lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ncco4)nc3)nc(NC(CO)CO)nc21
InChIKey: SKLUATNMIGHAOZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 410.44, ALogP 1.27, HBA 11, HBD 4, PSA 147.04, QED 0.32
Compound (SMILES): COc1ccc2[nH]cc(Cn3cc(-c4cc(-c5cccc(C#N)c5C)nc(N)n4)nn3)c2c1
InChIKey: MOYUWLLWHPIMFS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 436.48, ALogP 3.7, HBA 8, HBD 2, PSA 131.32, QED 0.43
Compound (SMILES): O=C(NCC#Cc1ccccc1)c1nc2ccc(O)cc2s1
InChIKey: NCBLNPYQMOLSPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 308.36, ALogP 2.78, HBA 4, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccco1
InChIKey: QMCKKQSOOPTFSV-AXJMSPCVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 551.62, ALogP 3.71, HBA 6, HBD 3, PSA 126.74, QED 0.26
Compound (SMILES): C=CC(=O)N[C@H](CC(=C)C)C(=O)N1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(=O)NC)[C@H](c2cccc(C(F)(F)F)c2)C1
InChIKey: FZFIFKSMUPPYBR-BKKFENPESA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 584.64, ALogP 3.36, HBA 4, HBD 3, PSA 107.61, QED 0.28
Compound (SMILES): O=C1N(c2ccc(C(F)(F)F)cc2)C(=O)C2(CCN(CC3CCOCC3)CC2)N1C1CC1
InChIKey: JYJKEXILHPRXEL-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Mus musculus
UniProt: P70245
Assay: Inhibition of EBP in mouse Oligodendrocyte precursor cell assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.49, ALogP 3.9, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C3(c4ccccc4)CC3)C[C@@H]21
InChIKey: CKFAMVUEYKNAOA-JBDAPHQKSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 437.54, ALogP 1.41, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccccc1-c1c(Cl)cc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1Cl
InChIKey: DAQMXGBQLANXGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of Gal4-fused RORgamma LBD (unknown origin) expressed in HEK293T cells incubated for 48 hrs by luciferase based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.43, ALogP 5.76, HBA 4, HBD 2, PSA 92.34, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1C[C@H]1C[C@@H]2CC[C@H]1C2)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: ADISOEDLXWUZKD-AZPCTYKRSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 600.73, ALogP 0.77, HBA 8, HBD 5, PSA 191.44, QED 0.19
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC[C@@H](C)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: DOJDAYNLZHPBRS-HIOQMPKLSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 524.63, ALogP 1.85, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): O=c1c2c3c(sc2ncn1[C@H](c1ccccc1)C(F)(F)F)CNCC3
InChIKey: RMLATKOXYCWZLD-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.38, ALogP 3.26, HBA 5, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(-c3ccnc(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)n3)cc2)CC1
InChIKey: LRCCUMSYGMGJNN-UHFFFAOYSA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 511.58, ALogP 5.38, HBA 6, HBD 2, PSA 72.97, QED 0.32
Compound (SMILES): CN(Cc1ccc(O)cc1)Cc1cn(C)c2ccc(C(=O)NCc3ccc(CN)cc3)cc12
InChIKey: AQQKGHOFEAYSDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.56, ALogP 3.9, HBA 5, HBD 3, PSA 83.52, QED 0.39
Compound (SMILES): CC(C)C1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIKey: NKNAMRCQWHFNHM-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.7, ALogP 3.03, HBA 4, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)n[nH]c3c2)C[C@H](C)O1
InChIKey: DAQCTQATNYYLMF-IYBDPMFKSA-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 488.54, ALogP 5.67, HBA 5, HBD 3, PSA 81.86, QED 0.3
Compound (SMILES): Cc1cc(OCc2cccc(C(F)(F)F)c2)cc2oc(=O)c(CC(=O)O)c(C)c12
InChIKey: RIOOVNYRXIBTHO-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.36, ALogP 4.63, HBA 4, HBD 1, PSA 76.74, QED 0.63
Compound (SMILES): Cl.O=C(CCc1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: DLDPUFCJVHNZNH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 15.02 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.54, ALogP 4.95, HBA 3, HBD 0, PSA 36.69, QED 0.53
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N(c1ccccc1)CC(=O)N(Cc1ccccc1)CC(=O)NCCc1ccc(cc1)OC2
InChIKey: PEDICLVOOSLBGR-CTYHZCQOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 746.91, ALogP 5.84, HBA 7, HBD 2, PSA 126.51, QED 0.26
