lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H]([C@H](C)CC)N(CCCC2CCCC2)C1=N
InChIKey: DDENXCKSMYUDOW-PNGGRJFUSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 8521 nM (pChEMBL 5.070000171661377)
Descriptors: MW 577.91, ALogP 5.8, HBA 5, HBD 2, PSA 75.19, QED 0.28
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S1
InChIKey: DGYYINVGTDMUNP-UITAMQMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 278.29, ALogP 1.08, HBA 5, HBD 2, PSA 101.98, QED 0.8
Compound (SMILES): COc1ccc(CCN2C(=O)C=CC2=O)cc1OC
InChIKey: VTEURHGUCFTVGM-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 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 261.28, ALogP 1.17, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1NC(=S)SC1=Cc1cc(Br)ccc1O
InChIKey: ARKQCBSGSQCIEZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  14700 nM (pChEMBL 4.833000183105469)
Descriptors: MW 316.2, ALogP 2.64, HBA 4, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: KAERBVZTGPZZHW-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 277.71, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1
InChIKey: CWZFVXJCFDWXKY-UHFFFAOYSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.89, ALogP 4.17, HBA 6, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): CCCCCCCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: NAAKECZOZBAQPL-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 297.78, ALogP 4.34, HBA 2, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(c2ncnc3sccc23)CC1
InChIKey: OGEOPCYGVYMXDV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 341.41, ALogP 3.93, HBA 5, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc(C#N)cc1
InChIKey: PHDQPFIAMMXMCO-OQLLNIDSSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVQ5
Assay: Inhibition of PME1 binding to FP-rhodamine in mouse brain soluble proteome after 45 mins by fluorescence polarization activity-based protein profiling assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.4, ALogP 1.51, HBA 7, HBD 0, PSA 120.79, QED 0.76
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(F)c2)n1
InChIKey: UBIZGNFCTLTTAD-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 327.32, ALogP 1.96, HBA 5, HBD 2, PSA 92.67, QED 0.77
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)cc1
InChIKey: VLHCSOKANJVUSX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.78, ALogP 3.48, HBA 5, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: YAQIKKBIALNQMC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.51, ALogP 5.22, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1Cl
InChIKey: PFRCTDKVBCHTRU-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C(NCCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: MICKPDZSSNGENE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.49, ALogP 3.99, HBA 4, HBD 1, PSA 92.55, QED 0.39
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1
InChIKey: QQRALFFNVXTMQZ-LQJZCPKCSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 5147 nM (pChEMBL 5.289999961853027)
Descriptors: MW 853.05, ALogP -1.9, HBA 21, HBD 5, PSA 290.99, QED 0.04
Compound (SMILES): O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIKey: IGKKASDDYVNLHM-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.61, ALogP 1.6, HBA 4, HBD 1, PSA 72.96, QED 0.66
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: SOIUUQHALQGWPY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 572.57, ALogP 5.13, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): COc1ccc(Oc2c(/C=N/O)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: DHWOMVXPTCGVCE-YDZHTSKRSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 379.42, ALogP 3.96, HBA 7, HBD 1, PSA 85.94, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc(C2CC2)on1
InChIKey: UTNPMTKEFGJYRK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT3 Activation
Measurement: EC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 262.7, ALogP 3.46, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)NCC1(c2ccccc2)CCCC1
InChIKey: FITPJYWBPIPECW-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.46, ALogP 2.97, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccccc1OC
InChIKey: DCBSQNRTTIRNJD-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.47, ALogP 2.21, HBA 8, HBD 1, PSA 102.01, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)O)ccc2Cl)cc1
