lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ccncc2)n1)C1CC1
InChIKey: HUPNMGIBODMDOH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.66, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ncco2)n1)C1CC1
InChIKey: GEPUTKWSUKGITG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 325.3, ALogP 2.68, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2cnco2)n1)C1CC1
InChIKey: QRZYIOBBNKOVAA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.3, ALogP 2.68, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): CC1(CCCc2cc(=O)oc3nc(C(F)F)[nH]c(=O)c23)CC1
InChIKey: BRWOJXBDKLPQCT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109a
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 310.3, ALogP 2.94, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): O=c1cc(CCCC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: DFLJUOUAVYDDBB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.27, ALogP 2.55, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: LGLHCXISMKHLIK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 445.53, ALogP 3.31, HBA 8, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DDTPGANIPBKTNU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Binding affinity to TNK1 by immobilized ligand displacement assay
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.55, ALogP 3.34, HBA 8, HBD 1, PSA 77.07, QED 0.64
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: YSFFGUHMDPYPAW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.54, ALogP 3.55, HBA 8, HBD 2, PSA 94.06, QED 0.61
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: WUWXJIFZTHONGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.51, ALogP 3.42, HBA 8, HBD 1, PSA 83.06, QED 0.65
Compound (SMILES): COc1cc(N2CCNCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: HGHFBVBNHYJNHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 445.53, ALogP 3, HBA 8, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: VVPYTOVXFOGRIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infected Sf21 cells co-expressing HA-tagged human MEK5-DD using ARKKRRHPSGPPTA peptide as substrate incubated for 20 mins in presence of [gamma-32P]-ATP by radiochemical assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 542.69, ALogP 3.8, HBA 9, HBD 1, PSA 80.31, QED 0.52
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57
Compound (SMILES): CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: CRFHZXHUGPCWJA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.46, ALogP 2.23, HBA 7, HBD 2, PSA 121.52, QED 0.68
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QRVNXVTYIYXPER-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.59, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.55
Compound (SMILES): CCN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21
InChIKey: JGVXSQJYBQAPAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.58, ALogP 3.73, HBA 8, HBD 1, PSA 77.07, QED 0.6
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C
InChIKey: YYTFTZONXCQXLW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 487.61, ALogP 4.12, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIKey: NFNBVXVXMQZSGB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 513.65, ALogP 4.65, HBA 8, HBD 1, PSA 77.07, QED 0.53
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(Cl)cc1C(=O)N2C
InChIKey: VHGSQSKYNALGRI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 494, ALogP 3.99, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cc(Cl)ccc1C(=O)N2C
InChIKey: RHSOYHKODVPGTH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 494, ALogP 3.99, HBA 8, HBD 1, PSA 77.07, QED 0.58
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: OJGUTTIOPDPSMA-ZDLGFXPLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 321.33, ALogP 3.4, HBA 4, HBD 2, PSA 79.53, QED 0.43
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(OC)cccc4OC)CC3)cc1C)C2
InChIKey: LQTJPCVWGKNTLZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as blockade of inhibition of TNF-alpha-induced IP10 release
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 673.79, ALogP 5.89, HBA 8, HBD 2, PSA 132.5, QED 0.19
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc1C)C2
InChIKey: PSHRSSJDIYJFKV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as blockade of inhibition of TNF-alpha-induced IP10 release
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 682.63, ALogP 7.18, HBA 6, HBD 2, PSA 114.04, QED 0.18
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4OC)CC3)cc1C)C2
InChIKey: XENJXGHXECYFJQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as blockade of inhibition of TNF-alpha-induced IP10 release
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 643.76, ALogP 5.88, HBA 7, HBD 2, PSA 123.27, QED 0.21
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccccc4Cl)CC3)cc1C)C2
InChIKey: PCLWJUJMRVQZIB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as blockade of inhibition of TNF-alpha-induced IP10 release
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 648.18, ALogP 6.52, HBA 6, HBD 2, PSA 114.04, QED 0.2
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4ccc(C)cc4)CC3)cc1C)C2
