lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CC(F)(F)C2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: XSXAJMVZBPMNEH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.52, ALogP 3.35, HBA 5, HBD 1, PSA 82.61, QED 0.74
Compound (SMILES): CC1=C(C(=O)NCc2c(C)nn(C)c2C)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: KSEBRZOFBRSDKU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 536.01, ALogP 4.98, HBA 8, HBD 3, PSA 109.37, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)NC(Cc1ccc(OCc2cn(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: YLQNJLNLUAYSBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to recombinant human His/GST tagged EFGR (668 to 1220 residues) expressed in baculovirus infected cells assessed as dissociation constant incubated for 30 mins by microscale thermophoresis analysis
Measurement: Kd = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1313.73
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(C)C(F)(F)c3nncn3C)c2)nc1C1CC1
InChIKey: WPCTWCPTTQPQJT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.46, ALogP 4.54, HBA 5, HBD 1, PSA 72.7, QED 0.65
Compound (SMILES): Cc1cnc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)s1
InChIKey: DYSAGUGAFNVWHS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human recombinant A1 adenosine receptor expressed in CHO cells incubated for 60 mins by radioligand binding competition assay
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 339.38, ALogP 1.5, HBA 9, HBD 1, PSA 103.99, QED 0.59
Compound (SMILES): Cc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c(C)c1
InChIKey: XGZGRIRJHDMBEN-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.56, ALogP 3.44, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): Cn1cnnc1C(F)(F)C(C)(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: IKTAMUFZWOJDMZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.37, ALogP 4.97, HBA 4, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)C(=O)N1CCOCC1
InChIKey: XZUHZKIIMGBOKC-LLVKDONJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 376.42, ALogP 0.13, HBA 8, HBD 2, PSA 114.37, QED 0.78
Compound (SMILES): Cc1[nH]cnc1C[C@@H](C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: BNPALOYEDCKAJO-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 399.42, ALogP 5.24, HBA 2, HBD 1, PSA 48.99, QED 0.65
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(-c2ccccc2Oc2ccc(O)c(O)c2)s1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XWKVFVMKDWPEDY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to full length human Bcl-xl expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 661.6, ALogP 6.76, HBA 7, HBD 5, PSA 136.99, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: SEMPWRBZLUVWIO-LCQMPJFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using K4me2 peptide as substrate measured after 10 mins by peroxidase-coupled reaction assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1099.35
Compound (SMILES): COc1cccc(-c2nc(N)c(Oc3ccccc3OC)c(Cl)n2)c1
InChIKey: ZPXYUELRCAJWRK-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.8, ALogP 4.19, HBA 6, HBD 1, PSA 79.49, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1Cl)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: CMVPUEALWURAOW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 20420 nM (pChEMBL 4.690000057220459)
Descriptors: MW 387.87, ALogP 4.48, HBA 5, HBD 2, PSA 66.37, QED 0.5
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CN3CCOCC3)c2)o1
InChIKey: VERHJARWSDZHKE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 426.52, ALogP 5.29, HBA 6, HBD 1, PSA 63.42, QED 0.45
Compound (SMILES): Cc1ccnn1CC(C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: VAFBXCYDFTXXHP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.39, ALogP 4.66, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)N2CCC[C@H]2C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@H](C(=O)N(C)C)NC2=O)c1C#N
InChIKey: JQJGMUYCIHEJOT-ZLNRFVROSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 654.77, ALogP 0.8, HBA 10, HBD 3, PSA 181.77, QED 0.3
Compound (SMILES): Cc1ccc(C(O)c2cc3c(cn2)CN(S(=O)(=O)c2ccc(NC(=O)C4CC4)cc2)C3)cc1N1CCN(C)CC1
InChIKey: BTZKEUCOIQBJLJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 561.71, ALogP 3.28, HBA 7, HBD 2, PSA 106.08, QED 0.46
Compound (SMILES): Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)NC(C)(CO)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: JVXQVAVABWCLFY-SANMLTNESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 533.63, ALogP 3.97, HBA 7, HBD 3, PSA 125.17, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3c(Nc4cccc5ncccc45)c(=O)c3=O)CC2)cc1
InChIKey: FLOBBHKCQATWQN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 483.57, ALogP 4.23, HBA 6, HBD 2, PSA 94.64, QED 0.42
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2OCc2ccccc2)o1)C(=O)O
