lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1Cc2cc(OC)c(OC)cc2-c2cccc(NC(=O)Cc3ccccc3)c21
InChIKey: ISYFHPIGVUMXHH-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to SARS-CoV-2 N-pro assessed as dissociation constant by SPR analysis
Measurement: Kd = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 402.49, ALogP 4.89, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cc4sccc4s3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: HZLUYKXIEZSZCO-RMXLQIEMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1AR extracted from CHO cell membrane assessed as inhibition constant incubated for 60 mins by beta scintillation counter analysis
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.6, ALogP 3.81, HBA 9, HBD 3, PSA 110.08, QED 0.31
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3cc(F)ccc3oc2=O)cc1
InChIKey: HGQTWDQOYLVSFT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Activation of wild type SHP1 (unknown origin) using DiFUMP as substrate by fluorescence based microplate reader analysis
Measurement: EC50 = 28260 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.46, ALogP 3.26, HBA 5, HBD 2, PSA 91.65, QED 0.54
Compound (SMILES): O=C(Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2)NS(=O)(=O)c1cccs1
InChIKey: QHWXAAUIRMWWNI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 443.51, ALogP 4.32, HBA 6, HBD 2, PSA 118.41, QED 0.45
Compound (SMILES): C[C@H]([C@@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-OPAMFIHVSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B receptor extracted from mouse LTK- cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): CCC(=O)NCCC[C@H](NC(=O)C1(OC)CCN(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1)c1ccc(-n2cc(F)cn2)nc1
InChIKey: RNLWRWVMDQRHHC-DEOSSOPVSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 633.73, ALogP 3.43, HBA 11, HBD 4, PSA 167.87, QED 0.16
Compound (SMILES): OC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: CSGJIUAIYDKFPC-ZKIDJSGLSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Gal-1 assessed as dissociation constant by competitive fluorescence polarization method
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 522.33, ALogP 3.44, HBA 8, HBD 3, PSA 100.63, QED 0.44
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC3(O)COC3)cc21
InChIKey: ZRIXKRQYVFMXRC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 470.53, ALogP 2.21, HBA 6, HBD 2, PSA 96.69, QED 0.45
Compound (SMILES): CCc1cccc(Nc2ncnc3cc4c(cc23)NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)N4)c1
InChIKey: GYGIJCSJCILANT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 mutant (unknown origin)
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 535.56, ALogP 1.6, HBA 9, HBD 5, PSA 177.09, QED 0.3
Compound (SMILES): Cc1ccc2[nH]c(-c3c(N[C@H]4CC[C@@H](O)CC4)cc[nH]c3=O)nc2c1
InChIKey: IZOVDYYFUUSVIP-BETUJISGSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 338.41, ALogP 2.94, HBA 4, HBD 4, PSA 93.8, QED 0.59
Compound (SMILES): COc1cc(-c2nc3c(c(Nc4ccc5nc(C)cc(N)c5c4)n2)CNC3)cc(OC)c1OC.Cl
InChIKey: YFCPZAQIVVHNMM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.52, ALogP 3.96, HBA 9, HBD 3, PSA 116.44, QED 0.39
Compound (SMILES): O=C(NCc1cnn2ccccc12)c1cc(-c2cccs2)ccc1Cl
InChIKey: ZBNQUNCXSCXVFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 367.86, ALogP 4.65, HBA 4, HBD 1, PSA 46.4, QED 0.57
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCCCC[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c2ccc(-c4scnc4C)cc2)(c2ccccc2)O3)c1F
InChIKey: UASSTVMKRUZDKB-AYKOKICMSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1083.74
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: NGTMITXXZFMOEG-BRQSWTLGSA-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 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1653.92
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5[nH]ccc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: QYZXIJKAWFKISN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 178.05 nM (pChEMBL 6.75)
Descriptors: MW 540.62, ALogP 6.33, HBA 4, HBD 3, PSA 91.42, QED 0.23
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2ccc3cnn(C)c3c2)cc(-c2cnn(C)c2)c1
InChIKey: KLJDWIICVLKCFV-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 536.68, ALogP 5.38, HBA 7, HBD 1, PSA 77.21, QED 0.27
Compound (SMILES): C/C=C1\SC(=O)N(CNc2nc(-c3cc(Cl)cs3)c(Nc3ccc(S(N)(=O)=O)cc3)s2)C1=O
InChIKey: IBCQSCQCHMWVKS-SILLCRNTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 542.09, ALogP 4.88, HBA 10, HBD 3, PSA 134.49, QED 0.36
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N6CCC(O)C6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: JBFDALPTAIDUTC-QRPPZUAUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 553.46, ALogP 2.81, HBA 9, HBD 4, PSA 133.55, QED 0.3
Compound (SMILES): O=C1CN(c2c(O)cc3ccccc3c2F)S(=O)(=O)N1
InChIKey: RUFBWCXUZHROGC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 8.39 nM (pChEMBL 8.079999923706055)
Descriptors: MW 296.28, ALogP 0.87, HBA 4, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: QBJRCVVFWMYGQL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader assay
