lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccn(-c2cc(F)cc(C(=O)NNS(=O)(=O)c3ccccc3)c2)n1
InChIKey: VVXNDCBDGPYQHR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 374.4, ALogP 1.94, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2S(=O)(=O)NCc2ccccc2)cc1
InChIKey: VZMSIUKHXRSPSY-BUVRLJJBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 479.59, ALogP 3.6, HBA 8, HBD 2, PSA 98.47, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cc(OC)cc(OC)c3)n2)cc1
InChIKey: NXJOAQYKROEWPP-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 488.5, ALogP 3.26, HBA 9, HBD 2, PSA 129.49, QED 0.37
Compound (SMILES): O=C(c1cnccc1O)N1CCC2(CCC2)C1
InChIKey: BIYSCHDJPGTORM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.8, HBA 3, HBD 1, PSA 53.43, QED 0.8
Compound (SMILES): Nc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: ONPAPRJSKUSOBA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome production using L-DOPA as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 14660 nM (pChEMBL 4.829999923706055)
Descriptors: MW 313.38, ALogP 2.37, HBA 3, HBD 1, PSA 49.57, QED 0.89
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: KCBSNUNNBVHHGL-XVQYAXENSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 2576.94
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cc(F)c(OCc2ccccc2)c(F)c1
InChIKey: DUGKBXMLGCLZHO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 584.02, ALogP 5.99, HBA 4, HBD 3, PSA 111.73, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)CCc1ccc(OCc2ccc(Br)cc2)cc1
InChIKey: ACOCPUKWQPWQJW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 640.96, ALogP 6.52, HBA 4, HBD 3, PSA 111.73, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1
InChIKey: GJCLSMLUWFQTQP-NZTKNTHTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human RPMI8226 cell lysate using Suc-LLVY-AMC as substrate pretreated for 1 hr followed by substrate addition and measured at 1 min interval by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 735.92, ALogP 1.56, HBA 9, HBD 5, PSA 178.7, QED 0.12
Compound (SMILES): COc1ccc(F)c(Sc2nn([C@H]3C[C@H](O)[C@@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)c1
InChIKey: GHJYUPXTTAJVPM-DMDPSCGWSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.51, ALogP 0.58, HBA 12, HBD 3, PSA 177.7, QED 0.43
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: DHPRRBGJHINKIB-NSUNBFQKSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2253.71
Compound (SMILES): CN(C)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: HLIZEAZXGXRHKD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.32, ALogP 2.88, HBA 2, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2Cl)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: LAMJMZUYCZYKNH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 430.83, ALogP 4.21, HBA 4, HBD 1, PSA 68.17, QED 0.68
Compound (SMILES): COc1cccc(-c2cccc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)c2)c1
InChIKey: NCRXPSOYXLZRNY-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 398.49, ALogP 2.28, HBA 5, HBD 0, PSA 76.88, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cccc(OCC3CCNCC3)c2)ccc1O.Cl
InChIKey: NHIRLIGCPAUYLZ-WVLIHFOGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 382.46, ALogP 3.43, HBA 5, HBD 3, PSA 79.82, QED 0.64
Compound (SMILES): c1ccc(Cc2nc(-c3ccccc3)n[nH]2)cc1
InChIKey: VELJKZCOFOESAQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 2202 nM (pChEMBL 5.659999847412109)
Descriptors: MW 235.29, ALogP 3.06, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2C)nc1
InChIKey: FFGKAPZKYVEJJX-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 541.01, ALogP 4.6, HBA 6, HBD 2, PSA 117.18, QED 0.37
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIKey: KLOWARUQPQJIBI-ACRUOGEOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.48, ALogP 4.55, HBA 3, HBD 2, PSA 64.92, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccccc1)C(C)C)C(C)(C)C)C(N)=O
InChIKey: CVWAQUMDJPVBTJ-JHSJAXKESA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 2478.89
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)[C@H](c3cccc(F)c3C)OCC4)cc12
InChIKey: UBJJQXXWGRHIDV-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.43, ALogP 4.48, HBA 5, HBD 1, PSA 75.86, QED 0.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: BUOUCLLQPTWXLX-LZTCTNFHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2191.68
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2cscn2)CC1
InChIKey: FDFHYXFVAZAZSF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.53, ALogP 2.99, HBA 8, HBD 1, PSA 94.38, QED 0.64
Compound (SMILES): CC(C)c1nn(-c2ccc(Br)cc2)c2nc(C3CC3)cc(C(=O)O)c12
InChIKey: PASWNRXWQARAMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in human HepG2 cells after 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.28, ALogP 4.88, HBA 4, HBD 1, PSA 68.01, QED 0.68
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCCO)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