InChIKey: YPSRDGCZKUNOFY-MRXNPFEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.4, ALogP 2.67, HBA 5, HBD 3, PSA 114.79, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCCNc1nc(OCc2ccccc2)nc(N2CCC[C@H]2C(=O)NCc2ccccc2)n1
InChIKey: SPTVVKJBOMMCCK-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 547.66, ALogP 3.67, HBA 9, HBD 3, PSA 130.6, QED 0.31
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC3CCCN(C4COC4)C3)cc2)cnn1-c1ccccc1
InChIKey: WVXFEXDVLZHKHO-YYMSGCCCSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 641.82, ALogP 3.82, HBA 8, HBD 4, PSA 143.61, QED 0.24
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2nc(Nc3cc[nH]n3)c3cccn3n2)cc1
InChIKey: YAEFRYMHQFWPSE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 456.54, ALogP 4.32, HBA 8, HBD 4, PSA 126.02, QED 0.21
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5C[C@@H]6OCCO[C@H]6C5)n4)cc3)cc2)CC1
InChIKey: DCEYPHCMQLDVQF-VMPREFPWSA-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 in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 657.78, ALogP 2.79, HBA 11, HBD 2, PSA 137.52, QED 0.39
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCOCC3)n2)cn1
InChIKey: KNXVKLBIXPQLNO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 181.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 396.37, ALogP 2.57, HBA 7, HBD 3, PSA 115.05, QED 0.69
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)c(F)c1F
InChIKey: PCTRWGZWJUJBDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 541.56, ALogP 2.46, HBA 11, HBD 1, PSA 124.77, QED 0.32
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@@]2(CC[C@@](C)(C(N)=O)C2)CN3)c1F
InChIKey: GZQHHAHIJAPECC-FGZHOGPDSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation incubated for 30 mins followed by anti-CD3, biotinylated anti-SLP76 and TMB substrate addition measured after 3 hrs by ELISA assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.93, ALogP 3.16, HBA 5, HBD 3, PSA 114.34, QED 0.63
Compound (SMILES): CN(CC(C)(C)O)C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: PYYDSOIFQFQWAA-SHTZXODSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.47, ALogP 4.98, HBA 2, HBD 2, PSA 56.33, QED 0.6
Compound (SMILES): CC1=C(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: ODVQNHVPXGQWSV-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 523.98, ALogP 5.9, HBA 7, HBD 4, PSA 120.23, QED 0.23
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC[C@@H](O)C3)c12
InChIKey: JRKBNMGETNJDDF-OAHLLOKOSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 396.44, ALogP 2.83, HBA 6, HBD 4, PSA 106.17, QED 0.54
Compound (SMILES): Cn1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIKey: QDISJEOFPDXMGD-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 1.56, HBA 6, HBD 1, PSA 87.54, QED 0.76
Compound (SMILES): CC1(C)CN(Cc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: VMXXKLDMEVKUCS-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 415.5, ALogP 2.95, HBA 5, HBD 2, PSA 82.5, QED 0.53
Compound (SMILES): C[C@@H](Nc1nc(C(=O)O)nc2nc(NC3CCCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIKey: KDEHZFCQSLNCCK-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 7.653 nM (pChEMBL 8.119999885559082)
Descriptors: MW 516.57, ALogP 5.94, HBA 7, HBD 3, PSA 104.96, QED 0.34
Compound (SMILES): CN1CCCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIKey: JGTDYVHXKFGFRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 485.6, ALogP 2.52, HBA 9, HBD 2, PSA 115.96, QED 0.43
Compound (SMILES): COc1ccc(CNc2nccc3c2sc2nc(C)cc(C)c23)cc1F
InChIKey: DYHOZSVGHROGEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.45, ALogP 5.22, HBA 5, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)CCc2ccccc2)CC1
InChIKey: BUMLVPVZNAMULE-GOTSBHOMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 436.56, ALogP 1.87, HBA 4, HBD 2, PSA 81.75, QED 0.59
Compound (SMILES): CC1CC(NC(=O)NC[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C(=O)O1
InChIKey: IQEFZZWEVXQHED-GTFBZFKVSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.48, ALogP 4.75, HBA 3, HBD 3, PSA 83.22, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: VKAZGYIFKZVQES-PUDBXAEWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL21 using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1429.69
Compound (SMILES): CC(Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCOCC1
InChIKey: GESQMVSOZXARLD-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 360.42, ALogP 0.89, HBA 7, HBD 2, PSA 105.14, QED 0.84
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCNc3ccccc3)cc2)cc1
InChIKey: XKFXWTXUDYOTLQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 422.55, ALogP 4.32, HBA 4, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCNC(=O)/C=C/c3ccccc3)cc2CN2CCc3ccccc3C21
InChIKey: TVYYKZMVNIBRPZ-DTQAZKPQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 510.64, ALogP 4.89, HBA 5, HBD 2, PSA 73.91, QED 0.33
Compound (SMILES): CCc1ccc2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: SVOPAQONKMHHBZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 476.54, ALogP 4.49, HBA 9, HBD 1, PSA 109.56, QED 0.38
