lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5OCC(F)(F)F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: VXPHWBKTTHIYBV-MHZLTWQESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 666.7, ALogP 5.93, HBA 9, HBD 1, PSA 108.17, QED 0.2
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(=O)(=O)c2ccccc2F)n[nH]1
InChIKey: GOVAFACREQUFJY-NTUHNPAUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 429.47, ALogP 3.33, HBA 5, HBD 2, PSA 101.15, QED 0.57
Compound (SMILES): Cc1nc2sc3c(NC4(C)CC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: CLXCPKWLAYTGGG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 318.83, ALogP 4.47, HBA 5, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIKey: DAVWSCGJIBGBHZ-IQWQSGHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 516.59, ALogP 1.62, HBA 6, HBD 3, PSA 133.91, QED 0.4
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)c2cc1NC(=O)CCC(C)C
InChIKey: JFPNCMHAOAKQIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.65, ALogP 7.21, HBA 6, HBD 2, PSA 102.44, QED 0.19
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SXKJXCOIPWGDJM-NDEPHWFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 484.64, ALogP 5.55, HBA 5, HBD 3, PSA 79.04, QED 0.19
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cc(N4CCOCC4)ncn3)cc1-2)C(N)=O
InChIKey: UNWVNQDSVVHDDQ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 432.48, ALogP 2.79, HBA 7, HBD 1, PSA 99.8, QED 0.66
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](O)CC[C@]21CO1)C1=CC(=O)OC1
InChIKey: STGFGTTVVRROIA-VZWFDLMPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 548.63, ALogP 2.8, HBA 10, HBD 1, PSA 137.96, QED 0.21
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2ccco2)c2ncn(C(C)C)c2n1
InChIKey: FFGLLCTUGIAYAM-CQSZACIVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 372.47, ALogP 3.23, HBA 8, HBD 3, PSA 101.03, QED 0.47
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc([N+](=O)[O-])c(OCC(C)C)c4)ccc2C)C3)cn1
InChIKey: ISBWZUCWSZVLJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 596.65, ALogP 6, HBA 9, HBD 2, PSA 155.72, QED 0.17
Compound (SMILES): COc1ccc2c(c1)CC(NC(C)C)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: OVUNSNSDJHVNQZ-UVXAETBJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.58, ALogP 4.24, HBA 7, HBD 1, PSA 74.09, QED 0.61
Compound (SMILES): COc1cc(-n2c(N(C)c3ccc(OC)c(OC)c3)cnc2SCc2c(F)cc(OCCCS(=O)(=O)O)cc2F)ccc1F.N
InChIKey: WQOOIHQLWXWJMD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 653.7, ALogP 6.03, HBA 10, HBD 1, PSA 112.35, QED 0.1
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(C(F)(F)F)cc2)ccc1C[C@H]1COC(=O)N1
InChIKey: RJVFATYIYLQFIV-INIZCTEOSA-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 408.38, ALogP 3.55, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4ccccc4F)nc32)cc1
InChIKey: PDXPUIPJFARYOQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 834.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 507.49, ALogP 6.11, HBA 6, HBD 0, PSA 65.6, QED 0.27
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5F)n4)CC3)n(CC3(F)CCC3)c2c1
InChIKey: FHBXWSQKWDAXTQ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 602.68, ALogP 6.23, HBA 7, HBD 1, PSA 89.71, QED 0.23
Compound (SMILES): Cc1cnc(N[C@H]2CC[C@H](N)CC2)nc1Nc1ccccc1S(=O)(=O)C(C)C
InChIKey: GQJZTXZUMDQJFW-WKILWMFISA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 446.15 nM (pChEMBL 6.349999904632568)
Descriptors: MW 403.55, ALogP 3.39, HBA 7, HBD 3, PSA 110, QED 0.68
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(C(=O)NC3CC3)c2c1
InChIKey: UYGYSZQABOTNFC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 354.39, ALogP 3.21, HBA 4, HBD 3, PSA 79.04, QED 0.64
Compound (SMILES): CC(Oc1cnc(-n2cc(C(=O)O)cn2)nc1)c1ccccc1
InChIKey: NMWZNHCXNPCPAM-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 310.31, ALogP 2.5, HBA 6, HBD 1, PSA 90.13, QED 0.78
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2c1)c1c(Cl)ccc(F)c1Cl
InChIKey: SAXFQVZWYNAADT-MRXNPFEDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 542.44, ALogP 6.15, HBA 5, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): COc1cc2c(N3CCCC3)nc(NCCN(C)C)nc2cc1OCCCN1Cc2ccccc2C1
InChIKey: JJRRWLVKNLMRSA-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.65, ALogP 4, HBA 8, HBD 1, PSA 65.99, QED 0.4
Compound (SMILES): CC1(C)C=Cc2c(ccc3cc(C(=O)N/N=C/c4cccc5ncccc45)oc23)O1
