCCC4)nn3c(=O)c2c1
InChIKey: HAPVMTUGLDBQDX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.33, ALogP 2.15, HBA 5, HBD 0, PSA 50.5, QED 0.64
Compound (SMILES): CCc1ccc(CCC(=O)Nc2sc3c(c2C#N)CCCC3)o1
InChIKey: AGTWSHZONMYYPJ-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 328.44, ALogP 4.23, HBA 4, HBD 1, PSA 66.03, QED 0.89
Compound (SMILES): COC(=O)c1cn(NC(=O)/C=C/c2cc(OC)ccc2OC)c(=O)c2ccccc12
InChIKey: SQMOPMUCEHWQAL-DHZHZOJOSA-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 408.41, ALogP 2.59, HBA 7, HBD 1, PSA 95.86, QED 0.5
Compound (SMILES): COc1cc2nc(C3CCC3)n(NC(=O)COc3ccccc3)c(=O)c2cc1OC
InChIKey: DRXGFGKJIBHBHW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.44, ALogP 2.83, HBA 7, HBD 1, PSA 91.68, QED 0.65
Compound (SMILES): CCOC(=O)Cc1c(Sc2ccccc2)c2ccccc2n1C
InChIKey: HJUQEHMVHMIPBW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.43, ALogP 4.44, HBA 4, HBD 0, PSA 31.23, QED 0.65
Compound (SMILES): CC(=O)NCCOc1ccc(C(=O)O)cc1
InChIKey: RARYSZHXJOYKDU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.23, ALogP 0.9, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SCC)SC2=O)c1[N+](=O)[O-]
InChIKey: TXBQYUBGQCWFSY-FLIBITNWSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.45, ALogP 3.64, HBA 9, HBD 0, PSA 108.1, QED 0.24
Compound (SMILES): O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCCCC3)ccc1-2)N1CCCCC1
InChIKey: XYZXEEIUKQGUHB-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  12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 489.62, ALogP 3.24, HBA 6, HBD 1, PSA 107.35, QED 0.45
Compound (SMILES): Cc1ncsc1C(=O)Nc1nc2c(s1)CCCC2
InChIKey: XAFUDWOTERGSKN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.39, ALogP 3.04, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)s1
InChIKey: DABFRTXQVAEIHW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.34, ALogP 3.97, HBA 5, HBD 1, PSA 82.05, QED 0.59
Compound (SMILES): Cc1ccc(-[n+]2c(-c3cccs3)cn3c2CCc2ccccc2-3)cc1C.[Br-]
InChIKey: UHKIRCCTXJYLSP-UHFFFAOYSA-M
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29905 nM (pChEMBL 4.52400016784668)
Descriptors: MW 357.5, ALogP 5.2, HBA 2, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
InChIKey: QZLXLJOCFGSAEV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.38, ALogP 3.65, HBA 5, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): Cc1c(N/C=C2/C(=O)N(Cc3ccco3)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: SPUYWBRASNCZCJ-PXLXIMEGSA-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 454.49, ALogP 3.71, HBA 7, HBD 1, PSA 89.48, QED 0.37
Compound (SMILES): CCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: GFODDHNUTNUCDX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.96, ALogP 6.1, HBA 6, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1
InChIKey: RQZMTAMWNVURKO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.88, ALogP 2.86, HBA 7, HBD 1, PSA 105.4, QED 0.62
Compound (SMILES): COc1ccc(N2/C(=C/C(C)=O)NC(=O)c3c(C)cc(C)nc32)cc1
InChIKey: FVXZQZYCRIPCMH-MHWRWJLKSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.38, ALogP 3.02, HBA 5, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2coc3cc(OC)ccc23)cc(C(=O)OC)c1
InChIKey: DFOLYEZUIUMRRC-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 397.38, ALogP 3.2, HBA 7, HBD 1, PSA 104.07, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-]
InChIKey: WCIGAQFHVTWTCR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 434.48, ALogP 4.28, HBA 5, HBD 3, PSA 113.37, QED 0.31
Compound (SMILES): CC1CCC(C(C)C)C(OC(=O)COC(=O)c2cc(O)ccc2N)C1
InChIKey: WDRPKXRCIPXKPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.14, HBA 6, HBD 2, PSA 98.85, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c[nH]nc3c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: IGYFOGAWVHNAOI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.49, ALogP 3.3, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(C)n3)c2)CC1
InChIKey: MVKRXYDDMAUKSQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.52, ALogP 3.08, HBA 6, HBD 0, PSA 76.57, QED 0.73
Compound (SMILES): Cn1nnc2cc(NC(=O)NCc3ccc4c(c3)OCO4)ccc21
InChIKey: WDDZWWPVZTYNRQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.33, ALogP 2.02, HBA 6, HBD 2, PSA 90.3, QED 0.77
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: XHMOYVSRRNPJOA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.42, ALogP 3.94, HBA 5, HBD 1, PSA 56.15, QED 0.69