lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC3CCOCC3)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: RCWQLOQZSODRLU-MHZLTWQESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.68, ALogP 5.96, HBA 6, HBD 1, PSA 80.1, QED 0.33
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccccc2F)c1
InChIKey: YJCRRVGQXCVCRC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 18580 nM (pChEMBL 4.730000019073486)
Descriptors: MW 288.28, ALogP 2.56, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): CCN(C(=O)c1ccc(-n2cc(C(=O)O)cn2)nc1)C1CCCCC1
InChIKey: FBCXPGVRLWMKPH-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 342.4, ALogP 2.76, HBA 5, HBD 1, PSA 88.32, QED 0.9
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)ncn3C)cc1
InChIKey: KVJDSGVALDHMRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 254.29, ALogP 2.72, HBA 5, HBD 1, PSA 51.97, QED 0.78
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(C)c(OCc3ccc(B(O)O)cc3)c(C)c2)[C@H]1NC(C)=O
InChIKey: KAKJLFWSURVVHK-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 552.48
Compound (SMILES): Cc1nn(C)c2c(F)c(Cc3cccc(OC4CCN(Cc5nc6ccc(C(=O)O)nc6n5C[C@@H]5CCO5)CC4)n3)ccc12
InChIKey: GAFBZFPMCNZXKX-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 599.67, ALogP 4.28, HBA 10, HBD 1, PSA 120.42, QED 0.26
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: UHYUYJPGCLWAHM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 476.5, ALogP 4.56, HBA 9, HBD 2, PSA 132.95, QED 0.38
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2cccc(C#N)c2)c(CN2CC[C@H](O)C2)cc1Cl
InChIKey: IGDVKVIZNYXQOA-YXQUNVLPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 549.11, ALogP 7.6, HBA 4, HBD 1, PSA 56.49, QED 0.25
Compound (SMILES): COc1ccc(-c2cc(NCCOCCO)n3ncc(-c4ccccc4)c3n2)cc1
InChIKey: JRIQPKRXUGFKSG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 404.47, ALogP 3.49, HBA 7, HBD 2, PSA 80.91, QED 0.42
Compound (SMILES): Cc1nc(-c2ccc(OCC3CC3)c(Br)c2)sc1C(=O)O
InChIKey: GEVSXROAODPPPK-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 368.25, ALogP 4.37, HBA 4, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): FC(F)(F)c1cccc(-c2cnn3c(N4CCOCC4)cc(-c4ccccc4)nc23)c1
InChIKey: RJFOUHFRAAKNSO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 424.43, ALogP 4.92, HBA 5, HBD 0, PSA 42.66, QED 0.47
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(CCc2nnn[nH]2)cn1)CC1CC1
InChIKey: PFYAWAABCNNTAX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 517.62, ALogP 3.23, HBA 7, HBD 2, PSA 133.83, QED 0.31
Compound (SMILES): CCOC(=O)n1ccc(-c2cccc(C(C)(C)NC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c2)n1
InChIKey: OJVMSGSTLSLTPI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH extracted form Escherichia coli BL21 (DE3)pDIA17 assessed as formation of NADH
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.9, ALogP 5.17, HBA 7, HBD 2, PSA 128.39, QED 0.38
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](CC(N)=O)c1ccc(Cl)cc1
InChIKey: CYNQOOTUOIGJQH-UIFIKXQLSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL1 (unknown origin) by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.93, ALogP 3.73, HBA 4, HBD 2, PSA 98.65, QED 0.63
Compound (SMILES): CN(CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIKey: WHTDGIGOVIXEDR-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to N-terminal 6Hits-tagged/TEV-fused human wildtype TRAP1 extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Kd = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 850.1, ALogP 8.75, HBA 3, HBD 0, PSA 35.79, QED 0.07
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)CC1
InChIKey: IDXOSVOMFWVEFR-IYARVYRRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.58, ALogP 3.21, HBA 7, HBD 2, PSA 84.31, QED 0.63
Compound (SMILES): CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: STFVYAJGJJYSEC-OALUTQOASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.5, ALogP 3.02, HBA 3, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): CC(=O)c1ccc(N/N=N/c2ccc(S(=O)(=O)NC(=N)N)cc2)cc1
InChIKey: LZPKQYXHKMMVOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA I assessed as inhibition constant
Measurement: Ki = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 360.4, ALogP 2.17, HBA 6, HBD 4, PSA 149.86, QED 0.2
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(C(F)(F)F)cc6)c5=O)cc4)c3c2-c2cccc(N)c2)cn1
InChIKey: SFMADZBJMFIDOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 2393 nM (pChEMBL 5.619999885559082)
Descriptors: MW 666.62, ALogP 6.43, HBA 11, HBD 2, PSA 148.02, QED 0.19
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)cc1