Compound (SMILES): N[C@@H](CS)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: VXJAUAPZURTLAG-DKCNOQQISA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 319.19
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N(CCCn1ccnc1)CC(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1
InChIKey: HEQGZNWGGNJSAZ-ZQAZVOLISA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 (unknown origin) using Ac-Tyr-Val-Ala-Asp-AFC as fluorogenic substrate by fluorescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 641.73, ALogP 3.32, HBA 8, HBD 3, PSA 159.93, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: QBGUTZRCBYKAQZ-IVPWWZMKSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 650.67, ALogP 1.41, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): COc1cc(SCCC(F)F)c(OC)cc1CCN.Cl
InChIKey: SDUOZJAZIXDCQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 291.36, ALogP 2.95, HBA 4, HBD 1, PSA 44.48, QED 0.75
Compound (SMILES): N[C@H](CNS(=O)(=O)c1cc(F)cc(F)c1)c1ccccc1
InChIKey: FPOUFZSSRLIPGZ-CQSZACIVSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 312.34, ALogP 1.94, HBA 3, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1nc(Cl)ccc21
InChIKey: MEPWYRIPBWRFNC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 311.73, ALogP 2.32, HBA 6, HBD 0, PSA 65.6, QED 0.51
Compound (SMILES): CN(C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1)[C@H]1CCC2(CC1)C[C@H](Nc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
InChIKey: PRYXVIJFTJCBPJ-FRFNUQFRSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 882.98, ALogP 7.2, HBA 11, HBD 4, PSA 178.86, QED 0.12
Compound (SMILES): Cc1cccc(Nc2cccc(Cl)c2-c2ccccc2)c1C(=O)O
InChIKey: RETKATZYCRROBY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to N-terminal 6His-tagged full length FABP4 (unknown origin) expressed in Escherichia coli ER2566 assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.81, ALogP 5.76, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): CC(=O)c1c(N)ncnc1N[C@@H]1C[C@H](CCc2ccc3cc(Br)c(N)nc3c2)[C@@H](O)[C@H]1O
InChIKey: WJXXUQNXLPSLSR-QVSURHGTSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 496.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 501.39, ALogP 2.31, HBA 9, HBD 5, PSA 160.27, QED 0.32
Compound (SMILES): Cc1cc(N2CCN(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)CC2)ccc1C#N
InChIKey: GSCUADGZHJWKNJ-QHCPKHFHSA-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 = 1003 nM (pChEMBL 6)
Descriptors: MW 471.48, ALogP 3.27, HBA 6, HBD 2, PSA 103.39, QED 0.69
Compound (SMILES): COC(=O)c1ccccc1CSc1nnc(NC(=O)c2ccc(/C=C3/SC(=O)NC3=O)cc2)s1
InChIKey: HKSWOJDOIHWHDZ-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 512.59, ALogP 4.19, HBA 10, HBD 2, PSA 127.35, QED 0.21
Compound (SMILES): O=C(NCCC(F)(F)F)[C@@H]1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: QFILEVBXLNLABP-FQEVSTJZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 541.36, ALogP 4.23, HBA 4, HBD 2, PSA 85.51, QED 0.51
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: AYUIWEJHSKEPFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(OC(F)F)c5)c4c3C2)C1
InChIKey: XDXYETTZHPAJBI-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 496.34, ALogP 4.84, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): Cc1ccc(N2CCN(CC3CCc4c(c5ccccc5n4Cc4ccc(C(=O)NO)cc4)C3=O)CC2)cc1C
InChIKey: CDSLSVYFSXECFQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 536.68, ALogP 4.99, HBA 6, HBD 2, PSA 77.81, QED 0.27
Compound (SMILES): CCOC[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1F
InChIKey: ZTPGJTQBLSMEEW-ZULPRLBZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.98, ALogP 4.32, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): O=C(NC1CCNCC1)c1c[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: SYKKXAMILDNUNO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.26, ALogP 3.06, HBA 3, HBD 4, PSA 86.02, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(CCN)CC1)C2
InChIKey: ABSPGKCOTIHRKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.44, ALogP 2.12, HBA 5, HBD 1, PSA 64.79, QED 0.86
Compound (SMILES): c1cc2cc3c(-c4cncnc4)c[nH]c3cc2cn1