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(Nc4ccccc4OC(C)C)n3)[nH]c12
InChIKey: JAGCNUONHIJLJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 486.58, ALogP 3.79, HBA 6, HBD 3, PSA 112.24, QED 0.46
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC6(CCC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: LUCPUTMOSJWHOM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 567.61, ALogP 4.26, HBA 7, HBD 0, PSA 72.72, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O)c1ccccc1
InChIKey: NBLMPPKBCKMXQM-BIDBCAKUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1457.71
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C[C@@H](C)O)cc2N2CCC3(CC2)CC3)nc(OCCC(F)(F)F)n1
InChIKey: OFNRLHQLDQUSNF-QGZVFWFLSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 571.62, ALogP 3.87, HBA 8, HBD 3, PSA 133.75, QED 0.39
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(CS(=O)(=O)c4ccc5ccc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: MEUVNTHNEGVIHL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 551.64, ALogP 3.53, HBA 11, HBD 1, PSA 137.71, QED 0.33
Compound (SMILES): C[C@@H]1CN(c2cc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)ccc2F)CCO1
InChIKey: JMWLTQPCPXEXGC-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.64, ALogP 4.26, HBA 7, HBD 3, PSA 89.96, QED 0.51
Compound (SMILES): NCCCC[C@H](N)C(=O)Oc1cc(Cl)ccc1-c1cc(=O)[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12
InChIKey: RJQVZFODJNBJNV-KRWDZBQOSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 568.38, ALogP 5.04, HBA 7, HBD 3, PSA 128.5, QED 0.16
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(N=S(C)(C)=O)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: NYGLNXKZZGOCBO-NHYGQJMQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 581.82, ALogP 6, HBA 6, HBD 1, PSA 91.97, QED 0.43
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: LOXNKBYJOMBZJG-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.53, ALogP 4.98, HBA 5, HBD 2, PSA 101.05, QED 0.47
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNCC3)c(C3CC3)cc2=O)C(C)(C)C1
InChIKey: XKVQWAWAWOOQTN-JPZYQRIQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 540.75, ALogP 3.37, HBA 6, HBD 2, PSA 94.88, QED 0.55
Compound (SMILES): Nc1nc2c(cnn2CCN2CCC(c3ccc(C(=O)NO)cc3)CC2)c2nc(-c3ccco3)nn12
InChIKey: NMKAJPHALRXTLU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 487.52, ALogP 2.31, HBA 11, HBD 3, PSA 152.63, QED 0.24
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(CO)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: SQDYTMIALYYHRE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 547.68, ALogP 1.74, HBA 10, HBD 5, PSA 169.67, QED 0.31
Compound (SMILES): CC(C)C[C@H](N)COc1ccc(-c2ccnc(C(F)(F)F)c2)cc1C#N
InChIKey: TZAOHCCGAGVZHV-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.38, ALogP 4.39, HBA 4, HBD 1, PSA 71.93, QED 0.83
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)O)C(=O)N1
InChIKey: ZIYXBEWESNLNKO-ZLNRFVROSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 596.66, ALogP 1.15, HBA 8, HBD 3, PSA 162.42, QED 0.43
Compound (SMILES): CCC1CCC(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccc(C)cc21
InChIKey: QHMUBOPPPZPPIT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 378.39, ALogP 4.46, HBA 2, HBD 2, PSA 61.96, QED 0.83
Compound (SMILES): O=C(NC/C(F)=C1\CCCc2cnn(C3CCN(c4ccc(F)cc4)CC3)c21)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: JDORMIJHWBUALN-VZCXRCSSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 616.54, ALogP 5.94, HBA 7, HBD 2, PSA 96.33, QED 0.36
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: WYYVBLUHJNUZOO-PIIWDFAUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 547.62, ALogP 4.33, HBA 5, HBD 1, PSA 82.85, QED 0.58
Compound (SMILES): COc1cccc(Nc2ncnc3ccc(NC(C)=O)cc23)c1
InChIKey: XHEFUXYXEGFPLK-UHFFFAOYSA-N
Target: GMP synthase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P49915
Assay: Inhibition of recombinant human GMPS
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 3.34, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CCC(F)(F)C1
InChIKey: DUUKRHMYCQYHGJ-QGZVFWFLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 561.56, ALogP 4.91, HBA 6, HBD 0, PSA 63.49, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O
InChIKey: WKRZKKJWOWFKEX-GYXDNPSWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1366.66
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)C1CC1c1ccc(OC)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: ZKJWBNACBSBGAL-FBFJCBDHSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 563.65, ALogP 1.46, HBA 9, HBD 3, PSA 158.36, QED 0.25
