lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)n1
InChIKey: QNRPWEOMBHUPJO-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 = 315 nM (pChEMBL 6.5)
Descriptors: MW 443.57, ALogP 3.35, HBA 6, HBD 2, PSA 99.6, QED 0.74
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1cccc(OCCCN2CCCCC2)c1)c1ccccc1
InChIKey: FZFUFDLWPBMLNG-FLWNBWAVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by competitive binding assay
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 441.62, ALogP 7.02, HBA 3, HBD 1, PSA 32.7, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C(C)(C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: YBVQFDNCRLKRJX-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 592.71, ALogP 4.17, HBA 8, HBD 3, PSA 127.76, QED 0.42
Compound (SMILES): O=c1cc(-c2ccccc2O)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2[nH]1
InChIKey: IWXZISFDQZXQED-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.76, ALogP 4.73, HBA 4, HBD 2, PSA 70.39, QED 0.51
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(C)c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: HVFWNIHAHFERFC-IRCUZVAFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 45 mins in presence of biotinylated-NAD+ by microplate reader analysis
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 568.68, ALogP 4.86, HBA 8, HBD 3, PSA 142.36, QED 0.27
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3cccc(S(N)(=O)=O)c3)c(C#N)c(-c3cc(OC)ccc3OC)n2)cc1
InChIKey: STBUOKWLXXNCFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 591.67, ALogP 4.41, HBA 11, HBD 2, PSA 166.52, QED 0.14
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4cccs4)cc3F)n2)cc1
InChIKey: CUOLVYDXRWSRCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 405.43, ALogP 5.84, HBA 6, HBD 2, PSA 73.63, QED 0.44
Compound (SMILES): C#CCCCCCCCCCCCCCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N
InChIKey: QJJWUMNCPGFOJB-GJFSDDNBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin iodide as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 535.67, ALogP 6.46, HBA 8, HBD 2, PSA 125.38, QED 0.1
Compound (SMILES): Cn1c(Nc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: JISZZQXBQRQXGX-KRWDZBQOSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of C-terminal His-tagged human MTHFD2 (36 to 350 residues) expressed in insect cells using tetrahydrofolate as substrate preincubated for 10 min in presence of NAD+ followed by addition of substrate and further incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.5, ALogP 0.88, HBA 10, HBD 4, PSA 177.55, QED 0.25
Compound (SMILES): Nc1nc2cc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)ccc2cc1Br
InChIKey: DXWONJTWVKDQLJ-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 462.31, ALogP 3.87, HBA 8, HBD 2, PSA 117.76, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)C(C)(C)C)o2)cc1
InChIKey: YYAFSMMXPGJTNN-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 3.72, HBA 4, HBD 2, PSA 88.41, QED 0.84
Compound (SMILES): Cc1cn(C)c(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
InChIKey: JDOLQEBNMDCXMI-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 435.53, ALogP 1.87, HBA 6, HBD 1, PSA 87.54, QED 0.74
Compound (SMILES): CCOc1cccc(-c2ccc3c(NC(=O)C4CCCCC4)n[nH]c3c2)c1
InChIKey: YEKAZGTWUXAELH-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 363.46, ALogP 5.15, HBA 3, HBD 2, PSA 67.01, QED 0.66
Compound (SMILES): CCOc1cc(CNC(=O)c2ncoc2-c2ccc(OC)cc2)cc(OCC)c1OCC
InChIKey: KESODISIYIYWQQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation measured after 48 hrs by spectrophotometry
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 440.5, ALogP 4.48, HBA 7, HBD 1, PSA 92.05, QED 0.47
Compound (SMILES): C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3ccnc3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIKey: SPGCZPRJFNDULR-WINIVTDRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 556.07, ALogP 5.44, HBA 7, HBD 1, PSA 97.94, QED 0.36
Compound (SMILES): CN(C)C[C@@H]1OCCc2ccsc21
InChIKey: YMIRSMZJILLWTJ-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 197.3, ALogP 1.92, HBA 3, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
InChIKey: WJSBPAZKQYZPAE-AWEZNQCLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 478.45, ALogP 2.59, HBA 5, HBD 1, PSA 78.41, QED 0.59
