lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-]
InChIKey: CUJMCPPBTUATEJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.21, ALogP 0.62, HBA 3, HBD 0, PSA 70.95, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: OUGLLSMFRGBCIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 302.31, ALogP 1.13, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): Oc1ccc2ccccc2c1C1NN=C(c2ccccc2)S1
InChIKey: QIHMPEZAXBQNBF-UHFFFAOYSA-N
Target: Methyl-CpG-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51608
Assay: Binding Assay: DNA binding assays using recombinant MBDs. To produce recombinant His6-tagged MBD polypeptides from human MBD2 (MBD2-MBD), MBD2-MBD cDNA was amplified from clone MGC-45084 (American Type Culture Collection), using PCR primers containing BamHI and EcoRI recognition sites (5'-GGATCCATGGAGAGCGGGAAGAGGATGGA-3' (SEQ ID NO:1) and 5'-GAATTCCATCTTTCCAGTTCTGAAGT-3' (SEQ ID NO:2)), and then introduced into pFBC6H, a modified pFastBac-1 baculovirus expression vector (Invitrogen), that had been linearized via cutting with EcoRI and XbaI. This pFB6H-MBD2 expression construct was used to transform DH10BacE. coli competent cells (Invitrogen) to form an MBD2 expression bacmid via site-specific transposition. The MBD2 expression bacmid was then transfected into Sf9 insect cells for production of recombinant MBD2 baculovirus particles, which were used to infect Sf9 cells (1 MOI, 48 hours) to generate recombinant MBD2 protein.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 306.39, ALogP 4.24, HBA 4, HBD 2, PSA 44.62, QED 0.74
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(Br)cc2)c2ccccc2c1=O
InChIKey: BGFHNOQFTJLVRK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of recombinant Cryptosporidium parvum IMPDH assessed as production of NADH by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.22, ALogP 2.88, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): NCCNC1CNCC1Cc1cccc(N)n1
InChIKey: BETYXZSFUFTOLC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS by hemoglobin capture assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 235.34, ALogP -0.66, HBA 5, HBD 4, PSA 88.99, QED 0.54
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCN)c1
InChIKey: DTZKWWOYTUJCTB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS by hemoglobin capture assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.36, ALogP -0.35, HBA 5, HBD 4, PSA 88.99, QED 0.57
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCNCc2cccc(Cl)c2)c1
InChIKey: VWCMAGONQJHIJZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS by hemoglobin capture assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS by hemoglobin capture assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): CC(=O)CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: AJBYZNVVKADIDA-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 0, PSA 42.31, QED 0.84
Compound (SMILES): CCCCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: YKPIVRMIFPFYRZ-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain cortex membrane homogenates
Measurement: Ki = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.38, ALogP 2.46, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): Cl.Clc1ccc(N2C[C@H]3CNC[C@H]3C2)cn1
InChIKey: NLLHPPSMSXOWHV-UFIFRZAQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 223.71, ALogP 1.39, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): C=Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: FCTCJAGJUHHZDO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 484.56, ALogP 4.62, HBA 4, HBD 5, PSA 145.37, QED 0.22
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: OLFYUUPVCGARIA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 486.57, ALogP 4.54, HBA 4, HBD 5, PSA 145.37, QED 0.22
Compound (SMILES): C=CCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: PREVZZBJVCTDTQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 498.58, ALogP 4.7, HBA 4, HBD 5, PSA 145.37, QED 0.16
Compound (SMILES): C#Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: RXGWTRRHEHZYJO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 8.14 nM (pChEMBL 8.09000015258789)
Descriptors: MW 482.54, ALogP 3.96, HBA 4, HBD 5, PSA 145.37, QED 0.19
Compound (SMILES): O=C(O)CCNC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1
InChIKey: AXAVOILJBUHGGU-OLZOCXBDSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Saccharomyces cerevisiae by microtiter plate method
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 320.35, ALogP 1.28, HBA 4, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)n1
InChIKey: QHKBORYIAAMNRV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 408.44, ALogP 2.69, HBA 6, HBD 1, PSA 109.33, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc(O)cc2)cs1
InChIKey: QGSJYYIRAFRPIT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 192.24, ALogP 2.1, HBA 4, HBD 2, PSA 59.14, QED 0.73
Compound (SMILES): c1ccc(CCNc2ncnc3[nH]cnc23)cc1
InChIKey: GPGPFPKQCMKMDY-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 239.28, ALogP 2.01, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ccc(C(=O)C(O)S(=O)(=O)[O-])cc2)cc1)C(O)S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: QUKRUARISYJGLA-UHFFFAOYSA-L
