lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1c(F)ccc(OCCNc2cccc(C(F)(F)F)c2)c1F
InChIKey: KFWDQMISBWIXMF-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ polymer assessed as dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.28, ALogP 3.57, HBA 3, HBD 2, PSA 64.35, QED 0.61
Compound (SMILES): C[C@H](Cc1nccn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: WJCARDRWLYFKTL-CQSZACIVSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 399.42, ALogP 4.95, HBA 3, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): O=C(N1CCC(n2cccc2)C1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: UFPMXQGYGRXWRX-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 501.63, ALogP 3.78, HBA 6, HBD 1, PSA 83.6, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1Br)Nc1ccc2c(c1O)S(=O)(=O)CC=C2
InChIKey: QMGRXJIKFXVJDM-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 409.26, ALogP 3.6, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(CC5CCOCC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: UQAZOEVWXTWRGH-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 425.53, ALogP 2.05, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIKey: LWNRNPDBDXGZSQ-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 460.52, ALogP 3.4, HBA 8, HBD 2, PSA 100.86, QED 0.47
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccsc1
InChIKey: VHSORKHQIDYNCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 354.44, ALogP 5.49, HBA 5, HBD 1, PSA 61.6, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2cc(=O)[nH]c3c(-c4ccc(Cl)cc4)c(C(F)(F)F)nn23)c(O)c1
InChIKey: ZYIHBRYLAOFJSD-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 430.77, ALogP 4.61, HBA 5, HBD 2, PSA 94.18, QED 0.49
Compound (SMILES): COc1ccc(-c2ncc(/C=C/C(=O)NO)s2)cc1
InChIKey: WYBKIGFJGCLTQB-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 276.32, ALogP 2.34, HBA 5, HBD 2, PSA 71.45, QED 0.51
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCCc2cnc[nH]2)n1
InChIKey: IJQKEUUDXLTMOB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.25, ALogP 3.43, HBA 7, HBD 3, PSA 96.34, QED 0.52
Compound (SMILES): C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
InChIKey: XGVJFXYBZSOQBA-CTVDGRRTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 0.2019 nM (pChEMBL 9.699999809265137)
Descriptors: MW 532.69, ALogP 5.53, HBA 8, HBD 2, PSA 105.4, QED 0.39
Compound (SMILES): O=C(CCS)Nc1ccccc1O
InChIKey: XBPAEUDVFCYFFZ-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 197.26, ALogP 1.65, HBA 3, HBD 3, PSA 49.33, QED 0.51
Compound (SMILES): CC1NC(=O)NC(=O)C1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: KTGFMEMNGDETSM-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 389.43, ALogP 1.6, HBA 5, HBD 3, PSA 113.6, QED 0.69
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2c(Br)cccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: OFUGSXYYDVNNEB-UZLBHIALSA-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 442.31, ALogP 2.51, HBA 3, HBD 4, PSA 94.22, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N2CCC[C@H]2C(=O)N[C@@H]2COC(=O)c3ccccc3CSC[C@H](C(=O)N(C)C)NC2=O)c(C(=O)O)s1
InChIKey: TWUXPSJXKNUNMK-NJYVYQBISA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 616.72, ALogP 1.52, HBA 9, HBD 3, PSA 162.42, QED 0.42
Compound (SMILES): Cn1c(Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIKey: LGCVZTAPKMDJBU-FQEVSTJZSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 608.01, ALogP 2.41, HBA 10, HBD 5, PSA 193.34, QED 0.16
Compound (SMILES): COc1cc(OC)c(NC(=O)Cc2nn(CC(=O)O)c(=O)c3ccccc23)cc1Cl
InChIKey: DUDPCONXMQGBNG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 431.83, ALogP 2.33, HBA 7, HBD 2, PSA 119.75, QED 0.59
Compound (SMILES): COc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1OC
InChIKey: KTRYMHRWJYJLMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 397.48, ALogP 2.65, HBA 7, HBD 2, PSA 88.61, QED 0.8
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cnn(-c3ccccc3)c2)(C2CC2)N1
InChIKey: JKIQYRBHOIZALY-KRWDZBQOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 339.36, ALogP 0.59, HBA 5, HBD 3, PSA 105.12, QED 0.69
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CC#N)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: JIGHMMXMOMJEDF-ACRUOGEOSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 616.97, ALogP 3.97, HBA 6, HBD 3, PSA 137.39, QED 0.31
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3nc(C4CC4)cs3)c2)COC1
InChIKey: SWDYFLRIWAMHRS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.49, ALogP 2.91, HBA 7, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1
InChIKey: OOSFLRHKSBTYIX-FVQHAEBGSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.49, ALogP 3.98, HBA 6, HBD 4, PSA 96.09, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(C=O)cc1[N+](=O)[O-]
InChIKey: GAIBXTKNUDDQMR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH3A1 assessed as reduction in NADPH production using 4-NBA and NADP+ as substrate by fluorimetric analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 222.24, ALogP 2.25, HBA 4, HBD 0, PSA 63.45, QED 0.44