InChIKey: LWTCUUDOFVIVEV-VULFUBBASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-COV-2 main protease using fluorogenic substrate (DABCYL)-Lys-Thr- Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-(EDANS)-NH2 measured every 5 mins for 50 mins by plate reader assay
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 397.43, ALogP 4.93, HBA 5, HBD 1, PSA 76.72, QED 0.39
Compound (SMILES): Cc1ccc(C(C)C)cc1OC(=O)COC(=O)c1cc(O)cc(O)c1
InChIKey: FOGMOMOIVJOMPM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.36, ALogP 3.29, HBA 6, HBD 2, PSA 93.06, QED 0.64
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)[C@@H]1[C@H](CO)CN1c1nc(C)cc(C(F)(F)F)c1C#N)c1ccc(F)c(Cl)c1
InChIKey: PBBZMQSTYBBLDS-PXBRQSFWSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta mediated TMEJ repair activity in human HEK293T cells transfected with TMEJ reporter incubated for 24 hrs by Nano-glo luciferase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.83, ALogP 3.53, HBA 5, HBD 1, PSA 80.46, QED 0.71
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3ccc(OC(F)F)cc3)cn2)c1
InChIKey: DAWKNIKQCNFGBB-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 362.29, ALogP 2.54, HBA 7, HBD 1, PSA 99.36, QED 0.69
Compound (SMILES): Cc1ccc(CC(CNC(=O)CN)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: DQDAJSDMYXIHME-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 3.45, HBA 5, HBD 3, PSA 88.83, QED 0.39
Compound (SMILES): Cn1c2c(c3ccccc31)CN(C(=O)NCc1ccc(C(=O)NO)cc1)CC2
InChIKey: SJVBMRGHVUNAII-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 378.43, ALogP 2.57, HBA 4, HBD 3, PSA 86.6, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c(n(CC4CC4)c4ccc(F)cc34)C2)cc1
InChIKey: AZOSQQGVKOJXRE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.46, ALogP 3.87, HBA 4, HBD 2, PSA 57.5, QED 0.51
Compound (SMILES): Cc1nc2sc3c(N4CCCCC4)nncc3c2c(C)c1Cl.Cl
InChIKey: SIKPEROTUFTGDS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.86, ALogP 4.5, HBA 5, HBD 0, PSA 41.91, QED 0.66
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]1
InChIKey: KNZUNPRTZJZIHO-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 349.41, ALogP 1.76, HBA 5, HBD 2, PSA 101.15, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)OC2CCCN1CCN(c2ccc(O)cc2)CC1
InChIKey: XRVMJUSZKFEBDP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 19.61 nM (pChEMBL 7.710000038146973)
Descriptors: MW 445.54, ALogP 2.58, HBA 7, HBD 2, PSA 99.18, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@@]3(C)CCNC(=O)O3)c2)nc(C2CC2)n1
InChIKey: GEVKVDLYMGMTDW-HXUWFJFHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 3.26, HBA 5, HBD 2, PSA 93.21, QED 0.87
Compound (SMILES): CCCCCNc1c(N2CCOCC2)c2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DEWMFUQHITVKKS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of C12-iE-DAP-induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 1 hr followed by C12-iE-DAP addition and measured after 18 hrs by spectrophotometric analysis
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 472.57, ALogP 4.23, HBA 8, HBD 1, PSA 106.71, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=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)O)[C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RLWCDRVYHPZBGH-VNKVBLBMSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to ACE2 (unknown origin) by MST analysis
Measurement: Kd = 101.2 nM (pChEMBL 7)
Descriptors: MW 3601.03
Compound (SMILES): Nc1cc(C(F)F)c2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3ccc(F)cc3)C4=O)cc2n1
InChIKey: WBTOWIXRIBDBPO-MHZLTWQESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.49, ALogP 4.64, HBA 4, HBD 2, PSA 95.32, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: SLDMFNHLAZTWRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 583.48, ALogP 2.99, HBA 6, HBD 2, PSA 144.07, QED 0.35
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@]3(C)CCNC(=O)O3)c2)nc(C2CC2)n1
InChIKey: GEVKVDLYMGMTDW-FQEVSTJZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 366.42, ALogP 3.26, HBA 5, HBD 2, PSA 93.21, QED 0.87
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ncnn3C)cc1-2)C(N)=O
InChIKey: WELKOUQURLSCSG-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay relative to control
Measurement: IC50 = 933.4 nM (pChEMBL 6.03000020980835)
Descriptors: MW 350.38, ALogP 2.29, HBA 6, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCC(c4cccc5c(S(=O)(=O)c6ccccc6)c[nH]c45)CC3)c2c1
InChIKey: HHOVCKKBLXWMJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 522.67, ALogP 6.17, HBA 4, HBD 2, PSA 92.75, QED 0.27
Compound (SMILES): Cc1nc2sc3c(NC4CC(F)(F)C4)ncnc3c2c(C)c1Cl.Cl
InChIKey: BBXQMMZNBCMXJF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.81, ALogP 4.72, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)cc12)c1cccc(F)c1
InChIKey: YNLNNOJZIGTICH-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 495.56, ALogP 5.7, HBA 4, HBD 3, PSA 91.81, QED 0.28
Compound (SMILES): CN1CCCCNc2nc(ncc2C(F)(F)F)Nc2cc(ccc2OC(F)(F)F)C1=O
InChIKey: FGTCFGAGSIHOAM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 449.36, ALogP 4.42, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): Cc1nc2sc3c(N4CC5(COC5)C4)ncnc3c2c(C)c1Cl.Cl
InChIKey: LZBZKOJAYPSPSF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.84, ALogP 3.35, HBA 6, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): O=C(O)c1cc(-c2cccc(Br)c2)nc2c(F)cccc12
InChIKey: AONAJNHHHRKZDU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Allosteric inhibition of human recombinant AurkA kinase domain (123 to 403 residues) expressed in Escherichia coli Rosetta cells incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 346.15, ALogP 4.5, HBA 2, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(-c2cscn2)cc1.Cl.Cl
InChIKey: GUJCRBQXCHMLEF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 353.49, ALogP 3.78, HBA 5, HBD 1, PSA 51.38, QED 0.67
Compound (SMILES): CCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](CC(=O)[O-])NC(=O)Nc3ccc(NC(=O)NCCOCCOCCOCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)O[C@]4(CC)C(=O)OCc5c4cc4n(c5=O)Cc5c-4nc4ccccc4c5CC)C(C)C)cc3)c2)c1.[Na+].[Na+]
InChIKey: ZVBHCHRVKCGYDA-YBUSIOMQSA-L
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human Neutrophil elastase
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1471.61
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(N(C)C)cc3)c3ccccc3n2)cn1
InChIKey: JNRCZBNTVOCVFD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 371.44, ALogP 4.51, HBA 6, HBD 1, PSA 63.17, QED 0.56
Compound (SMILES): O=c1nc(NCc2ccc(Cl)c(Cl)c2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: WGTKTJJRGCXTJL-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.32, ALogP 4.25, HBA 4, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(c1ccc(NCCCN2CCCC2)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: LPBCZZRHTSPLCF-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 449.58, ALogP 5.22, HBA 5, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): NC1=NN=C(/N=C/c2cccc(O)c2)C1c1ccc(Cl)nn1
InChIKey: BZYLEJKXQKMYAI-REZTVBANSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 35950 nM (pChEMBL 4.440000057220459)
Descriptors: MW 314.74, ALogP 1.72, HBA 7, HBD 2, PSA 109.11, QED 0.82
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCN(C)C)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: PYNQBDJPTXAZRX-WLHGVMLRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate incubated for 60 mins in presence of ATP by ADP-glo reagent based assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 283.37, ALogP 3.07, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): O=C(COc1ccc(F)cc1)NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2
InChIKey: SYOHYIZXTGWKEF-QEJBIBHGSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 441.38, ALogP 3.36, HBA 6, HBD 1, PSA 86.48, QED 0.66
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4ccccc4Cl)nc32)cc1
InChIKey: RHJQUHYQQPCYCZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 729.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 523.95, ALogP 6.62, HBA 6, HBD 0, PSA 65.6, QED 0.26
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GGJDOZXQYZARPN-MRXNPFEDSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 540.46, ALogP 5.27, HBA 6, HBD 1, PSA 90.48, QED 0.37
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2ccc(C)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: WLTMWEURODVVMW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.48, ALogP 5.35, HBA 3, HBD 1, PSA 58.22, QED 0.46
Compound (SMILES): CC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccncc4F)c3)C3CC3)nc2C(N)=O)c1
InChIKey: QCEHAYINFMPPPM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 451.49, ALogP 3.46, HBA 8, HBD 2, PSA 122.79, QED 0.41
Compound (SMILES): CCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZHXPPQIQAUQDQP-QTYCQEMCSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)CO[C@H]3C[C@@H](OC(F)(F)F)C3)(C1)C2