InChIKey: OCJQMYKXVFRIFV-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): CC1(C(=O)NCCCNC(=O)C2(C)CC2(Br)Br)CC1(Br)Br
InChIKey: DSVHFIFTFAAMDQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 553.92, ALogP 3.4, HBA 2, HBD 2, PSA 58.2, QED 0.39
Compound (SMILES): Cc1cc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c2cc1C
InChIKey: FOVVLARPCLEDCJ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  8.78 nM (pChEMBL 8.057000160217285)
Descriptors: MW 362.49, ALogP 5.08, HBA 3, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): Nc1ccc2c3[nH]c4cc(N)ccc4cc-3nc2c1
InChIKey: DSXFLAAATSEOFE-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 248.29, ALogP 2.99, HBA 3, HBD 3, PSA 80.72, QED 0.42
Compound (SMILES): O=C1CC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@H]24)Nc1cc([N+](=O)[O-])ccc1N=C3NCc1ccccc1
InChIKey: SISMDDCPDNQGFC-NJLIDXMJSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  9310 nM (pChEMBL 5.031000137329102)
Descriptors: MW 445.52, ALogP 4, HBA 6, HBD 2, PSA 99.87, QED 0.55
Compound (SMILES): COc1ccc(-c2nnc(C)c3nn(-c4ccc(Cl)cc4)cc23)cc1
InChIKey: OYCDXZAUSBGNEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 350.81, ALogP 4.45, HBA 5, HBD 0, PSA 52.83, QED 0.55
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YYRYCTGWOVPJQK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 341.37, ALogP 2.34, HBA 4, HBD 2, PSA 101.34, QED 0.6
Compound (SMILES): O=c1c2c(Br)cccc2sn1-c1ccccc1
InChIKey: ILMOVCZMBXQJAW-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 1930.67 nM (pChEMBL 5.710000038146973)
Descriptors: MW 306.18, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(O)c2ccccc12
InChIKey: XRFJYELKSPKALL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9081 nM (pChEMBL 5.039999961853027)
Descriptors: MW 278.31, ALogP 4.19, HBA 2, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): CCCc1nnc(SCC(=O)Nc2ccc(OC)cc2)o1
InChIKey: IGDLFBMSKBWHDB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  6676 nM (pChEMBL 5.175000190734863)
Descriptors: MW 307.38, ALogP 2.76, HBA 6, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: GALSECMVGWTIIH-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.49, ALogP 4.77, HBA 4, HBD 0, PSA 60.93, QED 0.44
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2cccc(Br)c2)n1
InChIKey: CYMDJLBBTSTBPZ-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 388.23, ALogP 3, HBA 6, HBD 2, PSA 92.93, QED 0.72
Compound (SMILES): O=C1C(Br)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIKey: DBJSHCMPSZHIQH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 387.28, ALogP 5.99, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N2CCN(C)C(c3ccccc3)C2)no1
InChIKey: QPKQHAOORMNUQW-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 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 423.54, ALogP 4.1, HBA 6, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: XJPGOAXVZIHUHM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.31, ALogP 2.94, HBA 4, HBD 1, PSA 72.47, QED 0.76
Compound (SMILES): Cl.O=C(Cn1cnnn1)c1ccc(O)c(O)c1
InChIKey: XEQLVLMCCYYZAW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 220.19, ALogP -0.03, HBA 7, HBD 2, PSA 101.13, QED 0.56
Compound (SMILES): CCCCCSc1nnc(C)c(O)n1
InChIKey: OTFCAKYDZUCINO-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 213.31, ALogP 2.17, HBA 5, HBD 1, PSA 58.9, QED 0.6
Compound (SMILES): CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)S2)cc1
InChIKey: ABNIYDTWWMFBAN-YVLHZVERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 416.89, ALogP 4.26, HBA 5, HBD 2, PSA 87.99, QED 0.69
Compound (SMILES): CN(C)c1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: GMJIFBNHIJVRPY-BENRWUELSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.8, ALogP 3.16, HBA 5, HBD 0, PSA 28.49, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)Cn1sc2ccccc2c1=O
InChIKey: YUEZDXYIYLQUPF-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 8523.33 nM (pChEMBL 5.070000171661377)
Descriptors: MW 298.37, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: OEAHGZLUGWRQPD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 413.48, ALogP 3.17, HBA 6, HBD 2, PSA 92.25, QED 0.5
Compound (SMILES): COC1=CC(=O)c2c(ccc3ncnc(N)c23)C1=O