InChIKey: JCGYWMXZWKOZBK-BIENJYKASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 546.28, ALogP 5.31, HBA 6, HBD 3, PSA 92.32, QED 0.37
Compound (SMILES): CCC(=O)N[C@@H](C)c1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1
InChIKey: HPKQVHUQERTKKU-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated for 40 to 130 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 352.44, ALogP 3.3, HBA 3, HBD 2, PSA 74.33, QED 0.87
Compound (SMILES): O=C(OCCc1ccc(Cl)c(Cl)c1)N(c1ccccc1)C1CN2CCC1CC2
InChIKey: TZADATSLTAFDKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 419.35, ALogP 5.27, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: UNYYQSKZKRSVBW-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 399.86, ALogP 1.21, HBA 5, HBD 1, PSA 103.86, QED 0.75
Compound (SMILES): C/C(C#N)=C\c1ccc(C)cc1Cl
InChIKey: JAURGPIILHRUCZ-WEVVVXLNSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of GABA-A alpha1beta3gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 191.66, ALogP 3.58, HBA 1, HBD 0, PSA 23.79, QED 0.62
Compound (SMILES): O=C(O)c1cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2n1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: NUNKTCTZZRZGKJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 529.41, ALogP 6, HBA 5, HBD 1, PSA 85.6, QED 0.31
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)n1cccnc1=O
InChIKey: MAQSGKJJOKPCCJ-RUDMXATFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 328.24, ALogP 0.81, HBA 9, HBD 2, PSA 159.35, QED 0.28
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIKey: XZWVSTWGJUAENP-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 489.58, ALogP 4.52, HBA 8, HBD 3, PSA 95.07, QED 0.37
Compound (SMILES): Cl.O=C(O)CNc1cccc(CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cccnc2)n1
InChIKey: NMWDIVJTHJDOOI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.47, ALogP 3.38, HBA 6, HBD 2, PSA 112.49, QED 0.48
Compound (SMILES): Cc1nnc2sc3c(NCC4CCCO4)nn(C)c3c2c1C
InChIKey: MMBPOBRXOZEYHA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 317.42, ALogP 2.79, HBA 7, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(=O)[nH]c(N(C)C)nc21
InChIKey: QBANGRVBRXSUJZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 2.16, HBA 8, HBD 2, PSA 118.86, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)/C=C/c1cccc(Cl)c1)C(=O)NC1CCS(=O)(=O)CC1
InChIKey: ZKMUUHMVAWYIJL-BTDICHCPSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.89, ALogP 1.55, HBA 4, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: RXYGRSNHBJOPJR-WACDCVNISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1843.13
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1
InChIKey: GSEDSENUFUAPAP-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.3, ALogP 3.23, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Cc1nc(C)c(C(=O)NC2CCCc3ccccc32)s1
InChIKey: QAPZQGSEDRMARM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.4, ALogP 3.57, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccccc2)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: KZYOQGXKHMLTMP-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 447.9, ALogP 5.36, HBA 4, HBD 2, PSA 78.05, QED 0.43
Compound (SMILES): Cc1cccc(C#Cc2ccc(S(=O)(=O)NC[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)s2)c1
InChIKey: YDHMHTQQGBWVTQ-XXLQSDOLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 437.54, ALogP 0.6, HBA 7, HBD 4, PSA 116.09, QED 0.52
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCc3cccc(Cl)c3C2)CC1
InChIKey: JKRQNNXDKNTEDN-JCNLHEQBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 363.93, ALogP 3.92, HBA 2, HBD 1, PSA 35.58, QED 0.88
Compound (SMILES): CCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(Cl)cccc3OC(F)(F)F)CCC(F)(F)CC2)CC1.Cl
InChIKey: SPJINRRXKMRGOW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycine addition measured after 3 hrs by scintillation proximity assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 547.97, ALogP 3.88, HBA 5, HBD 1, PSA 78.95, QED 0.52
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2c2ccccc2)n1)c1ncn2c1CCc1cc(C(F)(F)F)ccc1-2
InChIKey: MGXFOJWDARJGJK-KSFYIVLOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 520.52, ALogP 5.65, HBA 7, HBD 1, PSA 85.17, QED 0.37
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](C)C3)cnc12
InChIKey: NHGVWCUJKHRCDI-GNBIQWSPSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 517.46, ALogP 4.81, HBA 7, HBD 1, PSA 87.38, QED 0.52
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1cccc(F)c1
InChIKey: VZOGCCZCPQTNOO-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 435.5, ALogP 4.83, HBA 5, HBD 3, PSA 83.48, QED 0.45
Compound (SMILES): Nc1ncnc2c(CN3C[C@H](CSc4ncccn4)[C@@H](O)C3)c[nH]c12
InChIKey: AIJJPCYAYWUQQZ-NEPJUHHUSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Binding affinity to recombinant human N-terminal TEV cleavage site-fused-His6-tagged MTAP expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL competent cells assessed as reduction in MTA hydrolysis measured after 40 mins in presence of xanthine oxidase