Target: Testis-specific serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA7
Assay: Inhibition of TSSK1-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by LC-MS based HTP assay in absence of Pep8-(O2)
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 430.41, ALogP 0.13, HBA 8, HBD 4, PSA 183.34, QED 0.35
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCNCCc2ccc(Cl)cc2)c1
InChIKey: HWRHGOUNQXGWCL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS by hemoglobin capture assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 387.96, ALogP 2.18, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS in HEK293T cells assessed as nitrite formation
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NCCOCCc2cccc(F)c2)c1
InChIKey: AQFHFNHZQKRGMW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS by hemoglobin capture assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2NC(=O)CNCCc2cccc(F)c2)c1
InChIKey: ATHLQWRHZJQYBB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS by hemoglobin capture assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.49, ALogP 1.19, HBA 5, HBD 4, PSA 92.07, QED 0.51
Compound (SMILES): CN1C[C@@H]2CN(c3ccc(Cl)nc3)C[C@@H]2C1
InChIKey: QZPCTRNKBFDOCH-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.73, ALogP 1.73, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): Brc1ccc(N2C[C@H]3CNC[C@H]3C2)cn1.O=C(O)C(F)(F)F
InChIKey: RLYDOISMZKXPGD-UFIFRZAQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 268.16, ALogP 1.5, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)C(F)(F)F
InChIKey: HYLBWYXHCHUAGL-UFIFRZAQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 268.16, ALogP 1.5, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CCCOc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)/C=C/C(=O)O
InChIKey: RGERNULCPOUWJV-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 1.53, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): OC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZJRUOSSQTZGFJV-IECVIRLLSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4FZV0
Assay: Inhibition of rat epididymis beta-mannosidase assessed as p-nitrophenol release after 30 mins by spectrophotometry
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.28
Compound (SMILES): C[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: GBQAQDYHLUTAGE-CQOGJGKDSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibition of Caldocellum saccharolyticum beta-glucosidase assessed as D-glucose release after 30 mins by Glucose B-test
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.32
Compound (SMILES): C=C(C)c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: DKFBIZDHPKUBIT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 498.58, ALogP 5.01, HBA 4, HBD 5, PSA 145.37, QED 0.21
Compound (SMILES): C=C=Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: MYYPVSMRQLUUCW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 27.96 nM (pChEMBL 7.550000190734863)
Descriptors: MW 496.57, ALogP 4.77, HBA 4, HBD 5, PSA 145.37, QED 0.16
Compound (SMILES): CC#Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: FNPAYHPYLXUHPD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 5.22 nM (pChEMBL 8.279999732971191)
Descriptors: MW 496.57, ALogP 4.35, HBA 4, HBD 5, PSA 145.37, QED 0.18
Compound (SMILES): C/C=C\Cc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: UHSOJTIMDDIBQO-PLNGDYQASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 512.61, ALogP 5.09, HBA 4, HBD 5, PSA 145.37, QED 0.15
Compound (SMILES): COC(=O)[C@H]1CC[C@H]1NC(=O)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1
InChIKey: KOBVCLORGCSZKP-CAOSSQGBSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human recombinant carboxypeptidase B expressed in Saccharomyces cerevisiae by microtiter plate method
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 360.41, ALogP 1.76, HBA 5, HBD 2, PSA 93.73, QED 0.75
Compound (SMILES): O=C(NN1C(=O)c2ccccc2C1=O)c1ccncc1
InChIKey: WVDRNFXMKIJOMO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 267.24, ALogP 1.02, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCC2=O)c1
InChIKey: RQXGWBAZTYRGOW-AHKZPQOWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 586.63, ALogP 4.89, HBA 5, HBD 4, PSA 93.7, QED 0.23
Compound (SMILES): CCn1c(N)nc2ccccc21
InChIKey: AQOCOHSUICOLQL-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 161.21, ALogP 1.64, HBA 3, HBD 1, PSA 43.84, QED 0.69
Compound (SMILES): Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: JBNABAJVIVYIDA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.17, ALogP 3.97, HBA 3, HBD 1, PSA 43.84, QED 0.78
Compound (SMILES): COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCOCC1
InChIKey: SLGNGDDFVGQQPR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 415.45, ALogP 0.35, HBA 9, HBD 1, PSA 103.61, QED 0.62
Compound (SMILES): COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCCN1CCCC1
InChIKey: VUNGHUKQQDSODO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 1.11, HBA 8, HBD 1, PSA 94.38, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OCCN(C)C
InChIKey: LJHZZECIHXGADH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.41, ALogP 0.58, HBA 8, HBD 1, PSA 94.38, QED 0.68
Compound (SMILES): CCN(CC)CCOc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OC
