lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCC4(CCO4)C3)ccn2)c1
InChIKey: IBLMVZXCEYXGDL-SMFUYQKNSA-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 460.54, ALogP 2.81, HBA 7, HBD 1, PSA 102.24, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@](=O)(S)O[C@H]2[C@H]1F
InChIKey: IAOSONHXVQMOMS-KLDWUSTBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): CNC(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1
InChIKey: XPOGKOOYBFSTMC-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 498.65, ALogP 3.76, HBA 5, HBD 3, PSA 107.61, QED 0.56
Compound (SMILES): CCN(CC)C(=O)Oc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: NHJZBOKOZOHETK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 14010 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.46, ALogP 3.98, HBA 3, HBD 2, PSA 74.43, QED 0.65
Compound (SMILES): [2H]C([2H])([2H])n1cc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cn1
InChIKey: DPSAEIZXTBZMML-BMSJAHLVSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.42, ALogP 1.37, HBA 7, HBD 2, PSA 87.97, QED 0.88
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)[C@@H](C)C2)c(F)c1
InChIKey: QLDKSNSJQOSBLD-HNNXBMFYSA-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 NECA-induced cAMP production incubated for 20 mins in presence of 20 nM NECA by GloSensor cAMP detection assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 493.54, ALogP 2.7, HBA 10, HBD 1, PSA 115.54, QED 0.43
Compound (SMILES): CC(C)c1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: HRKCERYJQXATNH-XMMPIXPASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.54, ALogP 4.58, HBA 6, HBD 2, PSA 74.17, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)/N=C(/N=C(/C)N)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LGOBCRUUMMNHGQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 475.02, ALogP 3.46, HBA 3, HBD 1, PSA 103.72, QED 0.51
Compound (SMILES): CN(C)c1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12
InChIKey: JMLJEYLWRAPHBL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 299.76, ALogP 3.11, HBA 4, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3cccc4c3CC[C@@H]4O)c2Cl)nc1
InChIKey: RGWLEUJPOZJHMO-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.98, ALogP 3.86, HBA 5, HBD 4, PSA 103.35, QED 0.37
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)cn1
InChIKey: ANBHCFGPRGAKEU-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 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 516.95, ALogP 4.69, HBA 9, HBD 3, PSA 130.74, QED 0.33
Compound (SMILES): CCOC(=O)c1cn(CCCCN)nc1-c1ccc(Cl)c(Cl)c1
InChIKey: XOCDXRVHDVXMSJ-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Binding affinity to eGFP-fused human TEAD2 (217 to 447 residues) expressed in CHO-K1 cells by microscale thermophoresis analysis
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 356.25, ALogP 3.77, HBA 5, HBD 1, PSA 70.14, QED 0.61
Compound (SMILES): CCOc1cccc(-c2ccc3c(C(=O)Nc4ccccc4)n[nH]c3c2)c1
InChIKey: YNHMMPBOSVFCCJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) (458 to 765 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 4.88, HBA 3, HBD 2, PSA 67.01, QED 0.53
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1csc(C2CC2)n1
InChIKey: PCCAVFQIOMAZNU-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.65, ALogP 1.94, HBA 8, HBD 1, PSA 101.07, QED 0.56
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCCC(=O)Nc5ccccc5N)cc34)C21
InChIKey: RCWSPOVVBSQSGN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length 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 further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 541.63, ALogP 5.61, HBA 5, HBD 3, PSA 103.69, QED 0.2
Compound (SMILES): Cl.Nc1ncnc2c1c(Cl)cn2-c1csc(COc2ccc3ccc(N4CCCC4)nc3c2)n1
InChIKey: LPTNFVLITBAHOZ-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 477.98, ALogP 4.84, HBA 9, HBD 1, PSA 94.98, QED 0.39
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCC(NS(N)(=O)=O)C3)cc2)nc2c1COC2
InChIKey: SWBGGTKKECRUMT-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 547.64, ALogP 3.57, HBA 9, HBD 3, PSA 155.49, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CC(=O)NC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SPNSCKCBJMCSKJ-XNHKUAGSSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1464.7
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc(=S)n(-c3cccc(C#N)c3)c2NC(=O)CCl)c1