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.44, ALogP 0.92, HBA 8, HBD 3, PSA 116.84, QED 0.46
Compound (SMILES): Nc1nc(N/N=C/c2ccc(Br)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WQAWRVFTCNGLHN-ORVVPLSJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 465.27, ALogP -0.38, HBA 12, HBD 5, PSA 176.82, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCCCC3)cc2)cc1
InChIKey: GNYSTCSLKIELMD-KGENOOAVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 152.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 386.48, ALogP 2.09, HBA 5, HBD 2, PSA 104.86, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)Cn2nncc2-c2ccccc2)n(C2CCCCC2)n1
InChIKey: OMLKEGKBIMPMII-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 364.45, ALogP 3.59, HBA 6, HBD 1, PSA 77.63, QED 0.75
Compound (SMILES): CCC(CC)n1nc(O)c2c(C)cc(=O)[nH]c21
InChIKey: PINVZZVBXQVGMO-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 235.29, ALogP 2.1, HBA 4, HBD 2, PSA 70.91, QED 0.86
Compound (SMILES): O=C(O)Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: QXUJSELRLOECDC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 348.24, ALogP 5.02, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: UMOOELJKFMPKHL-FJSSMVNWSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2595.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: FMHDZURAMCTRBZ-PJZWLQGCSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 4256.82
Compound (SMILES): COc1ccc(CCCOC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1OC
InChIKey: MMSLNHRRTRWHIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 424.54, ALogP 4.37, HBA 5, HBD 0, PSA 51.24, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: APCSYAYQKVSAFN-XJNJDZHKSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.982 nM (pChEMBL 9.010000228881836)
Descriptors: MW 3236.59
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)NC3CCCCCC3)CCCC(C)(C)[C@@H]1CC2
InChIKey: LWLGNDZEEFYSRB-KDYSTLNUSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.63, ALogP 6.07, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): Cc1noc2ccc(Nc3n[nH]c4nccnc34)cc12
InChIKey: LHTDECDQYAWXDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 266.26, ALogP 2.55, HBA 6, HBD 2, PSA 92.52, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])C([2H])([2H])Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: UPTWBUUDINOIEZ-RPIBLTHZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin)
Measurement: IC50 = 106.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 544.12, ALogP 5.97, HBA 8, HBD 3, PSA 105.24, QED 0.3
Compound (SMILES): CC(Cc1cccc(-c2cc(Cc3ccccc3)ccc2C(N)=O)c1)C(=O)O
InChIKey: PXRCDPVYRPKGGI-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant sPLA2-10 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by colorimetric method
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.45, ALogP 4.31, HBA 2, HBD 2, PSA 80.39, QED 0.65
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCCC2)cc1OC
InChIKey: KJEWQJZBMIBOMY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 386.5, ALogP 3.76, HBA 5, HBD 1, PSA 68.62, QED 0.7
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: SPPRGAAZUCVQFE-OBGWFSINSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 14.42 nM (pChEMBL 7.840000152587891)
Descriptors: MW 463.6, ALogP 4.81, HBA 4, HBD 2, PSA 88.16, QED 0.3
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(C)(C)C)C(N)=O)C1=O
InChIKey: AGUSEOUVRMPZCI-BDPFLIQPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 2599.06
Compound (SMILES): CC(=O)Nc1ccccc1CCN1CCC2(CC1)CN(c1ccccc1)C(=O)C(C)O2
InChIKey: BROIIODYMJKYAW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.54, ALogP 3.47, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)c1cc(C(C)C)c(O)c(OCc3ccccc3)c12
InChIKey: HNMFSFNLZLLKAT-RBISFHTESA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.58, ALogP 5.92, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): CN1CCOc2c1cnn1c(-c3cccc(C(=O)NCC4CCNCC4)c3)nnc21
InChIKey: LFKUVDHSGBWXCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 407.48, ALogP 1.35, HBA 8, HBD 2, PSA 96.68, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1
InChIKey: ZIUYXSVLMAPJBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 470.52, ALogP 1.74, HBA 9, HBD 4, PSA 164.46, QED 0.42
Compound (SMILES): COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc(O)cc1
InChIKey: KKFPQSSYCFSNGZ-INIZCTEOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 52130 nM (pChEMBL 4.28000020980835)
Descriptors: MW 345.42, ALogP 2.6, HBA 5, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1C(F)(F)F
InChIKey: ZVJZZVWCYFMHGC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 439.52, ALogP 4.53, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2ccccc12