InChIKey: HPJQLBQUFRMPSW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.47, ALogP 1.36, HBA 8, HBD 1, PSA 94.38, QED 0.61
Compound (SMILES): COc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OCCN1CCCCC1
InChIKey: NTDYXYFTOQZJNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.48, ALogP 1.5, HBA 8, HBD 1, PSA 94.38, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1
InChIKey: AYXWCPYBVSRVPO-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1-mediated transcriptional activation in HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.88, ALogP 4.51, HBA 6, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2)sc1-c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: JTWNFXOZYFFYDW-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 expressed in HEK293 cells assessed as inhibition of PMA-induced transcriptional activation treated 24 hrs before PMA challenge by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 479.39, ALogP 6.87, HBA 6, HBD 1, PSA 59.81, QED 0.31
Compound (SMILES): O=C1CN(/N=C2\CCOc3ccc(O)cc32)C(=O)N1CCCCN1CCCCC1
InChIKey: CNWQVOHHHNIERX-RELWKKBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.48, ALogP 2.41, HBA 6, HBD 1, PSA 85.68, QED 0.59
Compound (SMILES): O=C1CN(/N=C2\CCOc3ccc(Cl)cc32)C(=O)N1CCCCN1CCCCC1
InChIKey: ACEQFFQZRWIKGD-PTGBLXJZSA-N
Target: Potassium voltage-gated channel subfamily KQT member 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70344
Assay: Inhibition of KVLQT1/minK in guinea pig ventricular myocytes assessed as blockade of slow delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 418.93, ALogP 3.36, HBA 5, HBD 0, PSA 65.45, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCCCC3)C1=O)CCO2
InChIKey: OVKGJGZSUDUXGB-FCDQGJHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 398.51, ALogP 3.01, HBA 5, HBD 0, PSA 65.45, QED 0.55
Compound (SMILES): COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: VVFOXBMFGUEEGE-RELWKKBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 415.49, ALogP 1.08, HBA 7, HBD 0, PSA 77.92, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIKey: NADUQCROZYTGPH-JYFOCSDGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 0, PSA 53.99, QED 0.69
Compound (SMILES): NC(=O)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: ODDAHTFPIRNFKH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 323.31, ALogP 1.26, HBA 5, HBD 3, PSA 114.42, QED 0.63
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(-c3ccccc3)cc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: XEYPTDVUZPGTAF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.43, ALogP 5.24, HBA 3, HBD 3, PSA 82.19, QED 0.35
Compound (SMILES): COc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OCCN1CCOCC1
InChIKey: OIJSJSOMTZSQNV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 0.35, HBA 9, HBD 1, PSA 103.61, QED 0.62
Compound (SMILES): CN(C)CCOc1cccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1
InChIKey: FVYQSAAJAMSFPH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.39, ALogP 0.57, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): CCN(CC)CCOc1cccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1
InChIKey: JLZWWVVRMVULIU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 371.44, ALogP 1.35, HBA 7, HBD 1, PSA 85.15, QED 0.68
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(OCCN4CCCCC4)c3)nc2n(C)c1=O
InChIKey: ZVUMUCRNXOYIMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.45, ALogP 1.49, HBA 7, HBD 1, PSA 85.15, QED 0.72
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(OCCN4CCOCC4)c3)nc2n(C)c1=O
InChIKey: DKGCSVKNSVZVMO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 385.42, ALogP 0.34, HBA 8, HBD 1, PSA 94.38, QED 0.68
Compound (SMILES): CCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: CGVMLFZWFFLDTB-FCDQGJHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.52, ALogP 1.47, HBA 7, HBD 0, PSA 77.92, QED 0.61
Compound (SMILES): CCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: QMLKOAIFZYNZEQ-HIXSDJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 443.55, ALogP 1.86, HBA 7, HBD 0, PSA 77.92, QED 0.57
Compound (SMILES): CCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: VQCRADFYXYZCIN-NJNXFGOHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.58, ALogP 2.25, HBA 7, HBD 0, PSA 77.92, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2
InChIKey: PERQXAHKPJQDGS-RELWKKBWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 399.5, ALogP 1.38, HBA 6, HBD 0, PSA 68.69, QED 0.7
Compound (SMILES): CN(C)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: BBCCCRYZDMITLZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.35, ALogP 1.95, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](N)C(C)C
InChIKey: YONZEVQTIYSTAP-GFCCVEGCSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 207.32, ALogP 2.67, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc(OCCN4CCCC4)c3)nc2n(C)c1=O
InChIKey: XQDUFOCVAIJNAY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human cloned adenosine A2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.43, ALogP 1.1, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): CN1CCN(CCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1
InChIKey: ACWJDWBHADJNTQ-OQKWZONESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Cavia porcellus