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCCCCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: HTAAFDMUMXKSNA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 755.92, ALogP 5.52, HBA 10, HBD 3, PSA 213.78, QED 0.04
Compound (SMILES): CN(C)C(=O)CNCC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: DQGIZXQGAHKANM-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 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 415.46, ALogP 4.42, HBA 2, HBD 2, PSA 48.13, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1/C=C/c1cccc([N+](=O)[O-])c1)c1ccccn1
InChIKey: QIIQRJNXTHSTOO-VAWYXSNFSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.36, ALogP 4.41, HBA 4, HBD 1, PSA 85.13, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1N1CCC(NC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: GOYSNNOFAGJLMS-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as increase in calcium mobilization incubated for 2.5 hrs by cellular based FLIPR assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 468.36, ALogP 4.18, HBA 4, HBD 2, PSA 79.26, QED 0.6
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: BRFDPJYHCJVJEP-ZJOUEHCJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.51, ALogP 1.72, HBA 4, HBD 4, PSA 120.16, QED 0.37
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C3CCCCC3)cc2)NC1=O
InChIKey: WIMIUZAOKNILRU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 532.65, ALogP 5.97, HBA 8, HBD 4, PSA 135.09, QED 0.32
Compound (SMILES): CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: NKASPASNEFPXKJ-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 473.92, ALogP 4.48, HBA 8, HBD 4, PSA 130.46, QED 0.32
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3cccc(CN(C)C)c3)nc12
InChIKey: OAUPTPWFYFLHGE-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 364.5, ALogP 3.47, HBA 6, HBD 2, PSA 79.96, QED 0.6
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc(-n5cncn5)cc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: TUPRITQRUGZDCP-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 539.04, ALogP 5.29, HBA 7, HBD 1, PSA 97.52, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(NC(=O)COCC(=O)N(C)CC(=O)NC(C)(C)C)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: NJDHCZPTASLBSY-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 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 549.63, ALogP 3.16, HBA 8, HBD 2, PSA 131.98, QED 0.37
Compound (SMILES): N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2)C(=O)O
InChIKey: MLWDUALROUIIHS-DEOSSOPVSA-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 507.54, ALogP 4.35, HBA 5, HBD 4, PSA 121.52, QED 0.32
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2cccc(OCC(=O)OC(C)(C)C)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: QNTDVVLNONBUSF-GOBOWQCMSA-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 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 738.76, ALogP 4.76, HBA 9, HBD 3, PSA 172.92, QED 0.19
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCCC2)c1)c1cccnc1N1CCC2(CC1)CC2
InChIKey: ZRJGDGVYMIBQDL-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.61, ALogP 4.82, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COC(c1cccc(OC2CCN(C)CC2)c1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-c3ncco3)cc1)C2
InChIKey: DGESTSMOGJMOCD-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 560.68, ALogP 4.65, HBA 8, HBD 0, PSA 98, QED 0.31
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2ccccc2OC(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: IXNBJHAUSCIXQV-GKCIPKSASA-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 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 591.51, ALogP 3.84, HBA 6, HBD 3, PSA 122.83, QED 0.34
Compound (SMILES): CNC(=O)C(Nc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12)C1CC1
InChIKey: XXWICABUSJTLMQ-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 422.88, ALogP 3.13, HBA 6, HBD 4, PSA 122.7, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(C(=O)Nc2ccccc2Cl)C(c2ccccc2)C1
InChIKey: XRCJOYNWPJLMEA-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 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 469.37, ALogP 6.12, HBA 2, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(C(F)(F)F)cc4F)C3)n2)CC1
InChIKey: YVWJBZVZSGDVLG-SFHVURJKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 561.59, ALogP 3.88, HBA 8, HBD 3, PSA 105.31, QED 0.37
Compound (SMILES): COc1ccc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)nn1
InChIKey: HEHOGXMZJOOBLE-MHZLTWQESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.54, ALogP 5.18, HBA 8, HBD 1, PSA 90.64, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)c2cnc(NS(=O)(=O)CCO)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: ITPISVMTFCMOAY-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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 566.64, ALogP 2.18, HBA 10, HBD 3, PSA 153.54, QED 0.43
Compound (SMILES): O=C(C(CNCC1CCC1)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: FUCGLGZRRMHMAO-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 523.66, ALogP 2.77, HBA 6, HBD 1, PSA 88.18, QED 0.54