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCC(=O)N(C)CC(=O)NC3CCCCC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: QYCBCBFKKVUXAC-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 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 559.67, ALogP 4.45, HBA 7, HBD 2, PSA 122.75, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIKey: RMOCEFSULFUIQQ-WHKBIWEFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 3511.89
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)O)ncc2=O)C2(CCCC2)C1
InChIKey: JSAFIRHPPSSGEY-YDONVPIESA-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 459.59, ALogP 3.07, HBA 6, HBD 2, PSA 112.73, QED 0.68
Compound (SMILES): Cc1cccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc2)c1
InChIKey: JRWHSEGKOORPND-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.37, ALogP 4.22, HBA 2, HBD 2, PSA 61.96, QED 0.71
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cccn6nccc56)CC4)ccc3C2=O)C(=O)N1
InChIKey: WKTQIWWGRFAUCD-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 457.53, ALogP 2.47, HBA 6, HBD 1, PSA 87.02, QED 0.61
Compound (SMILES): CCCCC#Cc1ccc(NC2CCOC2)c(C(N)=O)c1
InChIKey: YEWIRMCWPUWXGU-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 286.38, ALogP 2.53, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ncccc2O)c2ccccc2n1
InChIKey: LYUVRHKEXMYJHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.46, ALogP 5.13, HBA 5, HBD 2, PSA 70.93, QED 0.51
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1ccc2ccccc2c1
InChIKey: YHEJFEJJFPIYNO-KRWDZBQOSA-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 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 308.38, ALogP 1.79, HBA 3, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): Cc1ccc(N(C)c2ccc3n[nH]c(=O)n3n2)cc1
InChIKey: OXHGFJDPGZXTDW-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 = 990 nM (pChEMBL 6)
Descriptors: MW 255.28, ALogP 1.49, HBA 5, HBD 1, PSA 66.29, QED 0.75
Compound (SMILES): C=C(/N=C(\C)NCCCc1nnc(N)s1)NCCCCCCCCN
InChIKey: UMPJUSDGMGTAAB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 367.57, ALogP 2.42, HBA 7, HBD 4, PSA 114.24, QED 0.23
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3c(Nc4cccc5ncccc45)c(=O)c3=O)CC2c2ccccc2)cc1OC
InChIKey: IWJIEXHVBIFHNI-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 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 548.6, ALogP 4.3, HBA 8, HBD 1, PSA 101.07, QED 0.3
Compound (SMILES): CC1CCN1Cc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: SDZSWRDDUPHAAY-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 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.47, ALogP 2.7, HBA 5, HBD 2, PSA 82.5, QED 0.54
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(C(=O)NO)cc2)c2nc(-c3ccco3)nn12
InChIKey: MAKQWFNACRCLGJ-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 = 137.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 404.39, ALogP 1.68, HBA 10, HBD 3, PSA 149.39, QED 0.3
Compound (SMILES): CNc1ccc2cc(F)c(OCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: LGIFYFFVEIDMES-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 483.55, ALogP 5.36, HBA 8, HBD 2, PSA 103.77, QED 0.33
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCOCCN(C)C)ncc2c1
InChIKey: XXYVYULKAZLNBS-INIZCTEOSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.58, ALogP 3.49, HBA 8, HBD 4, PSA 102.77, QED 0.3
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCC(F)(F)CC2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: DYAMAWXDLPLVOM-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 490.58, ALogP 4.13, HBA 5, HBD 1, PSA 82.61, QED 0.68
Compound (SMILES): NC(=O)C(CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: LYYRCFQLSIHZSG-LCFGVNGGSA-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 6.6020002365112305)
Descriptors: MW 431.41, ALogP 2.71, HBA 3, HBD 4, PSA 108.21, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)OC(C)CC2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: MUJIRCPMFMTRQR-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.34, ALogP 3.34, HBA 3, HBD 2, PSA 71.19, QED 0.86
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(O)(c2ccc(Cl)c(Cl)c2)C(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: TTZGJTZNEXGRHI-VZAFDWCOSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 674.42, ALogP 4.39, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)C(C)(C)N)CC4)n1
InChIKey: DRUQDUIYXQYJQO-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 463.37, ALogP 2.61, HBA 5, HBD 3, PSA 109.04, QED 0.55