InChIKey: XXIMUEOQDBCWEG-NFAYLAGKSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 480.84, ALogP 2.85, HBA 5, HBD 2, PSA 85.89, QED 0.53
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3ccncn3)cc1-2)C(N)=O
InChIKey: DYERTUUTZOSSHR-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay relative to control
Measurement: IC50 = 702.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.37, ALogP 2.96, HBA 5, HBD 1, PSA 87.33, QED 0.78
Compound (SMILES): CCn1ncc2cc3cnccc3c(N)c21
InChIKey: MKIBPXQINSGGJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expressed in bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 212.26, ALogP 2.19, HBA 4, HBD 1, PSA 56.73, QED 0.63
Compound (SMILES): CC(C)c1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)C4(C)C)cc12
InChIKey: JCNNSJUTUGCRQP-DIXAESKUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 475.59, ALogP 2.92, HBA 4, HBD 3, PSA 118.09, QED 0.6
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1Cl)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: RQWJARWEJHUXMH-LGHDPPOTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 461.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 504.9, ALogP 3.15, HBA 7, HBD 2, PSA 116.28, QED 0.64
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4cncnc4)on3)cc2)c1
InChIKey: NEVGYKYJYBKPHV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 329.36, ALogP 3.81, HBA 6, HBD 1, PSA 76.73, QED 0.6
Compound (SMILES): O=C(NNC(=S)Nc1ccc(F)cc1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: NWBAVDDXUCBXPF-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 455.52, ALogP 5.15, HBA 3, HBD 4, PSA 81.84, QED 0.22
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCCCC(=O)Nc4ccc(N5Cc6ccc(O)cc6OC5=O)cc4)c3C2=O)C1=O
InChIKey: KJFPENGEMHTUFD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to MIF in human A549 cells assessed as inhibition constant
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 667.72, ALogP 5.05, HBA 9, HBD 3, PSA 165.66, QED 0.18
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C3)s2)c1
InChIKey: BOSPYLYGSJBYAS-YIAFBOQESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 702.97, ALogP 5.28, HBA 9, HBD 6, PSA 146.61, QED 0.12
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3OCC(F)F)cc12
InChIKey: PURCTPVNRDSZSF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 378.35, ALogP 3.32, HBA 4, HBD 3, PSA 79.04, QED 0.59
Compound (SMILES): COc1cc(C2COC2)ccc1COc1cccc(C2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: JMWQZRNCCVNXNK-MHZLTWQESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 598.7, ALogP 5, HBA 9, HBD 1, PSA 108.17, QED 0.26
Compound (SMILES): Cc1nc2ncnn2cc1C1CCN(S(=O)(=O)c2cnn(C)c2Cl)CC1
InChIKey: ZPYOYUYNAPVIGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 395.88, ALogP 1.39, HBA 8, HBD 0, PSA 98.28, QED 0.66
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: JSYZTQXLIJIXLG-JYVUFNORSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 331.5, ALogP 1.71, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3cc(OC)ccc23)cc1
InChIKey: OEXLVOJWQSUNNI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 476.6, ALogP 5.3, HBA 7, HBD 1, PSA 84.42, QED 0.37
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WKPBEHBVALMEDG-VWLOTQADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 517.67, ALogP 4.46, HBA 6, HBD 4, PSA 118.37, QED 0.25
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: USCAPEHXOALVCU-UHFFFAOYSA-N
Target: NAD-dependent protein lipoamidase sirtuin-4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E7
Assay: Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues) expressed in Escherichia coli CodonPlus(DE3) cells using Fluo-HMG-Lys as substrate preincubated for 20 mins followed by NAM addition and measured after 45 mins in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 520.53, ALogP 3.4, HBA 11, HBD 2, PSA 191.09, QED 0.2
Compound (SMILES): C/C(=C/C=C/[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VZFRNCSOCOPNDB-UQJDIMSYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]-AMPA from AMPA in rat brain membrane preincubated for 15 mins followed by [3H]-AMPA addition and measured after 40 mins by scintillation counting method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 311.33, ALogP 0.97, HBA 4, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): CCOC(=O)NCC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: DFPFHXVJSRKKMF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.59, ALogP 5.12, HBA 5, HBD 2, PSA 72.04, QED 0.39