Compound (SMILES): CN(C)c1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: PKDWWYHNKYEKTE-MQYXYMALSA-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 432.53, ALogP 2.54, HBA 8, HBD 3, PSA 113.32, QED 0.44
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5ccc(O)cc5)nc43)CC2)c1
InChIKey: PVRSVOPIMLSVTK-MAEOIBBWSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 458.52, ALogP 4.16, HBA 8, HBD 3, PSA 128.18, QED 0.41
Compound (SMILES): O=C(c1ccco1)N1CCN(C2CC(=O)N(c3cccc(-c4cccc(F)c4)c3)C2)CC1
InChIKey: IEXPCWFLZGFRIA-UHFFFAOYSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 433.48, ALogP 3.65, HBA 4, HBD 0, PSA 57, QED 0.63
Compound (SMILES): O=C(CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12)NCCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: IVICRPGKKOLGDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST fusion tagged human BTK expressed in baculovirus expression system using FAM-P2 peptide solution as substrate incubated for 10 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 2203.5 nM (pChEMBL 5.659999847412109)
Descriptors: MW 897.34, ALogP 3.74, HBA 15, HBD 5, PSA 241.5, QED 0.03
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5cc(Br)ccc5o4)n3)cc1)CC2
InChIKey: BMLQPDGIGJKFQV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 767.64, ALogP 6.09, HBA 12, HBD 1, PSA 143.07, QED 0.16
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2OC)n3C(C)C)cc1
InChIKey: WYTPFYCHQCBPMT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at N-terminal GST tagged human RORgamma LBD using fluorescein-D22 as coactivator incubated for 60 mins by Lanthascreen TR-FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 504.65, ALogP 5.55, HBA 5, HBD 1, PSA 77.4, QED 0.32
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: PBYMTHRPQMFQSZ-LJWNLINESA-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 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 732.8, ALogP -1.7, HBA 11, HBD 6, PSA 262.83, QED 0.16
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCCCCCCC)OC(=O)[C@H](CCCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(CC)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)C)C(C)(C)c3c2ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc32)NC1=O
InChIKey: FICXIENSVIWZLA-BHZGEQHOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using fluorometric substrate measured after 60 mins by FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1538.97
Compound (SMILES): CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(CC)CC4)cn3)ncc2F)c2cccnc21
InChIKey: UDBGEYDMPMCZES-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 502.6, ALogP 4.52, HBA 8, HBD 1, PSA 92.07, QED 0.4
Compound (SMILES): O=C(NCc1cnc2cc(CNCC34CC(F)(C3)C4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: FJZMSSQZIGPESC-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 8.210000038146973)
Descriptors: MW 446.49, ALogP 2.48, HBA 6, HBD 3, PSA 104.18, QED 0.4
Compound (SMILES): COc1ccc(CCNC(=N)N/N=C/c2c[nH]c3c(C)cc(OC)cc23)cc1
InChIKey: SQSDLBOSEXKJHI-DHRITJCHSA-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 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 379.46, ALogP 3.18, HBA 4, HBD 4, PSA 94.52, QED 0.29
Compound (SMILES): C=CC(=O)NCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
InChIKey: UESFTOZETBVBMM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant full length FAK incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 549.04, ALogP 2.93, HBA 8, HBD 4, PSA 131.59, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCN(C(C)=O)C4)cc1
InChIKey: GADMQTPISFEKAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 538.65, ALogP 4.13, HBA 9, HBD 1, PSA 106.67, QED 0.27
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2o1
InChIKey: OCCHEMPUDVTSBN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.26, ALogP 4.3, HBA 5, HBD 0, PSA 82.58, QED 0.39
Compound (SMILES): COc1cc(OC)cc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)c1
InChIKey: QTZGCTNEXDQSIT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 408.46, ALogP 5.44, HBA 6, HBD 1, PSA 80.06, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2OC1O)OCc1ccccc1
InChIKey: SHSWGVYDDDLDDL-NTETXRHWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.5, ALogP 2.96, HBA 5, HBD 3, PSA 96.89, QED 0.52
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: YPKYJTRJKONDKY-PMERELPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 577.64, ALogP 6.65, HBA 7, HBD 1, PSA 125.93, QED 0.16
Compound (SMILES): C[C@H]1CCN1c1ccc2ccc(OCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: AWFFUNJVTLONBV-IBGZPJMESA-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 505.63, ALogP 5.78, HBA 8, HBD 1, PSA 94.98, QED 0.31
Compound (SMILES): C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
InChIKey: BWYQXHSITMJOOM-CTVDGRRTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 0.6257 nM (pChEMBL 9.199999809265137)
Descriptors: MW 572.71, ALogP 5.17, HBA 10, HBD 2, PSA 126.99, QED 0.29