InChIKey: VTNCZBXJSGKDLS-SFTDATJTSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-LTT-SRIF-28 from recombinant human SST4 receptor expressed in CHOK1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.58, ALogP 1.36, HBA 5, HBD 4, PSA 144.38, QED 0.36
Compound (SMILES): Cl.Cn1ncc(Cl)c1-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)c1
InChIKey: ZRBKTKQJJFAWIF-KPVRICSOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 418.93, ALogP 3.82, HBA 5, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1ccccc1OC(F)(F)F)N=C2c1ccccc1
InChIKey: KZKPKVMAYKNNDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human U937 cells using [3H] cAMP as substrate incubated for 30 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 524.54, ALogP 6.32, HBA 5, HBD 1, PSA 69.15, QED 0.39
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=Cc1cccnc1
InChIKey: QZSZORMRVQNRQZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 2.48, HBA 4, HBD 1, PSA 85.13, QED 0.51
Compound (SMILES): O=S1(=O)CCCN1CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: OTANMLXYJSHLHY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 463.29, ALogP 1.67, HBA 8, HBD 3, PSA 132.95, QED 0.26
Compound (SMILES): O=C(c1ccc(F)cc1)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: COCVNNZLBWDRBQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.81, ALogP 5.85, HBA 2, HBD 0, PSA 22, QED 0.41
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(C4CCCCC4)n3C)CC2)CC1
InChIKey: VYQGDEGEWDOYTJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 497.75, ALogP 5.74, HBA 7, HBD 0, PSA 46.42, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCCc1ccccc1O
InChIKey: YXBKYDUDQYLKRR-FBMGVBCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Mixed inhibition of electric eel AChE using acetylcholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 480.56, ALogP 6.35, HBA 5, HBD 1, PSA 64.99, QED 0.2
Compound (SMILES): CC(Oc1cc(-c2cccnc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: YIRPOQQWUMRCHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK2 JH1 catalytic domain (835 to 1132 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 3049 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.23, ALogP 5.31, HBA 4, HBD 1, PSA 61.03, QED 0.63
Compound (SMILES): Cc1ccccc1C#Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)s1
InChIKey: SMERLNWZQNOFHL-XXLQSDOLSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 437.54, ALogP 0.6, HBA 7, HBD 4, PSA 116.09, QED 0.52
Compound (SMILES): COc1ccc(Nc2c([N+](=O)[O-])cnc3cc(OCCCN(C)Cc4ccccc4)c(OC)cc23)cc1
InChIKey: LAGDYXRLMLJWBU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 50370 nM (pChEMBL 4.300000190734863)
Descriptors: MW 502.57, ALogP 5.8, HBA 8, HBD 1, PSA 98.99, QED 0.15
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cncnc2)c(N)nc1N
InChIKey: QSQJKXWUHWCZNC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 273.26, ALogP -1.28, HBA 8, HBD 5, PSA 182.57, QED 0.33
Compound (SMILES): Fc1ccccc1-c1ccc(Cn2nnc3ccccc32)cn1
InChIKey: LFSGFAHKIYILSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.33, ALogP 3.68, HBA 4, HBD 0, PSA 43.6, QED 0.58
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
InChIKey: NLEYLBDFJMEBQD-KLJDGLGGSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 730.99, ALogP 4.42, HBA 6, HBD 7, PSA 206.79, QED 0.09
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCCCF)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: ZJGIKBAKOKGPFB-WPFOTENUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.46, ALogP 4.82, HBA 3, HBD 0, PSA 26.79, QED 0.54
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N1CCC(N2CCOCC2)CC1
InChIKey: ZMUJRYQNZFFKPP-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 345.4, ALogP 0.92, HBA 6, HBD 0, PSA 67.92, QED 0.83
Compound (SMILES): CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1CC(O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FXMKLGRHXAJJMW-HPPAOWGVSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 (unknown origin) expressed in human LNCAP cells assessed as reduction in [14C]-testosterone formation from [14C]-4-androstene-3,17-dione measured after 1 hr
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 618.76, ALogP 5.95, HBA 5, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(c5ccccn5)CC4)c3)cc12
InChIKey: DSMFZNYMBWVYOE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 642.71, ALogP 4.84, HBA 7, HBD 3, PSA 141.84, QED 0.2
Compound (SMILES): CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)CC1c1c(Cl)cccc1Cl
InChIKey: VZEAHSYFWNNGTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 1782.5 nM (pChEMBL 5.75)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): CC(C)CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: BVJZFQUOFDHFEL-AKAIJSEGSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 434.5, ALogP -1, HBA 12, HBD 4, PSA 188.7, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ncccn3)cccc12
InChIKey: APIMXUDTMIUDED-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.64, ALogP 3.69, HBA 6, HBD 3, PSA 130.15, QED 0.32