Compound (SMILES): C[C@@H]1[C@@H](C)[C@@H]2CN(C)C[C@@]23C(=O)O[C@H](C)[C@H]3[C@H]1/C=C/c1ccc(-c2ccccc2C#N)cn1
InChIKey: IQLDSQMKYNOLSY-NMEDCDPJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR-1 expressed in HEK293 cells assessed as reduction in TRAP induced calcium signal at 3 uM by FLIPR analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 441.58, ALogP 4.64, HBA 5, HBD 0, PSA 66.22, QED 0.65
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2ccccc2F)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: ACSZRZYDYCQMQJ-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.36, ALogP 3.38, HBA 6, HBD 2, PSA 131.55, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)[C@@H](C)C2)cc1
InChIKey: LKIIXSUVDSDCMG-INIZCTEOSA-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 475.55, ALogP 2.56, HBA 10, HBD 1, PSA 115.54, QED 0.45
Compound (SMILES): CC(C)CC1(C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4F)cc3=O)C(C)(C)C2)CC1
InChIKey: PWGVUYCSNYSGCK-UHFFFAOYSA-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 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 455.57, ALogP 3.87, HBA 5, HBD 1, PSA 75.43, QED 0.72
Compound (SMILES): C[C@@H](Cc1nncn1C)c1ccnc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YJGCXURQSUGWTC-LBPRGKRZSA-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 401.39, ALogP 3.74, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C(F)(F)F)c1OC(C)(C)C(=O)O
InChIKey: DGNSAATWNZSFAE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 519.4, ALogP 4.55, HBA 7, HBD 1, PSA 95.58, QED 0.46
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4ccc5c(N)nc(NC)nc54)c3)cc2n1
InChIKey: KHZRCGWBSNROJT-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 426.48, ALogP 3.61, HBA 9, HBD 3, PSA 115.8, QED 0.38
Compound (SMILES): CN(Cc1cccnc1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: PVLRVNSTLFGKLD-UHFFFAOYSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.6, ALogP 3.55, HBA 6, HBD 1, PSA 91.56, QED 0.59
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(S(=O)(=O)NC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
InChIKey: GOBQSCBEINUNFL-LPHAKTNPSA-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 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 770.69, ALogP 5.44, HBA 10, HBD 1, PSA 147.41, QED 0.11
Compound (SMILES): CC(C)(C)c1cc2c(Oc3ccccc3F)ncnc2s1
InChIKey: DGYFXKGCJGKPKH-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 302.37, ALogP 4.92, HBA 4, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): COc1cnc(C#N)c(-c2cn(Cc3ccc4cc(CNCC56CC(C5)C6)[nH]c4c3)nn2)c1
InChIKey: MNTXVOJQUOFQEA-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 < 6.1 nM (pChEMBL 8.21500015258789)
Descriptors: MW 439.52, ALogP 3.64, HBA 7, HBD 2, PSA 104.44, QED 0.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YNLXYRNJXIPQLS-KFAMUQCISA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1462.75
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CC(F)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: RXTAUJNARBEULM-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 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 468.58, ALogP 3.45, HBA 7, HBD 3, PSA 93.62, QED 0.57
Compound (SMILES): Cc1c(NC(=O)c2cccc(CNCCO)n2)cccc1-c1ccccc1
InChIKey: FXKJPVDWOHOSSG-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/PDL1 protein-protein interaction (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 361.45, ALogP 3.39, HBA 4, HBD 3, PSA 74.25, QED 0.56
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCCNC(=O)CC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1
InChIKey: WJZDNECTVMILSV-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 614.84, ALogP 5.69, HBA 7, HBD 2, PSA 110.91, QED 0.23
Compound (SMILES): CNCC1OCCc2ccsc21
InChIKey: ABDDQTDRAHXHOC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 183.28, ALogP 1.58, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)OC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIKey: PFXYJAAQIIOGIT-WUXMJOGZSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 581.33, ALogP 6.44, HBA 7, HBD 1, PSA 90.29, QED 0.36
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(OC)c2)n1
InChIKey: DRBHUGDRIPBTOO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 316.36, ALogP 3.73, HBA 5, HBD 1, PSA 70.83, QED 0.79