Compound (SMILES): C/C(=C\C(C)c1ccccc1)CO
InChIKey: VVHXXMHMQYUMOB-CSKARUKUSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 32060 nM (pChEMBL 4.489999771118164)
Descriptors: MW 176.26, ALogP 2.73, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): C[C@]1(O)CCC[C@H](c2ccccc2)C1
InChIKey: JCGBVACYAGHPAM-STQMWFEESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 190.29, ALogP 3.1, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCC(Sc2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: GPZSWMNMZDOGSX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 382.49, ALogP 2.88, HBA 6, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): C=CCn1cc(N(c2nc(C(N)=O)c(-c3ccc[nH]3)s2)C2CC2)cn1
InChIKey: MLLJATQUARREHX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 354.44, ALogP 2.92, HBA 6, HBD 2, PSA 92.83, QED 0.64
Compound (SMILES): CNCCCOc1ccc(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: XQGNAPSWXZIOAK-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 410.5, ALogP 4.31, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): c1nc(N2CCOCC2)c2cc(C3CCCCC3)[nH]c2n1
InChIKey: HATJFSDVEDXAGF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 286.38, ALogP 2.84, HBA 4, HBD 1, PSA 54.04, QED 0.92
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)NC(C)c3ccc(F)cc3)cn4C)ccn2n1
InChIKey: SIBYIKVEECKSJI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 498.56, ALogP 5.11, HBA 6, HBD 2, PSA 93.32, QED 0.34
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(C(C)c3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: AUSSDHANKWMPME-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 575.6, ALogP 6.21, HBA 9, HBD 0, PSA 100.61, QED 0.23
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)ccn1
InChIKey: OIDBPSOIVPMQGT-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 356.43, ALogP 3.97, HBA 5, HBD 1, PSA 54.19, QED 0.6
Compound (SMILES): C#CCNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: KAGDNVIOQIQHII-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.33, ALogP 2.07, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccc(Br)cc1
InChIKey: INHDXYHHNFRBTA-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 443.41, ALogP 5.43, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): O=c1c2ccccc2cnn1CO[C@@H]1C=CO[C@H](CO)[C@@H]1O
InChIKey: MKKNUQGABMRHNR-MGPQQGTHSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to human N-terminal galectin 8 (4 to 158 residues) expressed in Escherichia coli TUNER (DE3) incubated for 20 hrs in presence of IPTG by fluorescence anisotropy
Measurement: Kd = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 304.3, ALogP 0, HBA 7, HBD 2, PSA 93.81, QED 0.83
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCC(c4cccc5c(S(=O)(=O)c6ccccc6)c[nH]c45)CC3)c2c1
InChIKey: GSLOZYOVQCXSFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 508.65, ALogP 5.78, HBA 4, HBD 2, PSA 92.75, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1OC
InChIKey: KDXQKSWQIDITSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes incubated for 1 hr by Microbeta Topcount instrument based analysis
Measurement: Ki = 6786 nM (pChEMBL 5.170000076293945)
Descriptors: MW 395.53, ALogP 4.15, HBA 6, HBD 0, PSA 37.83, QED 0.63
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1Cl
InChIKey: WCKLAHADLOKOLH-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 592.05 nM (pChEMBL 6.230000019073486)
Descriptors: MW 393.86, ALogP 3.8, HBA 6, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): CCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: NHKCZLVLMXVCCP-DZSHJHBBSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIKey: ALCYYDYSILTTKJ-JENIJYKNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 544.64, ALogP 2.54, HBA 6, HBD 3, PSA 133.91, QED 0.38
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OC)n1
InChIKey: JRTJUXSROZEUJN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 251.37, ALogP 4.09, HBA 3, HBD 1, PSA 42.35, QED 0.67
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCc1ccccc1
InChIKey: JVRCOQNCXUGLNK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 380.24, ALogP 4.44, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)sn1
InChIKey: OBIHESXMHABHQF-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.46, ALogP 2.5, HBA 6, HBD 1, PSA 85.36, QED 0.81