InChIKey: GZUJZKPLOOONAG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as blockade of inhibition of TNF-alpha-induced IP10 release
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 627.76, ALogP 6.18, HBA 6, HBD 2, PSA 114.04, QED 0.22
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC3(NC(=O)NS(=O)(=O)c4c(C)cccc4C)CC3)cc1C)C2
InChIKey: BHZQADXHKGWFSX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor in human whole blood assessed as blockade of inhibition of TNF-alpha-induced IP10 release
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 641.79, ALogP 6.49, HBA 6, HBD 2, PSA 114.04, QED 0.2
Compound (SMILES): CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: NCEBMOHBHZAJOR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as accumulation of lip10 by Western blot analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.47, ALogP 4.64, HBA 6, HBD 0, PSA 66.97, QED 0.57
Compound (SMILES): CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: QZSRDKWUUVVBAE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.55, ALogP 4.09, HBA 7, HBD 0, PSA 87.28, QED 0.47
Compound (SMILES): Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: LJJZYTHITLGKFY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.57, ALogP 5.81, HBA 8, HBD 0, PSA 93, QED 0.29
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21
InChIKey: IKBUAFVMVGRIRN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.52, ALogP 5.19, HBA 8, HBD 0, PSA 93, QED 0.34
Compound (SMILES): Cc1nnc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1
InChIKey: NODMPMUNDGEIIZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.54, ALogP 4.9, HBA 9, HBD 0, PSA 105.89, QED 0.34
Compound (SMILES): Cc1noc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1
InChIKey: JBNRHFUPAQZVOZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.54, ALogP 4.9, HBA 9, HBD 0, PSA 105.89, QED 0.34
Compound (SMILES): CC(=O)N1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: SZBLJWDYHMNXDI-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.48, ALogP 4.55, HBA 6, HBD 0, PSA 84.04, QED 0.55
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)cc21
InChIKey: LQFGGDAIICQKPL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.54, ALogP 3.97, HBA 7, HBD 0, PSA 101.11, QED 0.5
Compound (SMILES): OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: QMFGBEZGNANPPC-VIKDOMDASA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin-8 component 2 by surface plasmon resonance method
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 542.69, ALogP -0.54, HBA 12, HBD 8, PSA 178.53, QED 0.09
Compound (SMILES): OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](OCCCCCCCCCCCCS)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: XDAYRUFVBXUGIK-XMODHHRKSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin-8 component 2 by surface plasmon resonance method
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 526.69, ALogP 0.49, HBA 11, HBD 7, PSA 158.3, QED 0.11
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OCCCCCCCCCCCCS)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIKey: IRUGNGIDNXATAJ-AGTZLAJMSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human galectin-8 component 2 by surface plasmon resonance method
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 583.74, ALogP -0.4, HBA 12, HBD 8, PSA 187.4, QED 0.08
Compound (SMILES): COc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)c(F)c2)c1
InChIKey: XCYPPUAPQPUXSG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Inhibition of human TAAR1
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.51, ALogP 3.75, HBA 4, HBD 1, PSA 75.71, QED 0.8
Compound (SMILES): CCOc1cccc(NC(=O)c2ccc(N3CCCC3)c(C(F)(F)F)c2)c1
InChIKey: KLFVWQCQUXXLOU-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Inhibition of mouse TAAR1
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 378.39, ALogP 4.96, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: HYWCKSHSBGMFFR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 after 45 mins
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: URDDZDCIBYBQCB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 after 28 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 303.39, ALogP 3.52, HBA 4, HBD 2, PSA 71.09, QED 0.86
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: HIPNUROOFUMNSU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 after 28 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 289.36, ALogP 3.13, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: NRYURYQHEDZXCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 303.39, ALogP 3.38, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIKey: NXJOSCHYVJGECZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 317.41, ALogP 3.77, HBA 4, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F
InChIKey: KEUJAGGJGBWRFC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 after 45 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.39, ALogP 4.05, HBA 4, HBD 2, PSA 71.09, QED 0.87
Compound (SMILES): O=C1CCc2c(Br)cccc21
InChIKey: UVVYFYLSZIMKMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 BH10 isolate reverse transcriptase Y181C mutant catalytic activity expressed in Escherichia coli BL21(DE3) by UV-vis spectrophotometry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 211.06, ALogP 2.58, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F
InChIKey: OBBIOCQFTMNSJI-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.37, ALogP 4.7, HBA 6, HBD 1, PSA 88.42, QED 0.72
Compound (SMILES): COc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+]
InChIKey: JPTNNWGUNYMLDB-UHFFFAOYSA-M
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity against human P2Y6 receptor expressed in 1321N1 astrocytoma cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.43, ALogP 3.04, HBA 7, HBD 3, PSA 135.79, QED 0.34
Compound (SMILES): CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1
InChIKey: XGGTZCKQRWXCHW-WMTVXVAQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using nifedipine substrate by HPLC-MS/MS method
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 616.62, ALogP 6.65, HBA 3, HBD 0, PSA 47.1, QED 0.36
Compound (SMILES): CC(C)c1ccc(Oc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: LQPUNUIMIHGZEE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 364.4, ALogP 5.38, HBA 3, HBD 0, PSA 62.45, QED 0.63
Compound (SMILES): COc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
InChIKey: UQVOXUZIGHRSOD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to cMcl-1 (residues 171 to 327) (unknown origin) by ITC assay
Measurement: Kd = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 368.42, ALogP 4.62, HBA 4, HBD 0, PSA 62.45, QED 0.68
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
InChIKey: FNSJVQXUTIKAPS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to human Bcl-2 (unknown origin) by biotin-Bim displacement based ELISA
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 353.41, ALogP 4.19, HBA 4, HBD 1, PSA 79.24, QED 0.7
Compound (SMILES): CO[C@@]12CC[C@H](NCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YHKUQEWICWSOTO-BSCZKGNESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes incubated for 60 mins scintillation counting assay
Measurement: EC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 374.44, ALogP 0.87, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: DHHMYWVFMSHEIP-UHFFFAOYSA-L
Target: P2X2/P2X3 receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity against rat P2X2/3 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 637.44, ALogP 3.52, HBA 12, HBD 5, PSA 231.63, QED 0.13
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: RZZCVJKQCRSTKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as effect on quisqualate-induced inositol phosphate accumulation incubated for 30 mins by florescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-NDENLUEZSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(Cl)cc1
InChIKey: XSQDEOJNULNBPG-UNOMPAQXSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 512.97, ALogP 2.92, HBA 8, HBD 1, PSA 107.19, QED 0.49
Compound (SMILES): CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: RONFPASSWXANLI-GOSISDBHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor high binding site expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 371.45, ALogP 4.37, HBA 4, HBD 2, PSA 52.93, QED 0.58
Compound (SMILES): CCCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BVBIAGFWBHXIBM-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor high binding site expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 357.43, ALogP 3.98, HBA 4, HBD 2, PSA 52.93, QED 0.8
Compound (SMILES): CCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: WFXYNLKNMYICFR-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor high binding site expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 357.43, ALogP 3.98, HBA 4, HBD 2, PSA 52.93, QED 0.63
Compound (SMILES): CCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XPFXYWKICZQNES-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]domperidone from human cloned dopamine D3 receptor high binding site expressed in mouse CCL1-3 cells by scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 343.4, ALogP 3.59, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: FVKWMLJXSQTSBS-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to D1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 355.45, ALogP 4.66, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): CCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: ZAJYDMAAHSFWGH-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to D1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 327.4, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cn1
InChIKey: XZTYTIOLZIKUJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta after 15 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.41, ALogP 1.5, HBA 10, HBD 2, PSA 124.2, QED 0.67
Compound (SMILES): Nc1ncc(-c2ccnc(N3CCOCC3)n2)cn1
InChIKey: WCSNDONKXWSCEI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 258.29, ALogP 0.35, HBA 7, HBD 1, PSA 90.05, QED 0.83
Compound (SMILES): CCCC(=O)NO
InChIKey: CCBCHURBDSNSTJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 103.12, ALogP 0.29, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): CC(C)(C)Cc1c[nH]c(CC(C)(O)c2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: SQDJZWNPXIGNRP-UHFFFAOYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Inhibition of human GRPR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Displacement of [3H]Bag-3 from mouse BRS-3
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 444.38, ALogP 4.47, HBA 4, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-RNJMTYCLSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): N#CN1CCC(CCc2ccccc2)C1
InChIKey: OWHQGUFRPCWXJH-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 1 hr
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 200.29, ALogP 2.42, HBA 2, HBD 0, PSA 27.03, QED 0.7
Compound (SMILES): N#CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1
InChIKey: FXILBKWGQQHVJE-JTQLQIEISA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: UCHL1 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series to be 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. UCHL1 was diluted in reaction buffer (20 mM Tris, pH 7.5, 100 mM NaCl, 0.05% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted UCHL1 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2-hour incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 251.31, ALogP 0.52, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)c2ccccc2)C1
InChIKey: FXILBKWGQQHVJE-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2-hour incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 251.31, ALogP 0.52, HBA 4, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
InChIKey: XCTNQGKKNUPDFM-SNVBAGLBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 1 hr
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 330.21, ALogP 1.28, HBA 4, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCN(C#N)C2)c1
InChIKey: SRQKADSCZJGWOI-SNVBAGLBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 1 hr
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.36, ALogP 0.54, HBA 6, HBD 1, PSA 91.66, QED 0.8
Compound (SMILES): N#CN1CC[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)C1
InChIKey: MPJZWOZVGUFRSZ-SECBINFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 1 hr
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.1, ALogP 2.05, HBA 4, HBD 1, PSA 73.2, QED 0.78
Compound (SMILES): O=CN1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
InChIKey: ZWRWGKYOVIYWBQ-SNVBAGLBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.21, ALogP 0.96, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cccc(Br)c2)C1
InChIKey: DCDJYOKHGSLWKA-GFCCVEGCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.31, ALogP 2.74, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): C[C@@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C#N
InChIKey: ORFRHRXPOJVPSF-MWLCHTKSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 1 hr
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.23, ALogP 1.67, HBA 4, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@@H](C)N(C#N)C2)c1
InChIKey: OBODFDBEYMKZMM-GHMZBOCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.39, ALogP 0.93, HBA 6, HBD 1, PSA 91.66, QED 0.81
Compound (SMILES): C[C@H]1C[C@@H](NS(=O)(=O)c2cccc(Br)c2)CN1C#N
InChIKey: ORFRHRXPOJVPSF-GXSJLCMTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 1 hr
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 344.23, ALogP 1.67, HBA 4, HBD 1, PSA 73.2, QED 0.85
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](C)N(C#N)C2)c1
InChIKey: OBODFDBEYMKZMM-WDEREUQCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 1 hr
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.39, ALogP 0.93, HBA 6, HBD 1, PSA 91.66, QED 0.81
Compound (SMILES): C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N
InChIKey: XOGLUHPWGGYHRM-WCBMZHEXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S after 1 hr
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.13, ALogP 2.43, HBA 4, HBD 1, PSA 73.2, QED 0.76
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3nc(C(=O)O)ccc3c2)cc1
InChIKey: SZUHDKKQQZPOGX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human amino-terminal polyhistidine-tagged FXR alpha LBD (amino acids 237 to 472) assessed as cofactor peptide SRC-1 interaction with receptor ligand binding domain after 2 hrs by FRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 533.41, ALogP 8.26, HBA 5, HBD 1, PSA 85.45, QED 0.23
Compound (SMILES): CCCn1c(-c2cnc(Nc3ccc(C)nc3)c(Cl)c2)nc2cccc(Cl)c21
InChIKey: RGKVPYQYBUAAEH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]ABP688 from human recombinant mGlu5 receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 412.32, ALogP 6.26, HBA 5, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): COc1ccc(C(c2ccccc2)c2c[nH]c3ccccc23)cc1
InChIKey: BTEQZWJLBYEBLQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 86.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 313.4, ALogP 5.36, HBA 1, HBD 1, PSA 25.02, QED 0.54
Compound (SMILES): Cc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N
InChIKey: WIMXURNPWBOQET-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.47, ALogP 4.44, HBA 4, HBD 1, PSA 74.89, QED 0.74