InChIKey: ANVRFJPLVPGVQC-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 488.98, ALogP 4.59, HBA 8, HBD 2, PSA 105.38, QED 0.37
Compound (SMILES): CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)n(C)c2n1
InChIKey: QCZVMBIAKQEVBM-FOEZPWHWSA-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 515.72, ALogP 3.98, HBA 8, HBD 1, PSA 93.25, QED 0.46
Compound (SMILES): Cc1ccnc(F)c1-c1cccc(N2C[C@H](N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1
InChIKey: BSDIMVPELJZNRU-LJQANCHMSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 465.55, ALogP 3.22, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: YQKQQLKFPBCSDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 477.61, ALogP 4.44, HBA 6, HBD 4, PSA 111.28, QED 0.38
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)NCCc1ccc(C(F)(F)F)cc1
InChIKey: AAYZSUSQZXGOIA-CYBMUJFWSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 326.32, ALogP 1.66, HBA 3, HBD 3, PSA 83.8, QED 0.75
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](C4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: ZYFULWTVQGUSJZ-KDLBMBSWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 3436.05
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c2C[C@@H](C)[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIKey: FFYNXYQEJRILLB-NJMXUBAQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (2 to 188 residues) (unknown origin) expressed in Escherichia coli assessed as inhibition of SOS mediated nucleotide exchange measured after 18 hrs by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 573.71, ALogP 4.5, HBA 7, HBD 1, PSA 82.03, QED 0.44
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)C1CCCCC1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: BJCVXBZBWHFIAQ-MXBUBSDBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.5, ALogP 3.53, HBA 6, HBD 0, PSA 57.23, QED 0.56
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Cc3nncn3C)c2)nc2ccnn12
InChIKey: HZNLHVOHKBWFKD-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 375.44, ALogP 2.76, HBA 7, HBD 1, PSA 90, QED 0.58
Compound (SMILES): O=C(Nc1c[nH][nH]c1=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: YDTLIHOFYROKPM-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 440.43, ALogP 4.48, HBA 2, HBD 4, PSA 93.54, QED 0.37
Compound (SMILES): O=C1c2nc3cccc(Br)c3n2CCN1Cc1ccc(Cl)nc1
InChIKey: VWSGTBDFTPWQRK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 391.66, ALogP 3.5, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CCN6CCC[C@@H]6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: VASGFORVIPTHKO-OAQYLSRUSA-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 552.6, ALogP 3.79, HBA 7, HBD 0, PSA 66.73, QED 0.48
Compound (SMILES): Cc1nccc(-c2cc3[nH]nc(NC4CCN(C)CC4)c3cc2C2CC2)c1F
InChIKey: MKOKJJLUNMJTBK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 379.48, ALogP 4.46, HBA 4, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCc2cn(nn2)CC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: NJHXEJLRIFODBH-PAGGWMLNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 707.88, ALogP 0.75, HBA 9, HBD 5, PSA 210.51, QED 0.25
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: ISYOOTUPLKWBDU-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 30 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: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc(CCNc2ncnc3ccccc23)s1
InChIKey: FHXPGUMMAZLBLK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.47, ALogP 4.38, HBA 6, HBD 3, PSA 91.83, QED 0.45
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3(C)CCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: UCARIWRQYXZUIN-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 526.7, ALogP 4.61, HBA 7, HBD 3, PSA 111.63, QED 0.46
Compound (SMILES): O=C(C(O)c1cccc(N2CCC3(CC2)COC3)c1)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIKey: WFXKDCIKDAFDDT-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 568.65, ALogP 1.35, HBA 9, HBD 1, PSA 121.74, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(C)C)C(=O)OCC)C(=O)OC
InChIKey: HXOAHMGFSLPCPP-OFJNIBLLSA-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 = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 916.21, ALogP 6.7, HBA 11, HBD 6, PSA 227.56, QED 0.02
Compound (SMILES): CS(=O)(=O)C1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)O)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIKey: SDBDMKBHEWQXLQ-OKKLLPQHSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor (unknown origin) assessed as binding constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 564.62, ALogP 7.82, HBA 3, HBD 1, PSA 71.44, QED 0.27