InChIKey: VNOSJFAZXUONQK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.48, ALogP 4.68, HBA 5, HBD 4, PSA 109.97, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIKey: CSHTWFXSTZJQJF-KCHLEUMXSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 776.59, ALogP 5.82, HBA 6, HBD 3, PSA 136.48, QED 0.18
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1cnc(C#N)nc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JHWNACHVIRMLQZ-XWTGJVNOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type Androgen receptor in human LNCaP cells in presence of R1881
Measurement: IC50 = 955.1 nM (pChEMBL 6.019999980926514)
Descriptors: MW 485.47, ALogP 2.28, HBA 8, HBD 2, PSA 129.17, QED 0.66
Compound (SMILES): Cc1ccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)cc1CS(C)(=O)=O
InChIKey: QXBWYVCMKYHWQB-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 450.56, ALogP 3.76, HBA 6, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CC2CCN1CC2)c1ncc(-c2ccccc2)[nH]1
InChIKey: YIUVDVMQZOKCKD-OWJIYDKWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 436.6, ALogP 4.65, HBA 4, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(NCc3oc(S(C)(=O)=O)cc(=O)c3O)cc2)cc1
InChIKey: ZJHDEMBJNFGRMV-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.47, ALogP 2.39, HBA 7, HBD 3, PSA 125.71, QED 0.55
Compound (SMILES): C=C(C)C1CCC(C)=CC1O
InChIKey: OLAKPNFIICOONC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human CB1 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrophotometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 152.24, ALogP 2.28, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccc3c(c2)CCO3)c1
InChIKey: CHBJJCOAUBZRBZ-DAFODLJHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 310.31, ALogP 2.92, HBA 4, HBD 2, PSA 83.83, QED 0.67
Compound (SMILES): COc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ccc3c2cc1OCCCN1CCCCC1)OCO5
InChIKey: KXGYYESUSNEAJH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 531.65, ALogP 4.86, HBA 8, HBD 0, PSA 65.4, QED 0.23
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cn[nH]c2)cc(-c2cccs2)c1
InChIKey: PSPQLNMEUCBJRX-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.63, ALogP 5.55, HBA 5, HBD 2, PSA 70.25, QED 0.33
Compound (SMILES): Cc1cc(-c2c[nH]c(N)n2)ccc1CNC(=O)Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: GBVNBEYQYZUVLM-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 475.57, ALogP 3.63, HBA 5, HBD 4, PSA 129.97, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(-c2cc(Cn3cc(OC)c(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)ccc2F)cc1
InChIKey: VVXKHULXONGLLN-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 544.97, ALogP 4.37, HBA 8, HBD 1, PSA 103.93, QED 0.33
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1ccc2ncoc2c1
InChIKey: HSBOKDQOGNQOLT-SNNLMFDCSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 563.59, ALogP 6.15, HBA 5, HBD 4, PSA 129.12, QED 0.18
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3cnccn3)nc(N)c2cn1
InChIKey: PQSSDPYTYIGHKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 332.37, ALogP 2.45, HBA 8, HBD 2, PSA 107.43, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCN(C(=O)/C=C/C(=O)c7ccc(F)cc7)CC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: BODASLVEZBWITD-ACCUITESSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Inhibition of RIOK2 (unknown origin) ATPase activity incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 697.65, ALogP 5.58, HBA 9, HBD 1, PSA 126.31, QED 0.13
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)N1CCCc2cc(N3CCN(C(=O)C(F)(F)F)CC3)ccc21
InChIKey: COVSXVDCSPPCGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 496.56, ALogP 3.03, HBA 4, HBD 0, PSA 64.17, QED 0.64
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1nc2ccccc2s1
InChIKey: HVFSVQJYVFBXLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 423.5, ALogP 4.36, HBA 7, HBD 1, PSA 95.37, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: IAUJJAGCYOARQI-XFAPMYMRSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His/GST-tagged recombinant human ROR1 (453 to 783 residues) extracted from baculovirus infected insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 2554.71
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)nc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIKey: SKTNBGSRJPWMPZ-VPUSJEBWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 719.79, ALogP 4.88, HBA 10, HBD 1, PSA 126.45, QED 0.27
Compound (SMILES): COCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2[C@@H]1C
InChIKey: DWCKYKBOPOOIPJ-QMMMGPOBSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 327.21, ALogP 3.57, HBA 2, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(OCCF)nc2)cc1
InChIKey: WHDYEWGJHIMNCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.31, ALogP 3.21, HBA 4, HBD 0, PSA 48.42, QED 0.73
Compound (SMILES): Cc1nn(C)cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: DVXVGILCHCLRNN-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 405.51, ALogP 3.51, HBA 7, HBD 1, PSA 79.18, QED 0.72
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(CCO)CC5)o4)cc3OC)nc2N1C1CCCCC1
InChIKey: FEOCILCMABDTIH-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 605.74, ALogP 3.28, HBA 12, HBD 2, PSA 136.22, QED 0.35
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3)CC2)c(F)n1
InChIKey: LNZPMMKTRIAVPX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal 6His-tagged full-length recombinant human PARP1 by fluorescence anisotropy assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.45, ALogP 1.45, HBA 6, HBD 2, PSA 94.22, QED 0.63
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1cc(-c2ccccc2)[nH]n1
InChIKey: SDWNGQFWOPXFCB-HKBQPEDESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 579.66, ALogP 3.13, HBA 7, HBD 4, PSA 128.81, QED 0.13
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cnc4ccccc4c3)n2)cc1
InChIKey: AHEAWCLSHMMYFS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccccc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: KXZSRACEQIYWQK-RSFKBIFASA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Galectin-1 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 599.65, ALogP 2.43, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): CCOc1cccc([C@@H]2C[C@]2(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)c2cc(C)ccc2OC)n1
InChIKey: DMGZUFBFGHZLLF-ZTOMLWHTSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 531.63, ALogP 4.58, HBA 7, HBD 1, PSA 107.48, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2OCCc2ccccc2)o1
InChIKey: OMHAQLMBSZZZTB-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.46, ALogP 5.52, HBA 4, HBD 2, PSA 88.77, QED 0.39
Compound (SMILES): CCCCN(CCCC)CCCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: KBZBDNZQRHGKOS-RNPORBBMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 802.11, ALogP 10.38, HBA 9, HBD 0, PSA 116.28, QED 0.1
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NCc3ccccc3Br)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: ZYIAFVKOWZCQND-YPHQRDJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 672.75, ALogP 6.14, HBA 5, HBD 5, PSA 110.02, QED 0.25
Compound (SMILES): CCN(CC)C1CCN(C(=O)NCCN2CCc3sccc3C2)C1
InChIKey: KFBIFPBISUSACR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Competitive binding to SETDB1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 350.53, ALogP 2.23, HBA 4, HBD 1, PSA 38.82, QED 0.86
Compound (SMILES): CCc1c(N2CCN(C(=O)C3=C4NC=NC4CC=N3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: YYJSMUXMOHQDKF-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 692.7, ALogP 2.56, HBA 12, HBD 2, PSA 150.82, QED 0.38
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1ccc(Cl)cc1Cl)CCc1ccccc1-2
InChIKey: OHSYEQPZUMUBBN-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.22, ALogP 5.45, HBA 1, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): CC(C)c1cnc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CCC(O)C(C)(F)C4)n3)cc12
InChIKey: KBRHRZPPQDIMOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 543.67, ALogP 3.07, HBA 10, HBD 2, PSA 124.44, QED 0.46
Compound (SMILES): CC(c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C1
InChIKey: INDDKWKJTWMRQK-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 511.63, ALogP 4.3, HBA 7, HBD 3, PSA 121.93, QED 0.32
Compound (SMILES): COc1cccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)c1
InChIKey: WHCMVMXBIOHUQG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 485.8 nM (pChEMBL 6.309999942779541)
Descriptors: MW 402.49, ALogP 4.45, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): COc1ccc(F)c(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: KOEKYFXXQCXXER-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.53, ALogP 4.35, HBA 5, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)(F)F)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: PPLKLWMLYWFKLF-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 535.59, ALogP 6.4, HBA 5, HBD 1, PSA 70.87, QED 0.3
Compound (SMILES): Cc1cc(F)ccc1-c1cc2c(cn1)ncn2-c1ccc2c(C)n[nH]c2c1
InChIKey: JGFKHMQOVGPONX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 357.39, ALogP 4.72, HBA 4, HBD 1, PSA 59.39, QED 0.5
Compound (SMILES): Cc1ccccc1NC(=O)NC(=O)CSC(=S)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: GNCLWWLCVQSQCU-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 531.66, ALogP 4.09, HBA 6, HBD 3, PSA 102.9, QED 0.43