UniProt: O08703
Assay: Inhibition of ERG in guinea pig ventricular myocytes assessed as blockade of rapid delayed rectifier potassium current by whole cell patch-clamp technique
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 419.91, ALogP 1.73, HBA 6, HBD 0, PSA 68.69, QED 0.68
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1
InChIKey: QURNXQBMNGUUHO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 503.94, ALogP 3.95, HBA 6, HBD 2, PSA 100.87, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1
InChIKey: UVJHXOMIDQIKET-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.39, ALogP 4.61, HBA 6, HBD 2, PSA 100.87, QED 0.37
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1
InChIKey: XQRYZSMUIDBFFU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.36, ALogP 2.31, HBA 7, HBD 2, PSA 106.22, QED 0.54
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1
InChIKey: HMRTVJXQCMHOFR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.4, ALogP 1.63, HBA 6, HBD 2, PSA 100.87, QED 0.66
Compound (SMILES): CN(C)CCCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: YZYPLNUVOXFRDU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.38, ALogP 2.34, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1
InChIKey: PKMLEZGRQYNIRE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.38, ALogP 2.7, HBA 7, HBD 2, PSA 106.22, QED 0.52
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc3ccccc3c2)ccc1O
InChIKey: OAGVNDJNFSRJHP-JXMROGBWSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis PTPA-mediated pNPP hydrolysis
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1
InChIKey: ZPEXGRAEJXKPDS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 484.9, ALogP 4.63, HBA 7, HBD 2, PSA 106.22, QED 0.36
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)n1ccnc1
InChIKey: FMPDOWUVELLXDM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 519.34, ALogP 5.28, HBA 7, HBD 2, PSA 106.22, QED 0.31
Compound (SMILES): CNCCCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: FMLZVNNWUXXOOH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 323.35, ALogP 1.99, HBA 5, HBD 3, PSA 83.36, QED 0.51
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1
InChIKey: FOPCMKRPHIRJHT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 498.93, ALogP 5.02, HBA 7, HBD 2, PSA 106.22, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)n1ccnn1
InChIKey: ZEXUOLZFDZCEIL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 521.94, ALogP 3.17, HBA 9, HBD 2, PSA 136.18, QED 0.34
Compound (SMILES): Cc1cc(=O)c(O)c(CO)o1
InChIKey: NRHSKONRJVZHAX-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 156.14, ALogP 0.15, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1
InChIKey: IEMAPJFWPQVOQO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.43, ALogP 2.02, HBA 6, HBD 2, PSA 100.87, QED 0.64
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCn4cccc4)c(O)cc3c21
InChIKey: SREXPGCWXJHMHB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 485.93, ALogP 5.5, HBA 5, HBD 3, PSA 96.35, QED 0.22
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: WDBRYUHRFVVVLM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in rat brain membranes
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 522.65, ALogP 5.28, HBA 6, HBD 1, PSA 71.74, QED 0.28
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccccc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: JCKHEWUNFQDEPV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in rat brain membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 506.65, ALogP 5.58, HBA 5, HBD 1, PSA 62.51, QED 0.29
Compound (SMILES): O=C(C1CC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: FEOXLCSUKXTKKP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 320.44, ALogP 3.33, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): COc1ccccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IJLFPQDXCYIPKB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.58, ALogP 4.8, HBA 3, HBD 1, PSA 27.74, QED 0.6
Compound (SMILES): COc1cccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ZMGNVVUFDUOJQI-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 417.58, ALogP 4.8, HBA 3, HBD 1, PSA 27.74, QED 0.6
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1
InChIKey: QEHQRRBWGWGIBP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 517.97, ALogP 4.34, HBA 6, HBD 2, PSA 100.87, QED 0.38
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)N1CCOCC1
InChIKey: XLSPNAOIFCAQFU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 552.41, ALogP 5, HBA 6, HBD 2, PSA 100.87, QED 0.34
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCC(=O)n1ccnc1
InChIKey: XLCHKSGXVNHTKZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 533.37, ALogP 5.67, HBA 7, HBD 2, PSA 106.22, QED 0.28
Compound (SMILES): CN1CCN(CCCn2c3ccc(O)cc3c3c4c(ccc32)C(=O)NC4=O)CC1
InChIKey: UGTRDRXYGKOXBR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.46, ALogP 2.02, HBA 6, HBD 2, PSA 77.81, QED 0.66
Compound (SMILES): Cn1c2cc(S(=O)(=O)CCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: GUZWUEBRADTPMC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 548.02, ALogP 4.91, HBA 7, HBD 2, PSA 110.4, QED 0.29