Compound (SMILES): Cc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1nnc([C@@H](CC(=O)N[C@H](C)c2ccccc2)C(C)C)o1
InChIKey: PHZKSLPIUQGPAT-KOSHJBKYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 507.64, ALogP 6.96, HBA 5, HBD 2, PSA 96.7, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LQZMWQUPQOTURD-IIGMLCGFSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of human Bfl-1 (1 to 149 residues) expressed in Rosetta-gami (DE3) using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 1817.04
Compound (SMILES): O=C(NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F)c1ccc2c(ccn2CC(C(F)(F)F)C(F)(F)F)c1
InChIKey: VRCJVWLPNQNWSH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 600.5, ALogP 6.41, HBA 4, HBD 1, PSA 68.17, QED 0.3
Compound (SMILES): O=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: ZQRZCLVUOLDFJC-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 685.74, ALogP 4.07, HBA 10, HBD 3, PSA 166.83, QED 0.2
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)ccc23)c1
InChIKey: UALBAQHLQDEEOH-PLCBFGMASA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1044.25
Compound (SMILES): C[C@@H](C(=O)N(C)c1ccc2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2c1)C1CCOCC1
InChIKey: DJGZDTXKQRIOFX-MJBQAUCRSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using BTK peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 60 mins by flourescence based plate reader assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.56, ALogP 4.1, HBA 4, HBD 2, PSA 86.9, QED 0.65
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCCCCCCCC(=O)NO)cc34)C21
InChIKey: FMOLUGCFDXSGQT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length 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 further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.57, ALogP 4.68, HBA 5, HBD 3, PSA 97.9, QED 0.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N2
InChIKey: KTUJWBRUYSSKFF-LLTKHFKUSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 2138.57
Compound (SMILES): CCOc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: SKKBBAXBRCLCIH-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 461.56, ALogP 3.23, HBA 5, HBD 1, PSA 78.95, QED 0.67
Compound (SMILES): Cc1c(C(=O)Nc2cccc(/N=N\c3ccccc3)c2)nn(CCCCCO)c1-c1ccccc1
InChIKey: BLXCDDXHZGXKFR-KTMFPKCZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 467.57, ALogP 6.69, HBA 6, HBD 2, PSA 91.87, QED 0.2
Compound (SMILES): CC1=C(C(=O)Nc2cc(-c3nn[nH]n3)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: YXGYYUMCYRVRHX-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 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 558.97, ALogP 4.53, HBA 10, HBD 4, PSA 158.9, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: RNTUXQCNBSEPIO-FAEGIZGESA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1873.1
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccc(C)c2nsnc12
InChIKey: ABUGGDCSLSIYLC-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 = 1 nM (pChEMBL 9)
Descriptors: MW 541.66, ALogP 1.92, HBA 9, HBD 1, PSA 113.96, QED 0.47
Compound (SMILES): Cc1ccccc1C1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)c(C(=O)O)c2)C1
InChIKey: PTBMZWKLTPHVDJ-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 = 12010 nM (pChEMBL 4.920000076293945)
Descriptors: MW 434.92, ALogP 5.59, HBA 3, HBD 2, PSA 69.64, QED 0.55
Compound (SMILES): CC1CC(NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C(=O)O1
InChIKey: GJXPOGUHARSQST-BUQGYACFSA-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 442.44, ALogP 4.57, HBA 3, HBD 2, PSA 71.19, QED 0.58
Compound (SMILES): CC(C)c1cccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)n1
InChIKey: GAKHHJLNAGMVSD-AWEZNQCLSA-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 30 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 381.51, ALogP 4.44, HBA 6, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): Nc1cccc2c(NC(=O)c3ccc(C(F)(F)F)[nH]c3=O)cccc12
InChIKey: AOVNGKFUEZUYFX-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 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 347.3, ALogP 3.38, HBA 3, HBD 3, PSA 87.98, QED 0.62