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: OUFAYKGKTMSQCM-JBACZVJFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 634.99, ALogP 2.93, HBA 6, HBD 4, PSA 156.69, QED 0.25
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: ZBMZKRBRULTTHZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.48, ALogP 6.97, HBA 2, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): OCc1ccn(-c2ccc(Nc3cc4nc(NC5CCNCC5)ccc4cn3)c(F)c2)n1
InChIKey: UCAUIDINMHWADR-UHFFFAOYSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.49, ALogP 3.35, HBA 8, HBD 4, PSA 99.92, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)Nc1ccc2c(c1O)S(=O)(=O)CCC2
InChIKey: NCNRPELCXINKDJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.27, ALogP 4.06, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)C5CCCC5)CC4)nc(NCc4ccc(OC)cc4)nc32)CC1
InChIKey: NRJMJHJFKBVQNP-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 589.79, ALogP 3.31, HBA 10, HBD 1, PSA 94.89, QED 0.36
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(OC)cc3)nc12
InChIKey: KAHQPQWBEZDATE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.43, ALogP 3.42, HBA 6, HBD 2, PSA 85.95, QED 0.64
Compound (SMILES): CC(CO)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCOCC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: CPZFXVKBWJXSTH-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 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 496.61, ALogP 2.1, HBA 9, HBD 4, PSA 123.08, QED 0.44
Compound (SMILES): Cc1c(Nc2ncc3ccc(C4(C#N)CC4)cc3n2)cnn1C1CCOCC1
InChIKey: KBGOHRGLARPVAO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant N-terminal GST-fused LRRK2 G2109S mutant (970 to 2527 residues) (unknown origin) preincubated with enzyme for 15 mins followed by fluorescein-labeled LRRKtide peptide substrate and ATP addition for 90 mins by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 374.45, ALogP 3.79, HBA 7, HBD 1, PSA 88.65, QED 0.75
Compound (SMILES): CC(Sc1nccn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChIKey: IPYWRCQEUYVOBC-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: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.5, ALogP 5.07, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): CCNC(=O)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: XIBRPXNXDZQLMO-MQMHXKEQSA-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 401.43, ALogP 5.06, HBA 1, HBD 3, PSA 56.92, QED 0.55
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4cn(C(C)C)c5ncccc45)n3)nc2)CC1
InChIKey: XDDTXXUNFPYDOF-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 456.6, ALogP 4.35, HBA 8, HBD 1, PSA 75, QED 0.44
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CSc2nc(NCc3ccc(C(F)(F)F)cc3)c3cccn3n2)cc1
InChIKey: YBSCFLNOPNXGGT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.58, ALogP 6.63, HBA 7, HBD 3, PSA 97.34, QED 0.11
Compound (SMILES): O=C(N1CCC(C(F)(F)F)C1)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: DZHWBWUTSHGSQV-GBAXHLBXSA-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 504.55, ALogP 3.91, HBA 5, HBD 1, PSA 78.67, QED 0.69
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1N
InChIKey: AIJFMSUYFOANCM-CBLPJQPBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 375.4, ALogP -2.52, HBA 8, HBD 5, PSA 174.2, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(C(O)(CO)C(F)(F)F)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: BERIQXZPICWUTQ-SMFUYQKNSA-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 = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 535.57, ALogP 3.08, HBA 8, HBD 3, PSA 111.05, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2ccc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: NEIFXYGUJVPEQD-PSXMRANNSA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 515.63, ALogP 5.05, HBA 6, HBD 2, PSA 89.39, QED 0.56
Compound (SMILES): C[C@H](Cc1nnco1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: RUGDFBXYXWCOEQ-GFCCVEGCSA-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 387.36, ALogP 4.6, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): C[C@H](Cc1nncs1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: ZXDUNMAAQFZBCN-GFCCVEGCSA-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 403.43, ALogP 5.06, HBA 4, HBD 0, PSA 46.09, QED 0.61
Compound (SMILES): CC1(O)CCCN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)C1
InChIKey: IPRXKULVNWXULX-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 = 136.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 508.67, ALogP 3.64, HBA 8, HBD 4, PSA 113.85, QED 0.45