Compound (SMILES): CC(c1ccc(F)cc1)(c1c[nH]c2c(NS(C)(=O)=O)cccc12)C1CC1
InChIKey: MIAURGNSNSBTNK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 372.47, ALogP 4.39, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: CHKQRCNHKANTSK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki > 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.39, ALogP 3.09, HBA 4, HBD 1, PSA 74.89, QED 0.8
Compound (SMILES): CCn1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: LSQKEQHYMWDEPS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 339.42, ALogP 3.57, HBA 4, HBD 1, PSA 74.89, QED 0.79
Compound (SMILES): CC(C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: LGAUBOVPGJHLSD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 353.45, ALogP 4.13, HBA 4, HBD 1, PSA 74.89, QED 0.77
Compound (SMILES): COc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N
InChIKey: CUIMAZBZRVOSOP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 383.47, ALogP 4.14, HBA 5, HBD 1, PSA 84.12, QED 0.72
Compound (SMILES): CC(C)n1cc(-c2ccc(C#N)c(F)c2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: JIKFLEZNTIZKCI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 371.44, ALogP 4.27, HBA 4, HBD 1, PSA 74.89, QED 0.74
Compound (SMILES): CC[C@H](C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: QFRVNOIAPBNRJM-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 367.47, ALogP 4.52, HBA 4, HBD 1, PSA 74.89, QED 0.72
Compound (SMILES): CC[C@@H](C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: QFRVNOIAPBNRJM-CQSZACIVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 367.47, ALogP 4.52, HBA 4, HBD 1, PSA 74.89, QED 0.72
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3nc4cc(Cc5ccccc5F)ccc4s3)c(F)c2)C1
InChIKey: GVXGVDIXINMAAL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1417.53 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.51, ALogP 5.35, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccco2)n1)C1CC1
InChIKey: RZDRIXVHILKLLP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2cccnc2)n1)C1CC1
InChIKey: HIXMVSBRCJHLQW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2)c(-c2ccncc2)n1)C1CC1
InChIKey: YAPJZGXRIHUBAY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 317.35, ALogP 2.95, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1
InChIKey: XUYURJQIMYCWBB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.66, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2c(F)cncc2F)c(-c2cccnc2)n1)C1CC1
InChIKey: JSTVKVBTXCGTLN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 353.33, ALogP 3.23, HBA 5, HBD 1, PSA 80.66, QED 0.78
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ccncc2)n1)C1CC1
InChIKey: HUPNMGIBODMDOH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.34, ALogP 3.09, HBA 5, HBD 1, PSA 80.66, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2ncco2)n1)C1CC1
InChIKey: GEPUTKWSUKGITG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells after 60 mins by scintillation proximity assay
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 325.3, ALogP 2.68, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): O=C(Nc1cnc(-c2ccncc2F)c(-c2cnco2)n1)C1CC1
InChIKey: QRZYIOBBNKOVAA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.3, ALogP 2.68, HBA 6, HBD 1, PSA 93.8, QED 0.79
Compound (SMILES): O=c1cc(CCCC2CC2)c2c(=O)[nH]c(C(F)F)nc2o1
InChIKey: DFLJUOUAVYDDBB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.27, ALogP 2.55, HBA 4, HBD 1, PSA 75.96, QED 0.92
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIKey: LGLHCXISMKHLIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human HeLa cells assessed as reduction in EGF-induced ERK5 autophosphorylation pretreated for 1 hr followed by EGF stimulation and measured after 17 mins by 32p kinase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.53, ALogP 3.31, HBA 8, HBD 2, PSA 85.86, QED 0.63
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DDTPGANIPBKTNU-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Binding affinity to TNK2 by immobilized ligand displacement assay
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 459.55, ALogP 3.34, HBA 8, HBD 1, PSA 77.07, QED 0.64
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: YSFFGUHMDPYPAW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.54, ALogP 3.55, HBA 8, HBD 2, PSA 94.06, QED 0.61
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: WUWXJIFZTHONGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infected Sf21 cells co-expressing HA-tagged human MEK5-DD using ARKKRRHPSGPPTA peptide as substrate incubated for 20 mins in presence of [gamma-32P]-ATP by radiochemical assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 446.51, ALogP 3.42, HBA 8, HBD 1, PSA 83.06, QED 0.65
Compound (SMILES): CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QAPAJIZPZGWAND-UHFFFAOYSA-N
Target: Mixed lineage kinase domain-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB16
Assay: Inhibition of MLKL in human HeLa cells lysate pre incubated for 15 mins followed by ATP acyl phosphate probe addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.57, ALogP 3.94, HBA 8, HBD 2, PSA 94.06, QED 0.57