Compound (SMILES): Cl.NCC(Nc1nccc(-c2n[nH]c3nc(NC4CCC(N)CC4)ncc23)n1)c1cccc(Cl)c1
InChIKey: NUYHGNPLWWMHER-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A in presence of ATP by Kinomescan method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 478.99, ALogP 3.26, HBA 9, HBD 5, PSA 156.34, QED 0.27
Compound (SMILES): C[C@@H](NC(=S)Nc1ccccc1)c1ccc(Br)cc1
InChIKey: QFOOMDSCOQUQNB-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 335.27, ALogP 4.5, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): O=C(NC1CC1)c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12
InChIKey: VRRNGZSJCUMMGR-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.77, ALogP 3.88, HBA 4, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): COCCOc1cccc([C@@H](CC(=O)O)CN2CC(SCCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: FKPVHJSIFLGYPR-NRFANRHFSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 485.65, ALogP 3.68, HBA 7, HBD 2, PSA 83.92, QED 0.42
Compound (SMILES): O=S(=O)(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1C[C@H]2CCCC[C@H]2C1
InChIKey: WMTPOOHGQICIPC-GASCZTMLSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.94, ALogP 4.8, HBA 5, HBD 0, PSA 67.57, QED 0.55
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc1O2
InChIKey: OGHMXHGPVMTNNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 630.72, ALogP 5.88, HBA 9, HBD 1, PSA 126.85, QED 0.38
Compound (SMILES): O=C(O)c1cn(-c2ccc(-c3ccccc3)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: QVILYRLAMNMJGF-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.42, ALogP 4.43, HBA 5, HBD 1, PSA 81.3, QED 0.47
Compound (SMILES): C[C@H]1CCc2c1cc(C(=O)Nc1ncc(F)s1)c1nncn21
InChIKey: QWJRBPSSWBXMDG-ZETCQYMHSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at C-terminal human AHR expressed in HEK293-T-REx cells co-expressing EGFP assessed as increase in AHR nuclear translocation incubated for 45 mins by Hoechst staining based fluorescence imaging analysis
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 317.35, ALogP 2.63, HBA 6, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@@H]2C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3C(C)C)cc2)cc1
InChIKey: SZZGCRFCHNZCHY-MUUNZHRXSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Antagonist activity at Gs-coupled human GIPR expressed in CHO-K1 cells assessed as intracellular cAMP level preincubated for 2 hrs followed by human glucose-dependent insulinotropic polypeptide addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 513.64, ALogP 6.93, HBA 3, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): O=C1CCCC(=O)N1CCc1cnc[nH]1
InChIKey: DYKZYSKWOHKZMF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of QPCTL (unknown origin)
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 207.23, ALogP 0.49, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): Cc1nc2c(-c3ccccc3)cnn2c(NCCOCCO)c1C
InChIKey: VJSLTWQUMOHZQO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.4, ALogP 2.43, HBA 6, HBD 2, PSA 71.68, QED 0.65
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C#N)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: POODMQRETKLDHW-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 552.66, ALogP 2.66, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)C2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-FIBGUPNXSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1cnc2ccccn12
InChIKey: XXZACTGWJGOPJX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 452.46, ALogP 2.54, HBA 6, HBD 0, PSA 74.99, QED 0.56
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(nn(C)c5c3)N(C)C(=O)N4)CC2)c(F)n1
InChIKey: JFSMDYNIXNKPAE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.49, ALogP 1.77, HBA 7, HBD 2, PSA 98.63, QED 0.59
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CC2)CC1
InChIKey: IRYXSELPLSAVII-AREMUKBSSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 502.66, ALogP 3.02, HBA 5, HBD 2, PSA 76.12, QED 0.64
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: NUIWWTJUSIMSHA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 625.15, ALogP 4.84, HBA 7, HBD 5, PSA 140.03, QED 0.09
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1ccc(N)c(Cl)c1)Cc1nnn(C)n1
InChIKey: BIUCYKAPVPAYSR-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 529.07, ALogP 3.24, HBA 8, HBD 2, PSA 122.27, QED 0.34
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: SEIVVMKOWISPJI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 605.62, ALogP 6.61, HBA 10, HBD 0, PSA 104.22, QED 0.2
Compound (SMILES): COC[C@H]1CCCCCNc2cncc(c2)C(=O)N2CC3(CC3)C[C@@H]2CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N1