InChIKey: GOPXKSNPMMIAEQ-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 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 246.27, ALogP 3.17, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccncc3)cc2)C(=O)N1
InChIKey: ODRKOVYTXOGVME-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.35, ALogP 1.97, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)Cc4ccc(C)c(C)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: QNDNLQCHFAETBM-MSNZITAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 618.82, ALogP 6.89, HBA 5, HBD 1, PSA 60.03, QED 0.3
Compound (SMILES): Cl.NCC(=O)NCCCCCCn1nnc(-c2ccc(C(N)=O)cc2)n1
InChIKey: ATSPBUCFRJUJGJ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 345.41, ALogP 0.07, HBA 7, HBD 3, PSA 141.81, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccsc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: RXMYFFKYXDDCPA-XDODRLFFSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1842.15
Compound (SMILES): COC(=O)c1cccc(-c2cn(Cc3cc(Cl)ccc3OC)nn2)c1
InChIKey: WRTABGUVNSHUQV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 357.8, ALogP 3.44, HBA 6, HBD 0, PSA 66.24, QED 0.65
Compound (SMILES): N[C@@H]1C[C@H]2CC[C@@H](C1)N2c1cnc2c(-c3cccc(Cl)c3Cl)c[nH]c2c1
InChIKey: MILWHDOMDJSFNB-XYYAHUGASA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.31, ALogP 5, HBA 3, HBD 2, PSA 57.94, QED 0.65
Compound (SMILES): O=P(O)(O)C(F)(F)c1cc(Br)c2cn[nH]c2c1
InChIKey: MWSIMIPVDXDXJR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP-1 (245 to 543 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 327.02, ALogP 2.55, HBA 2, HBD 3, PSA 86.21, QED 0.74
Compound (SMILES): C=CC[C@H](NC(=O)CCl)C(=O)N[C@@H](CC=C)C(=O)N[C@H](CNCc1ccccc1)Cc1c[nH]c2ccccc12
InChIKey: IVBRQRVLAKRVJZ-YGPDHOBYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 550.1, ALogP 3.35, HBA 4, HBD 5, PSA 115.12, QED 0.14
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NC(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: DCRNYKZEKFVWBX-XDUPXPPMSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 792.06, ALogP 3.82, HBA 11, HBD 7, PSA 187.4, QED 0.14
Compound (SMILES): CN(C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1)[C@H]1CCC2(CC1)C[C@H](Nc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
InChIKey: PRYXVIJFTJCBPJ-QHKPVXDTSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 882.98, ALogP 7.2, HBA 11, HBD 4, PSA 178.86, QED 0.12
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)C(C)(C)C)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RUHHZXDJOROCOQ-UCYKMKBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 783.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 556.75, ALogP 6.07, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1Nc1c(C(=O)N2CCOCC2)cc(C2CC2)cc1[N+](=O)[O-])c1cc(=O)[nH]c2ccccc12
InChIKey: CZQNFNRMHSDJSB-RPWUZVMVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 545.6, ALogP 3.55, HBA 7, HBD 3, PSA 146.67, QED 0.3
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CC4CC(C3)O4)c2)C2(C)CN(C)C2)cc1
InChIKey: AHOQXRFNCNSBMO-RVMZIBIISA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 407.56, ALogP 3.37, HBA 5, HBD 1, PSA 48.83, QED 0.82
Compound (SMILES): O=C(NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2)c1nc2cc(Cl)ccc2o1
InChIKey: FQWDDZILPPVGAL-GOHXACNUSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 468.82, ALogP 4.25, HBA 7, HBD 1, PSA 103.28, QED 0.6
Compound (SMILES): CC(C)CNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: XAISOELXZHHCPI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 106.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 290.41, ALogP 1.33, HBA 4, HBD 2, PSA 47.61, QED 0.8
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: OXHMSQBQKSOMCE-BBTUJRGHSA-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 556.65, ALogP 2.69, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): CN(c1ccccc1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: KBLIWTVFKPJEDN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 307.74, ALogP 2.75, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): COCCn1cc(-c2cccc([C@@H](C)NC(=O)c3cc(OCCN)ccc3C)c2)cn1
InChIKey: XWGGUZTXLLEJSD-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 422.53, ALogP 3.33, HBA 6, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc(C)cc1