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: ASYGYICQARFNHW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in rat brain membranes
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 527.07, ALogP 5.92, HBA 5, HBD 1, PSA 62.51, QED 0.27
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: DULILSLOYROQDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in rat brain membranes
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 510.61, ALogP 5.41, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): O=c1c(-c2ccccc2F)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: FAQFTGOKWFPSKQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in rat brain membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 510.61, ALogP 5.41, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCNc1ccccc1
InChIKey: WRJJTOFYAHDGGN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 385.42, ALogP 3.89, HBA 5, HBD 3, PSA 83.36, QED 0.36
Compound (SMILES): CN(C)CCNC(=O)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: PTGWYMVQLZIIIM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.43, ALogP 1.45, HBA 6, HBD 3, PSA 103.67, QED 0.55
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: NAVYJZRKEMFFDR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in rat brain membranes
Measurement: Ki = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 492.62, ALogP 5.27, HBA 5, HBD 1, PSA 62.51, QED 0.32
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccc(OC)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: SDSIFPHPPNWKLM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in rat brain membranes
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.68, ALogP 5.29, HBA 7, HBD 1, PSA 80.97, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(C)cc5)c5ccccn5c4=O)CC3)c2c1
InChIKey: HHXXLVSQRJPXFC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in rat brain membranes
Measurement: Ki = 222.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 536.68, ALogP 5.59, HBA 6, HBD 1, PSA 71.74, QED 0.26
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(Cl)cc5)c5ccccn5c4=O)CC3)c2c1
InChIKey: YIEWASOTLYJHPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in rat brain membranes
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 557.09, ALogP 5.93, HBA 6, HBD 1, PSA 71.74, QED 0.24
Compound (SMILES): O=C(O)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
InChIKey: FLXRKROAYLDNNO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 324.29, ALogP 1.86, HBA 5, HBD 3, PSA 108.63, QED 0.64
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccc(F)cc5)c5ccccn5c4=O)CC3)c2c1
InChIKey: PLSJRTWHSTXKHL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in rat brain membranes
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 540.64, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5F)c5ccccn5c4=O)CC3)c2c1
InChIKey: PJMAERFITHRPSK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in rat brain membranes
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 540.64, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCn4c(=O)c(-c5ccccc5)c5ccccn5c4=O)CC3)c2c1
InChIKey: NZGBJCZOEMVMGI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from 5HTT in rat brain membranes
Measurement: Ki = 128.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 522.65, ALogP 5.28, HBA 6, HBD 1, PSA 71.74, QED 0.28
Compound (SMILES): Br.CCCN(CCC)C1CCc2cccc(O)c2C1
InChIKey: BATPBOZTBNNDLN-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cn1c(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)oc1=O
InChIKey: UUQDSPWZJMNRIR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.37, ALogP 1.96, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): Nc1cc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)ccc1Cl
InChIKey: XXUXXRYTNNOIIO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.79, ALogP 3.81, HBA 4, HBD 4, PSA 108.21, QED 0.3
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCSn1ccnn1
InChIKey: APBCIZYGBCZMMD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.94, ALogP 4.49, HBA 8, HBD 2, PSA 102.04, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC[S+]([O-])n1ccnn1
InChIKey: DPCLAHZXWRSPGR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 505.94, ALogP 3.51, HBA 8, HBD 2, PSA 125.1, QED 0.28
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: WUKVYEJUMZSHDS-MEQWQQMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 410.86, ALogP 0.59, HBA 9, HBD 4, PSA 134.42, QED 0.53
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(CCCCn4cccc4)c(O)cc3c21
InChIKey: DPYYKBUHQMGFOI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.96, ALogP 6.06, HBA 4, HBD 3, PSA 87.12, QED 0.2
Compound (SMILES): Cn1c2cc(CCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: ZMYGPHBPGKRBRA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 497.98, ALogP 6.07, HBA 5, HBD 2, PSA 76.26, QED 0.22
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCn3cccc3)cc2n1CCO
InChIKey: DINSXJJJIFOZAB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 528.01, ALogP 5.52, HBA 6, HBD 3, PSA 96.49, QED 0.18
Compound (SMILES): Cn1c2cc(OCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: LQQNAJTWJNMDCL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.95, ALogP 5.51, HBA 6, HBD 2, PSA 85.49, QED 0.24