InChIKey: DIQVRTKHSPGCNE-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 14085 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.23, ALogP 1.12, HBA 6, HBD 1, PSA 95.17, QED 0.82
Compound (SMILES): Oc1cc(CNC2CCCCC2)c(O)cc1CNC1CCCCC1
InChIKey: KLOQXDRZVQWPHQ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 332.49, ALogP 3.94, HBA 4, HBD 4, PSA 64.52, QED 0.6
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)n1cnccc1=O)c1ccccc1
InChIKey: AFTYRGSRPBTOIY-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.35, ALogP 2.05, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: JPANQFIORHJURS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.83, ALogP 4.99, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CN(C)C(CNC(=O)c1cc2ccccc2o1)c1ccco1
InChIKey: ZGVQSQNUUWRKKF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92517 nM (pChEMBL 4.033999919891357)
Descriptors: MW 298.34, ALogP 3.06, HBA 4, HBD 1, PSA 58.62, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1F)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: GGYRPAOZNOBUSJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 381.41, ALogP 3.05, HBA 5, HBD 0, PSA 68.34, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1NC(c1ccccc1)c1ccc2cccnc2c1O
InChIKey: NISNWVZYKYOKOX-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 370.41, ALogP 4.84, HBA 4, HBD 3, PSA 82.45, QED 0.47
Compound (SMILES): O=C1NC2C(=CC(O)C(O)C2O)c2cc3c(cc21)OCO3
InChIKey: YYDLFVZOIDOGSO-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 291.26, ALogP -0.99, HBA 6, HBD 4, PSA 108.25, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O
InChIKey: CFKXLZMHZOCZAV-UYECAPCLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 520.24 nM (pChEMBL 6.28000020980835)
Descriptors: MW 558.72, ALogP 3.48, HBA 7, HBD 3, PSA 131.03, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)COC(=O)c1cncc(Br)c1
InChIKey: OLXJZFCAHOYHSL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.17, ALogP 1.92, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: HRHZCBHIGBSZLL-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.46, ALogP 2.07, HBA 6, HBD 0, PSA 68.61, QED 0.7
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1
InChIKey: JUDZIDYGKVELIC-FMFHQTEESA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 3702 nM (pChEMBL 5.429999828338623)
Descriptors: MW 897.1, ALogP -1.97, HBA 22, HBD 6, PSA 311.22, QED 0.03
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: MBTZPOAHUSXGKN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 404.39, ALogP 4.36, HBA 4, HBD 1, PSA 60.33, QED 0.62
Compound (SMILES): COc1ccc(Oc2c(C3CC3)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: BOSONUOCNBJILM-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 348.4, ALogP 4.22, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccccc1OCCCN1CCOCC1
InChIKey: VQZSRUVSNOEJHB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.3, ALogP 1.7, HBA 5, HBD 0, PSA 64.84, QED 0.45
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(CCN3CCc4ccccc4C3)cc2)cc1
InChIKey: AVXQTBRECTZDJT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.53, ALogP 4.72, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): CCN1C(=O)CCN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21
InChIKey: FUZWNBTVQCZRHI-UHFFFAOYSA-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 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(C)c3)c2=O)cc1
InChIKey: DMMBVVPSIDEESL-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.78, ALogP 4, HBA 5, HBD 0, PSA 53.35, QED 0.72
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)CC)cc2)cc1
InChIKey: ZHBDEKIXYRCUDC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 507.7, ALogP 4.76, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1OC
InChIKey: UALNPHZZBNFEHQ-VULFUBBASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 522.54, ALogP 3.56, HBA 10, HBD 2, PSA 163.97, QED 0.19
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: JFXHTECZZIPNMK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 348.43, ALogP 4.27, HBA 6, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIKey: BTVTYTFKDAIDDQ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 517.63, ALogP 0.98, HBA 9, HBD 3, PSA 129.73, QED 0.42
Compound (SMILES): Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: GKEKJSRJUZQPFD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14244 nM (pChEMBL 4.849999904632568)