InChIKey: UFPDTWYTWLDPKL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 38.66 nM (pChEMBL 7.409999847412109)
Descriptors: MW 364.45, ALogP 4.54, HBA 6, HBD 2, PSA 96.28, QED 0.69
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C4(O)CCC4)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: IUCAAFZTONTLGK-MHZLTWQESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 447.58, ALogP 4.42, HBA 6, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): COc1cc(F)c(Cc2cc(OC)c(OC)cc2CC(=O)OC(C)(C)C)cc1OC
InChIKey: JSRQWEKGPZNECQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor expressed in CHO cells assessed as inhibition constant by HTRF method
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.48, ALogP 4.34, HBA 6, HBD 0, PSA 63.22, QED 0.59
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: UNHPGCWWFBDMRK-YRTWRTRWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 776.93, ALogP 4.94, HBA 8, HBD 5, PSA 164.32, QED 0.18
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](N5CCOCC5)CC4)n3-2)OCCO1
InChIKey: VNXVCMPWEJYOGO-RUCARUNLSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.96, ALogP 3.12, HBA 7, HBD 0, PSA 61.64, QED 0.71
Compound (SMILES): Cc1cc(-c2ccc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
InChIKey: BUVBMCQPLQRPEW-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.47, ALogP 3.13, HBA 7, HBD 2, PSA 108.13, QED 0.6
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2nccc(Cl)c12
InChIKey: WTBNLGXBQLFYCM-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NS(=O)(=O)c1nccs1)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIKey: VLWGYLGWPQKCQH-PYTWLRIVSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 531.47
Compound (SMILES): N#Cc1ccccc1N1CCC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3ccccc32)CC1
InChIKey: QMOFJRJZNFPHSC-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 476.5, ALogP 5.58, HBA 5, HBD 0, PSA 53.96, QED 0.39
Compound (SMILES): COc1ccc2c(C(C)n3nc(C)c4c(N)ncnc43)nn(-c3cccnc3)c2c1
InChIKey: OYZXUUFRTMKPEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 1383 nM (pChEMBL 5.860000133514404)
Descriptors: MW 400.45, ALogP 3.07, HBA 9, HBD 1, PSA 109.56, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc2C)no1
InChIKey: DKGYZAGGPDPNAS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 469.42, ALogP 5, HBA 6, HBD 2, PSA 102.05, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC1CCC(F)(F)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: FLQLIKMSUKKSEA-TUFLPTIASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 542.62, ALogP 2.15, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: YLKLQQZRLJLJCA-GOSISDBHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 537.95, ALogP 4.75, HBA 4, HBD 2, PSA 95.58, QED 0.49
Compound (SMILES): CC(C)NC(=O)c1cncc(-c2ccc(F)c(C(=O)O)c2)c1
InChIKey: HMLWFOAZVOOKSR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.31, ALogP 2.72, HBA 3, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): COc1cccc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1
InChIKey: GLPYTOPPFNWDSO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in CHO cells by cAMP assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 531.46, ALogP 4.99, HBA 7, HBD 1, PSA 83.72, QED 0.32
Compound (SMILES): Cc1cccc(Nc2nc(N)c(C(=O)Nc3c(C)cccc3Cl)s2)c1
InChIKey: SRDZQDFDXVIXAA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.88, ALogP 4.99, HBA 5, HBD 3, PSA 80.04, QED 0.6
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2ccc3cc(OC)ccc3c2)cc(B(O)O)c1)C1CCCCC1
InChIKey: GDNLUGIYLNERPL-VWLOTQADSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 517.39
Compound (SMILES): N#Cc1ccccc1/C=C1\CC(=O)N(CCCCCCC(=O)NO)C1=O
InChIKey: ALTHDBDXVKUOLS-LFIBNONCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 355.39, ALogP 2.16, HBA 5, HBD 2, PSA 110.5, QED 0.24
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)[C@@H](Br)C[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C