Compound (SMILES): CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Cc2cccc(-c3ccc(Cl)cc3)c2)=C(C)C1=O
InChIKey: MLJVGAYSVYMPSB-MSUKGTQXSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of human PRMT7 in HEK293T cells assessed as reduction in HSP70 methylation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 787.38, ALogP 6.11, HBA 12, HBD 3, PSA 173.76, QED 0.1
Compound (SMILES): CCNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(Cl)c2)n1
InChIKey: BPAHLMUPCSONJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 334.81, ALogP 4.77, HBA 4, HBD 1, PSA 61.6, QED 0.75
Compound (SMILES): Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccccc3Cl)C(c3ccccc3)C2)c(=O)c1=O
InChIKey: KTFGXJPZAYHTFO-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 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 500.99, ALogP 5.08, HBA 5, HBD 2, PSA 81.75, QED 0.37
Compound (SMILES): O=C(O)[C@@H]1CCCCN1Cc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: QXMPWHNIMXHSSD-LJAQVGFWSA-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 blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 662.97, ALogP 7.9, HBA 7, HBD 1, PSA 97.92, QED 0.16
Compound (SMILES): Cc1c(C(=O)Nc2cccc(/N=N/c3ccccc3)c2)nn(CCCCCO)c1-c1ccccc1
InChIKey: BLXCDDXHZGXKFR-NVQSTNCTSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 467.57, ALogP 6.69, HBA 6, HBD 2, PSA 91.87, QED 0.2
Compound (SMILES): C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIKey: HHVQGYXVCNMVPF-NSYGIPOTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 591.5, ALogP 5.49, HBA 8, HBD 1, PSA 110.83, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VDHCRROJIVFVLM-BCHBBXIYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.08318 nM (pChEMBL 10.079999923706055)
Descriptors: MW 1995.38
Compound (SMILES): CCCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: OAYXEXMIYBSFMQ-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 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 450.6, ALogP 4.68, HBA 4, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1
InChIKey: MRLQKSQBLOFNLZ-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.61, ALogP 4.01, HBA 9, HBD 3, PSA 121.51, QED 0.26
Compound (SMILES): N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(CCCN)CC5)ccc4c3)c2c1
InChIKey: BUGVQNZMIPEMTK-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 492.63, ALogP 4.02, HBA 6, HBD 2, PSA 98.28, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)CC2)n1
InChIKey: IUTSIFXUOSRFSY-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 560.7, ALogP 3.48, HBA 8, HBD 3, PSA 127.76, QED 0.45
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NC5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)nc4[nH]ccc34)cn2)C1
InChIKey: XKYDUBODDYBCNZ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization assay
Measurement: IC50 = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 775.9, ALogP 3.76, HBA 12, HBD 4, PSA 211.1, QED 0.14
Compound (SMILES): O=C(NCCCn1ccnc1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: RIGHCDSORZCRDE-UHFFFAOYSA-N
Target: Spermine oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWM0
Assay: HyPerBlu SMOX enzymatic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.49, ALogP 4.08, HBA 6, HBD 1, PSA 77.11, QED 0.4
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5C[C@@H](F)[C@@H](F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: WNAYBKLCWMXSEO-ZRZAMGCNSA-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 547.53, ALogP 4, HBA 6, HBD 0, PSA 63.49, QED 0.44
Compound (SMILES): C=CC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(N2CC(CN3CCC([C@@](CN4CCC4)(c4cccc(F)c4)[C@H]4CCC[C@@H]4NC(=O)OC)CC3)(OC)C2)cc1
InChIKey: HFHVSSGMYSWPIR-SZDLQPMWSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 793.02, ALogP 4.07, HBA 9, HBD 1, PSA 114.97, QED 0.3
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc3c(cnn3-c3ccccc3)c2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: CRTSTOPZTHFKTM-BSXJZHEVSA-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 567.69, ALogP 3.35, HBA 8, HBD 2, PSA 108.52, QED 0.39
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cscn5)CC4)ccc3C2=O)C(=O)N1
InChIKey: YOYSGXAVHVOHAU-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 424.53, ALogP 2.28, HBA 6, HBD 1, PSA 82.61, QED 0.76