InChIKey: RADXJPOUOLZWJN-FXVJXKIMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 582.15, ALogP 3.96, HBA 6, HBD 3, PSA 112.66, QED 0.5
Compound (SMILES): CCOc1ccc(-c2ccccc2NCCCn2ccnc2)cc1
InChIKey: CAEGMYIOUWAWED-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 321.42, ALogP 4.45, HBA 4, HBD 1, PSA 39.08, QED 0.62
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)N(C)C)n2n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: AGEMDEPVMYOEOI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 312.35, ALogP 2.47, HBA 4, HBD 0, PSA 50.5, QED 0.75
Compound (SMILES): COC(=O)C[C@H](N)C(=O)N1Cc2ccc(-c3cccc(-c4ccccc4)c3C)cc2C1
InChIKey: ILADXEQTCVNGST-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 415.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 414.51, ALogP 4.06, HBA 4, HBD 1, PSA 72.63, QED 0.64
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCc1cccc(Cl)c1Cl
InChIKey: CDHBOANCMQPLSZ-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 340.14, ALogP 2.96, HBA 3, HBD 3, PSA 100.62, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccccc2Br)o1
InChIKey: MBZDQHHTYHLROT-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 386.2, ALogP 4.66, HBA 3, HBD 2, PSA 79.54, QED 0.68
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-n3nnc4cnc(Cl)cc43)ccc12)C(=O)O
InChIKey: MYQZCJMMKDOLNV-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.88, ALogP 3.01, HBA 8, HBD 3, PSA 156.11, QED 0.22
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)s1)C(=O)O
InChIKey: CADVOLMVMDOCSN-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 358.34, ALogP 2.58, HBA 4, HBD 3, PSA 92.42, QED 0.77
Compound (SMILES): CCCNNC(=O)CCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: MDQMXDZIXPLRSO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction assessed as inhibition rate at 1 uM by HTRF assay relative to control
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 460.62, ALogP 5.02, HBA 5, HBD 3, PSA 75.28, QED 0.25
Compound (SMILES): CCn1c2c(c3ccccc31)CCN(C(=O)CCCCCCC(=O)NO)C2
InChIKey: DPMNEHMTPSXQNP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.48, ALogP 3.39, HBA 4, HBD 2, PSA 74.57, QED 0.42
Compound (SMILES): Cn1nncc1-c1cc2cc(Nc3nn(C)c4c3[C@@H]3CC[C@H]4N(C4CCC4)C3)ncc2c(N)n1
InChIKey: YQUPBUZGYSZTET-FZKQIMNGSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 456.56, ALogP 3.27, HBA 10, HBD 2, PSA 115.6, QED 0.48
Compound (SMILES): CC(Cc1ccc2nc[nH]c2c1)N(CCc1ccccc1)CC1CC1
InChIKey: ILWVOMGCBKVBKL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 333.48, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.66
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1CCC2(CCc3ccccc32)CC1
InChIKey: VLACERLSJSVGGK-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.96, ALogP 6.11, HBA 4, HBD 0, PSA 50.5, QED 0.35
Compound (SMILES): CN(CC1CCCNC1)c1cnc(Sc2cccc(Cl)c2Cl)c(N)n1
InChIKey: JVJGVSGSICONNE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged full-length recombinant SHP2 (unknown origin) using bisphosphorylated IRS-1 peptide/DiFMUP as substrate preincubated with compound and bisphosphorylated IRS-1 peptide for 40 mins followed by DiFMUP addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.36, ALogP 3.95, HBA 6, HBD 2, PSA 67.07, QED 0.8
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)c(Cl)c3)sc3c2CCOC3)cc1
InChIKey: PCWCUBUEFWCMDO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 128.97 nM (pChEMBL 6.889999866485596)
Descriptors: MW 558.06, ALogP 7.11, HBA 5, HBD 2, PSA 88.77, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)C2CN(C(C)C)CCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: CFKCGTBYICEFKW-TUHVGIAZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.61, ALogP 4.26, HBA 4, HBD 3, PSA 73.47, QED 0.52
Compound (SMILES): COc1cccc2cc(C(=O)NCc3cnnn3Cc3ccccc3Cl)c(=O)oc12
InChIKey: PMJSCTBAQLNCGM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by FRET assay
Measurement: IC50 = 96130 nM (pChEMBL 4.019999980926514)
Descriptors: MW 424.84, ALogP 3.02, HBA 7, HBD 1, PSA 99.25, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3cccnc3)o2)c(C(=O)O)c1
InChIKey: FZSZUZIRLGXYHM-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.42, ALogP 4.97, HBA 5, HBD 2, PSA 101.66, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(C(=O)Nc3ccccc3N)cc1)S2
InChIKey: DCPPOIUUDCBLGV-MTJSOVHGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 402.48, ALogP 4.86, HBA 5, HBD 2, PSA 81.42, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)ncn5C(C)C(=O)N4)CC2)c(F)n1
InChIKey: WYAGWRHVNYECCF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 437.48, ALogP 1.77, HBA 7, HBD 2, PSA 95.39, QED 0.6