InChIKey: VYNHXIVBGQAGPG-UZOKODQWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse BMDMs assessed as reduction in IL-1beta activity preincubated with LPS for 4 hrs followed by compound addition for 30 mins prior to nigericin addition and measured after 1 hr by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 499.49, ALogP 6.8, HBA 3, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): COc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: GFJWCNXINVZNDY-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.91, ALogP 5.05, HBA 4, HBD 2, PSA 68.82, QED 0.54
Compound (SMILES): COCC1CCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1
InChIKey: XYPQCOBQQQTCFN-UHFFFAOYSA-N
Target: Retinol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09455
Assay: Binding affinity to CRBP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.49, ALogP 4.11, HBA 5, HBD 0, PSA 51.39, QED 0.62
Compound (SMILES): Clc1ccc(Cl)c(Oc2ccccc2-c2cncn2-c2ccccc2Cl)c1
InChIKey: RGIAMLIJRJMPAA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin) expressed in HEK293T cells assessed as cAMP level incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 415.71, ALogP 7.29, HBA 3, HBD 0, PSA 27.05, QED 0.35
Compound (SMILES): CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: ARFRDHRNFVIREW-NBILRRPASA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 541.06, ALogP 5.54, HBA 7, HBD 1, PSA 83.48, QED 0.31
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)CNc1ccc(F)c(F)c1)N(C#N)Cc1ccc(Cl)cc1
InChIKey: YSEZQQOILALOLK-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 511.96, ALogP 4.11, HBA 5, HBD 2, PSA 88.47, QED 0.24
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(Cl)c(Cl)c2)C(=O)N1
InChIKey: CXFBUEREAFPHIP-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.12, ALogP 2.3, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): Cc1cc2n(n1)CCN(C(=O)c1c(N)n(-c3c(C)ccc(O)c3C)c3nc(C)c(C)nc13)C2
InChIKey: VSZLUQMOTCYHTO-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.53, ALogP 3.1, HBA 8, HBD 2, PSA 115.09, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc([N+](=O)[O-])c2)c(Cl)cc1Cl
InChIKey: BHLVCBVYULZFJA-CNHKJKLMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 418.21, ALogP 2.74, HBA 7, HBD 1, PSA 141.96, QED 0.34
Compound (SMILES): C=C(F)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: BWYUHFXGQGJEFK-OAQYLSRUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 4645 nM (pChEMBL 5.329999923706055)
Descriptors: MW 525.59, ALogP 5.44, HBA 8, HBD 0, PSA 90.96, QED 0.28
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C(C)(C)O)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: STUPNIAINVIMMB-SANMLTNESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.57, ALogP 4.28, HBA 6, HBD 2, PSA 82.62, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YAVLOLUBQRHBBR-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant TEV-8His-tagged HDAC4 (648 to 1057 residues) expressed in Escherichia coli (DE3) Rosetta cells using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 361.32, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): c1cnc2[nH]cc(-c3ccc4ncnc(NCC5CCOCC5)c4c3)c2c1
InChIKey: HEJYZNPNPKXOGE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 359.43, ALogP 4.01, HBA 5, HBD 2, PSA 75.72, QED 0.58
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: GDKSDPBBGUPQCM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 420.48, ALogP 2.33, HBA 10, HBD 1, PSA 104.68, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: HHZOPFQECFWKCZ-PCPRHZMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 734.86, ALogP -1.14, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1OC
InChIKey: IJCLHJOQUAPPBT-LLVKDONJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.38, ALogP 5.5, HBA 4, HBD 1, PSA 43.38, QED 0.62
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC(C)(C)CN)CCCCCOc1ccccc1CN3
InChIKey: HLSGDZZAUXGGFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.62, ALogP 4.21, HBA 8, HBD 2, PSA 93.6, QED 0.61
Compound (SMILES): O=C1C=CC(=O)N1Nc1ccc(C(F)(F)F)c(Cl)n1
InChIKey: IKUHHUYMLTXHIZ-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 8123 nM (pChEMBL 5.090000152587891)
Descriptors: MW 291.62, ALogP 2.01, HBA 4, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1ccn(C2CC2)n1
InChIKey: BAKXXUIBLSJUDD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 422.49, ALogP 3.12, HBA 8, HBD 1, PSA 95.57, QED 0.66