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3C[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: BUYPRXDEARMMOQ-PWHSHALESA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.59, ALogP 4.65, HBA 8, HBD 3, PSA 111.11, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: LAHQOFXBSPJCQY-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 353.43, ALogP 3.82, HBA 5, HBD 2, PSA 66.37, QED 0.54
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc(OCc4ccccc4)cc3)ccc21
InChIKey: VTUCLTKAOPAPGG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.49, ALogP 3.26, HBA 6, HBD 1, PSA 82.33, QED 0.52
Compound (SMILES): CC(C)CN(c1cc2ccccc2s1)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: JWYYVYZEPLHMGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 499.65, ALogP 5.51, HBA 6, HBD 0, PSA 72.91, QED 0.45
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)c2F)CCO1
InChIKey: YMJXDLNQYWVVEY-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 = 101 nM (pChEMBL 7)
Descriptors: MW 546.67, ALogP 3.42, HBA 7, HBD 3, PSA 111.21, QED 0.47
Compound (SMILES): CCCN(Cc1ccccc1)Cc1ccc(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: ZPLLLZLPASGUJH-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 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 464.63, ALogP 4.82, HBA 4, HBD 1, PSA 66.48, QED 0.44
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(C(=O)NCCc3ccccc3)cc1C2=O
InChIKey: AARDDNYPHNPQOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.57, ALogP 5.31, HBA 4, HBD 3, PSA 84.22, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)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](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: CESKAMMRUISUNH-KYABCANWSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of human Bfl-1 (1 to 149 residues) expressed in Rosetta-gami (DE3) using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1586.82
Compound (SMILES): COc1cccc2sc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(Cl)nc54)CC3)nc12
InChIKey: XKVJSKYNSHUBAQ-PHIMTYICSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 457.95, ALogP 4.05, HBA 9, HBD 2, PSA 120.84, QED 0.44
Compound (SMILES): C=CCCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3ccn(C)n3)n2)cc1NC(=O)C=C
InChIKey: RKWUBSRHDSQYQT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.63, ALogP 3.77, HBA 10, HBD 3, PSA 112.47, QED 0.22
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCCCCC1
InChIKey: BQQSYVUWOFDHIV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 24060 nM (pChEMBL 4.619999885559082)
Descriptors: MW 405.5, ALogP 4.52, HBA 3, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCC(F)(F)C4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: FQIUYZXYUWVMHC-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 545.66, ALogP 4.85, HBA 6, HBD 2, PSA 94.64, QED 0.52
Compound (SMILES): Cn1cnnc1C[C@]1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)C[C@H](CO)C1
InChIKey: JQQOQTYOPQCRRS-CWSKOGRWSA-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 456.47, ALogP 3.88, HBA 5, HBD 1, PSA 71.25, QED 0.63
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)ccc1OC(C)(C)C(=O)O
InChIKey: QZDWOKPYEUFHIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 102.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 435.4, ALogP 3.65, HBA 6, HBD 1, PSA 86.35, QED 0.64
Compound (SMILES): C[C@@H]1CC2c3ccccc3N(C)C2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: GSHNKOVUNZCMJG-PCQHVHAWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 320.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 458.52, ALogP 5.55, HBA 3, HBD 1, PSA 43.78, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIKey: KBSXXTYRWXZEFY-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 = 314 nM (pChEMBL 6.5)
Descriptors: MW 493.65, ALogP 4.43, HBA 6, HBD 4, PSA 106.59, QED 0.45
Compound (SMILES): CNc1ccc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2n1
InChIKey: RUXIJPDDMVJPCU-SKRQURTPSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 418.5, ALogP 2.52, HBA 8, HBD 4, PSA 122.11, QED 0.39
Compound (SMILES): N=C(NCCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2c(F)cccc12
InChIKey: PAMLZVJPHGROOP-BHGWPJFGSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 2788 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.82, ALogP 3.65, HBA 2, HBD 4, PSA 76.06, QED 0.32
Compound (SMILES): NC(=O)CN[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: FEBVZGUNNWWLPO-YEORSEQZSA-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 373.38, ALogP 3.57, HBA 2, HBD 3, PSA 70.91, QED 0.64
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccc(F)c1
InChIKey: QLJQCJJMXAPXRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.48, ALogP 4.64, HBA 5, HBD 1, PSA 62.91, QED 0.41
Compound (SMILES): CN1CCN(c2ccc3ccc(OCc4cncc(-n5cc(-c6ccn(C)n6)c6c(N)ncnc65)c4)cc3n2)CC1
InChIKey: VOKCBNHIFLLPDL-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 546.64, ALogP 3.68, HBA 11, HBD 1, PSA 116.04, QED 0.33
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCC(=O)NCC(=O)NC(C)(C)C)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: SYBWOOCOUAKFFL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 519.6, ALogP 3.58, HBA 7, HBD 3, PSA 131.54, QED 0.37
Compound (SMILES): Cc1nc(OCc2cc(C)on2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: CIJWGWNHXQYIJC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 336.36, ALogP 2.79, HBA 7, HBD 2, PSA 115.74, QED 0.59
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(OC(F)(F)F)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: SPEXMZKEMUILOA-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 501.51, ALogP 3.73, HBA 5, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NCc3ccc(-n4ccnc4)nc3)ncnc12
InChIKey: SBWLKUMUVQEXMF-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 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 387.47, ALogP 4.05, HBA 8, HBD 1, PSA 81.41, QED 0.5
Compound (SMILES): CNc1cccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
InChIKey: OZUUMODCSKKFAD-ZDUSSCGKSA-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 367.48, ALogP 3.96, HBA 6, HBD 2, PSA 71.84, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C3CC3)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: UESSUFUXMZEIIP-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.57, ALogP 5.46, HBA 5, HBD 2, PSA 89.55, QED 0.51
Compound (SMILES): O=C(N1CCC(O)(Cn2ccncc2=O)C2(CCCC2)C1)N1CCOC[C@H]1c1ccccc1
InChIKey: SOSYZWNXNZMLCI-BWDMCYIDSA-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 6.300000190734863)
Descriptors: MW 452.56, ALogP 2.43, HBA 6, HBD 1, PSA 87.9, QED 0.77
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@H]1C(=O)NC[C@H]1O
InChIKey: CTXLPYZCBOVVQK-OXQOHEQNSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.39, ALogP 2.16, HBA 3, HBD 4, PSA 94.22, QED 0.51
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c(C)c1NC(=O)CCN1CCCCC1
InChIKey: AOTYWJCQJKWAGR-JWGURIENSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 573.7, ALogP 5.87, HBA 6, HBD 5, PSA 144.39, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc1-c1nccs1
InChIKey: PWSXAPUYJJUKEW-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 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 491.66, ALogP 5.33, HBA 7, HBD 3, PSA 90.38, QED 0.41
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(OC3CC3)n2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: RNSPDXUXZOHDBR-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 494.58, ALogP 3.3, HBA 8, HBD 2, PSA 136.06, QED 0.46
Compound (SMILES): Cn1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COc4ccc5ccc(N6CCC6)nc5c4)O3)c3ncnc(N)c23)n1
InChIKey: FOYMDIJTQZREAD-WMTXJRDZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 512.57, ALogP 2.9, HBA 11, HBD 2, PSA 129.37, QED 0.35
Compound (SMILES): CC(C)NC(=O)CNC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: SOXFVAZDZSKFQJ-KOMQPUFPSA-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 429.49, ALogP 4.86, HBA 2, HBD 3, PSA 56.92, QED 0.5
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(C(F)(F)F)c1
InChIKey: WTVBLVLLUCLNJP-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.56, ALogP 2.62, HBA 6, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1
InChIKey: PHIAVKVHNMVRCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 350.78, ALogP 1.72, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): COc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)s2)ccc1OC(F)F
InChIKey: AFWWJNLLWVVTRM-SMCANUKXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 766.62, ALogP 7.82, HBA 9, HBD 0, PSA 104.48, QED 0.08
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCC[C@H]1c1ccon1
InChIKey: SPTTYTGGUMNZPI-ZZDYIDRTSA-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 6.300000190734863)
Descriptors: MW 503.6, ALogP 3.85, HBA 7, HBD 1, PSA 104.7, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: GNRRLACDIBMRGO-MPNRVQBSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 993 nM (pChEMBL 6)
Descriptors: MW 396.25, ALogP 4.05, HBA 3, HBD 1, PSA 55.4, QED 0.59