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cc(F)cc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIKey: WLEHGLLJRPXQCR-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 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 547.7, ALogP 4.11, HBA 7, HBD 4, PSA 123.66, QED 0.39
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(F)c(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
InChIKey: ZYRMSHAGABTCLH-LRHLLKFHSA-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 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 724.61, ALogP 7.16, HBA 8, HBD 0, PSA 104.48, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccc(cc2)OC/C=C/COc2cccc(c2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)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)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: BKSKEQRAMVWQBB-XKAFMRQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1618.96
Compound (SMILES): Cc1cc(NC(=O)c2cc(F)c(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: KKXFFLWDIIWNGY-GOSISDBHSA-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 562.67, ALogP 2.52, HBA 9, HBD 3, PSA 136.99, QED 0.44
Compound (SMILES): CCCCc1cc(C)cc(Oc2cccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: ZPTYIXPRQPUDLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 405.55, ALogP 5.02, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)Cn2sc3ccccc3c2=O)C(=O)N1
InChIKey: XOGZDQLUXYUUJN-ZLNRFVROSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 639.76, ALogP 1.22, HBA 10, HBD 2, PSA 147.12, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)c1
InChIKey: DKVBLUHWKJEXQR-BJHJDKERSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.87, ALogP 3.44, HBA 7, HBD 2, PSA 107.95, QED 0.65
Compound (SMILES): CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: KFBIOFLFOZCHBZ-MRXNPFEDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 4.217 nM (pChEMBL 8.380000114440918)
Descriptors: MW 538.57, ALogP 6.38, HBA 7, HBD 2, PSA 105.82, QED 0.27
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/OCc1ccc(C(N)=O)cc1
InChIKey: FZUFZTYGQVRGLI-JNTADVBHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 564.38, ALogP -1.73, HBA 12, HBD 6, PSA 245.36, QED 0.14
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: AEUPTFPGPNPFKY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 562.8, ALogP 7.19, HBA 4, HBD 1, PSA 42.58, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2CCO)cc1
InChIKey: UEDHBSMZUFBJAV-SFHVURJKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 403.5, ALogP 1.04, HBA 5, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: LWHLXGYSDDYOMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 534.58, ALogP 4.74, HBA 9, HBD 2, PSA 120.26, QED 0.19
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: GSFVZKHXMOGKQL-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 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 494.64, ALogP 3.52, HBA 8, HBD 3, PSA 102.85, QED 0.54
Compound (SMILES): N#Cc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: IGSUFVWRYGOCGD-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.52, ALogP 2.7, HBA 5, HBD 1, PSA 93.51, QED 0.74
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[nH]c1
InChIKey: KFYSNBJEMOGYLQ-PDTFPAPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 435.52, ALogP 2.08, HBA 5, HBD 4, PSA 97.82, QED 0.59
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C(O)C(F)(F)F)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: ZBKMPJWMOVYTJH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.44, ALogP 4.1, HBA 6, HBD 1, PSA 80.48, QED 0.51
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: GCMJSZJKRHEJED-VABKMULXSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 664.07, ALogP 4.87, HBA 6, HBD 3, PSA 122.83, QED 0.26
Compound (SMILES): Cc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H]2C(=O)NC[C@H]2O)cc1F
InChIKey: SEJLRHIQOOCFQG-NQIIRXRSSA-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 395.43, ALogP 2.19, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN[C@H](CCO)C2)cc1
InChIKey: ICYLNMSMBLVLBJ-LLVKDONJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 571.6 nM (pChEMBL 6.239999771118164)
Descriptors: MW 313.38, ALogP -0.87, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\CCC(=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: NGTBYLLVBXHJSP-ZOEZQVHQSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1165.4
Compound (SMILES): [2H]c1ccc2c(N3C[C@H](CN4CC5(C4)OCc4cc(N6C[C@H]7NCCO[C@@H]7C6)cnc45)O[C@H](C)C3)ccc(C#N)c2n1
InChIKey: RBFYADJEFGNDEK-PVROUYRZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK-Blue hTLR7 cells assessed as inhibition of TLR7 by cell based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 553.67, ALogP 2.01, HBA 10, HBD 1, PSA 99.01, QED 0.52
Compound (SMILES): CC(C)C[C@@H](CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: LXNKBMPNEPKMTQ-QVQKUNCASA-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 = 12.63 nM (pChEMBL 7.900000095367432)
Descriptors: MW 4185.77
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CCC3)CC2)c1
InChIKey: ADHXWNDCRHLFPI-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 544.72, ALogP 3.76, HBA 8, HBD 4, PSA 136.55, QED 0.39