Compound (SMILES): O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CCC(=O)N1CCSCC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FNSTWGOOSHCEGF-XFHFFWBUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of coagulation factor XIa (unknown origin) assessed as chromogenic substrate hydrolysis using CS-21(66) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 132.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 584.06, ALogP 2.51, HBA 9, HBD 3, PSA 159.41, QED 0.3
Compound (SMILES): CC(C)c1coc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2O)n1
InChIKey: NUXSOXOIOMUQHM-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 392.42, ALogP 4.36, HBA 6, HBD 4, PSA 124.27, QED 0.38
Compound (SMILES): O=C(CCc1cc[nH]n1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ARLXUWULUMAUCN-MFYLVTQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): O=C(NCc1ccoc1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: CTSVIIGMJVYICW-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.45, ALogP 5.73, HBA 2, HBD 2, PSA 58.03, QED 0.4
Compound (SMILES): CC(O)(Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)c(N2CCC3(CC2)CC3)n1)C(F)(F)F
InChIKey: KQCWMVGHRQCWNN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 553.61, ALogP 3.84, HBA 7, HBD 4, PSA 123.66, QED 0.37
Compound (SMILES): CC(C)C(=O)OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1
InChIKey: GIMJVJUPEWSAGK-ZDNIZFJCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 508.62, ALogP 2.2, HBA 6, HBD 2, PSA 100.21, QED 0.56
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccsc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: XTXCGZOHTADUHA-ABYGYWHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 533.7, ALogP 3.74, HBA 7, HBD 2, PSA 90.7, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)[C@@H]1CCNC1
InChIKey: QKBRHIYXYPBAJI-VXIUPONVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 531.62, ALogP 4.6, HBA 6, HBD 6, PSA 153.18, QED 0.26
Compound (SMILES): NC(=O)NS(=O)(=O)c1ccc(NC(=O)CCS)cc1
InChIKey: MHEPPAHWERVUPU-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.37, ALogP 0.3, HBA 5, HBD 4, PSA 118.36, QED 0.58
Compound (SMILES): COc1cc(-c2ncc(/C=C/C(=O)NO)s2)cc(OC)c1OC
InChIKey: WKOYMTOKRMOPLE-SNAWJCMRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 336.37, ALogP 2.35, HBA 7, HBD 2, PSA 89.91, QED 0.48
Compound (SMILES): Cn1cncc1CNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: CGVNARYUHZEZDN-SHTZXODSSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.45, ALogP 4.8, HBA 3, HBD 2, PSA 62.71, QED 0.47
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4COP(=O)(S)O[C@@H]2C3)c(=O)[nH]1
InChIKey: YWLGXUISDPAPNR-DQIBQISXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 633.54, ALogP 2.53, HBA 15, HBD 4, PSA 204.89, QED 0.24
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(F)c2)c1
InChIKey: KVTPVKCKBQBKLT-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.6, ALogP 4.29, HBA 7, HBD 2, PSA 123.17, QED 0.44
Compound (SMILES): Cc1cnccc1/N=N/c1ccccc1
InChIKey: YLSLKMQAWSXWOL-CCEZHUSRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 expressed in CHO cells assessed as activation of channel current in presence of 330 - 380 nm UV irradiation by whole-cell patch clamp electrophysiology
Measurement: EC50 = 19180 nM (pChEMBL 4.71999979019165)
Descriptors: MW 197.24, ALogP 3.81, HBA 3, HBD 0, PSA 37.61, QED 0.67
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCOC(C6CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: GOTROONLWNITCK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 567.61, ALogP 4.12, HBA 7, HBD 0, PSA 72.72, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2CCO
InChIKey: ZFIJMLUEJUSKTG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 556.54, ALogP 4.38, HBA 7, HBD 2, PSA 113.88, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C3(CO)CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: QAPVHEQUKDFVDO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 562.64, ALogP 3.14, HBA 8, HBD 3, PSA 127.76, QED 0.45
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCC(O)CC3)c12
InChIKey: FJHKQZFRXVLCAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 532, ALogP 4.6, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): O=S1(=O)NCCCN1CCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1
InChIKey: DOPSOTASKNWJRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 9.56 nM (pChEMBL 8.020000457763672)
Descriptors: MW 471.57, ALogP 2.18, HBA 9, HBD 3, PSA 124.75, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc3ccccc3c2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: DWRDCEAGIMHGDA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 590.69, ALogP 6.92, HBA 8, HBD 4, PSA 135.09, QED 0.17
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc([C@](O)(CO)C(F)(F)F)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: BERIQXZPICWUTQ-CRICUBBOSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 535.57, ALogP 3.08, HBA 8, HBD 3, PSA 111.05, QED 0.52
Compound (SMILES): Cc1ccc(Sc2ccc3n[nH]c(=O)n3n2)cc1
InChIKey: SVJSYMYGSKESLF-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 258.31, ALogP 1.88, HBA 5, HBD 1, PSA 63.05, QED 0.76