Descriptors: MW 519.56, ALogP 3.38, HBA 8, HBD 2, PSA 153.56, QED 0.24
Compound (SMILES): CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O
InChIKey: WRBGCYVAJRRQKP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 494.54, ALogP -0.15, HBA 10, HBD 4, PSA 159.82, QED 0.39
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-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 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCC(=O)OCOc1ccc(/C=C2/CCC(CN(C)C)C2=O)cc1.Cl
InChIKey: MORPKCHZPIUPET-PNCOJPCNSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 331.41, ALogP 2.9, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cc(C)cc(C)c3)c2=O)cc1
InChIKey: RTIGBOQZDVBXCO-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7): Intracellular calcium release. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID463250, AID463251, AID463253]
Measurement: IC50  281 nM (pChEMBL 6.551000118255615)
Descriptors: MW 356.81, ALogP 4.3, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1
InChIKey: SLQFXTLRDGKSLJ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35865 nM (pChEMBL 4.445000171661377)
Descriptors: MW 416.23, ALogP 3.66, HBA 5, HBD 1, PSA 85.61, QED 0.66
Compound (SMILES): Cc1ccc(-c2nnc(C)c3nn(-c4ccccc4)cc23)cc1
InChIKey: LQOOUNTWEGUOHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FOGOLCDILRHQFX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 493.01, ALogP 2.94, HBA 7, HBD 1, PSA 74.88, QED 0.4
Compound (SMILES): Nc1nc2ccccc2n1C(=O)Cc1ccccc1
InChIKey: VWWRVMYNXWIBJG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 251.29, ALogP 2.5, HBA 4, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)c2ccc(C(=O)Nc3cc(CN(C)C)cc(N(CC)CCCl)c3)cc2)c1.Cl
InChIKey: ONFXWKXZNKTVMR-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 641.69, ALogP 6.44, HBA 6, HBD 2, PSA 71.16, QED 0.18
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(/C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-UYRXBGFRSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  17800 nM (pChEMBL 4.75)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCOCC1
InChIKey: QIUPMRNIFGBCHD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.36, ALogP 2.88, HBA 5, HBD 0, PSA 68.46, QED 0.74
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OTCNRYJGZMAWRN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.26, ALogP 1.66, HBA 8, HBD 2, PSA 152.91, QED 0.44
Compound (SMILES): COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O
InChIKey: JYXVVHHLNIBPJM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 326.37, ALogP 3.47, HBA 5, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(COC(=O)c1cccnc1O)Nc1ccc(N2CCCCC2)cc1
InChIKey: VBYQESZTNWDYIO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 355.39, ALogP 2.57, HBA 6, HBD 2, PSA 91.76, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: HZGZXCPCTCRQGY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.54, ALogP 2.72, HBA 6, HBD 1, PSA 61.99, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: PMTIWRPLQBVEMR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 488.59, ALogP 2.29, HBA 8, HBD 1, PSA 84.11, QED 0.38
Compound (SMILES): CC(C)(C)NC(=S)NNC=C1C=C(Br)C(=O)C(Br)=C1
InChIKey: SAVKSMXHMKVQHH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 409.15, ALogP 2.78, HBA 3, HBD 3, PSA 53.16, QED 0.48
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3ccccc3Br)c2C(=O)OC)C1
InChIKey: KBKWXKVOIMUJPS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.34, ALogP 5.06, HBA 4, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): CCN(CC)CCNc1ncnc2c3ccccc3n(C)c12
InChIKey: DMACRWMQFLXWFV-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.41, ALogP 2.88, HBA 5, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1
InChIKey: OACFYNAMKUYTKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 419.48, ALogP 3.41, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): Fc1cc(F)cc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: MUYSVNOTNMIVIH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 384.41, ALogP 4.55, HBA 6, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(cccc2N(C)C)C1=O
InChIKey: UASMVRRVZNRGSL-GSHUGGBRSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 522.57, ALogP 4.16, HBA 5, HBD 2, PSA 85.35, QED 0.6