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 430.48, ALogP 5.13, HBA 5, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: OCTRHNDIUYESKQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 237.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.47, ALogP 4.14, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC3CC3)c(C)nc21
InChIKey: LFUQAELFBVRJHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation in human HCC1569 cells incubated for 6 hrs by In-cell Western assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 381.44, ALogP 1.91, HBA 7, HBD 3, PSA 129.16, QED 0.64
Compound (SMILES): CNC(=O)c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccncc5)cc4C)n3)CC2)cc1
InChIKey: WPVBDGFVPATIQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 552.68, ALogP 4.88, HBA 8, HBD 3, PSA 112.5, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3ccccc3C)cc2)c2c(N)noc2n1
InChIKey: YNKHXFQMMVTEIS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.4, ALogP 4.34, HBA 5, HBD 2, PSA 94.04, QED 0.57
Compound (SMILES): COc1ncc(-c2cc(-c3cnc(OC)nc3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIKey: UIMZZBONBOZLIA-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 542.64, ALogP 4.36, HBA 9, HBD 1, PSA 111.59, QED 0.3
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)c(F)c1)NC1CC1
InChIKey: IEHGAFHYJSFSOW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 519.91, ALogP 5.35, HBA 5, HBD 3, PSA 109, QED 0.3
Compound (SMILES): O=C(c1cnc(N2CCC(F)CC2)s1)N1CCC2(CCOCC2)C1
InChIKey: BYNGGXFGYCSEMA-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 353.46, ALogP 2.72, HBA 5, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C(C)C)c2)cc(-c2cnn(C(F)F)c2)c1
InChIKey: AWTPEWRHTMMUCX-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 550.65, ALogP 6.13, HBA 7, HBD 1, PSA 77.21, QED 0.24
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(O)O)cc3F)ccnc2n1
InChIKey: NXBWTIMGPGYNQT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 364.27, ALogP 3.25, HBA 5, HBD 2, PSA 101.77, QED 0.67
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)n3)cs2)cc1
InChIKey: INELYXFMODQJAT-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 430.49, ALogP 3.22, HBA 7, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@H]4CCCN4)c3)c2n1
InChIKey: HJADPZWPTZMOEH-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK1 (438 to end residues) extracted from baculovirus infected in Sf9 cells using KKHTDDGYMPMSPGVA as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 449.54, ALogP 3.53, HBA 9, HBD 3, PSA 105.99, QED 0.41
Compound (SMILES): COC(=O)c1sccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: FXCFCVSRUBLBSX-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 342.35, ALogP 2.24, HBA 7, HBD 1, PSA 115.61, QED 0.51
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccc(CC(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: ZWRQMNBQZCSCAD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 645.14, ALogP 5.34, HBA 7, HBD 5, PSA 140.03, QED 0.1
Compound (SMILES): CCc1nc(-c2cnc(N)c(C(F)(F)F)c2)c2ccc(C3CCN(C)CC3)cn12
InChIKey: IZBJBOPQSXLZON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp method
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 403.45, ALogP 4.37, HBA 5, HBD 1, PSA 59.45, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2ccc(Cl)cc2Cl)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: RRJDQWQESSZUHR-QMIHWGKISA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 537.41, ALogP 4.66, HBA 3, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CCOc1ccc2c(c1)CC(C(=O)NCc1ccco1)CO2
InChIKey: NCURBOVRPRIUEK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.34, ALogP 2.55, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): N=C(N)NS(=O)(=O)c1ccc(/N=N/Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: RHVIJAQPZXZDDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA II assessed as inhibition constant
Measurement: Ki = 8.16 nM (pChEMBL 8.09000015258789)
Descriptors: MW 408.31, ALogP 2.66, HBA 5, HBD 4, PSA 132.79, QED 0.12
Compound (SMILES): O=C(O)c1ccccc1NC1=C(Cl)C(=O)N(c2ccc(I)c(Cl)c2)C1=O
InChIKey: VKVRGNIDXOWHPC-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin) using 5'-TAGACATTGCCATTCTCGATAGG (m6A) TCCGGTCAAACCTAGAC GAATTCCA-3' as substrate measured after 2 hrs in presence of 2-OG by PAGE based restriction enzyme digestion assay
Measurement: IC50 = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 503.08, ALogP 4.08, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(C(=O)O)c3)c3c4ccccc4n(C(C)C)c(=O)c32)cn1
InChIKey: GCBHGOLAIXEZMJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 1922.1 nM (pChEMBL 5.71999979019165)
Descriptors: MW 497.56, ALogP 5.08, HBA 7, HBD 2, PSA 111.15, QED 0.33
Compound (SMILES): Cn1ccc(-c2ccc3c(Nc4ccc5scnc5c4)ncnc3c2)n1
InChIKey: DIVCUJUASGADTM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): COc1cc(-c2ccc3ncc(Nc4ccc(NC(=O)C5CC5)c(C#N)c4)nc3c2)cc(OC)c1OC
InChIKey: FIKLKCKEULBBMV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 495.54, ALogP 5.29, HBA 8, HBD 2, PSA 118.39, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SCZBQAHSFFLNOA-KNKFUXTQSA-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 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1935.11
Compound (SMILES): CC(C)n1cc(-n2nc(C(=O)Nc3cccc(C(=O)O)c3)c3c2C(=O)N(c2ccccc2)CC3)cn1
InChIKey: MAAPLGZSCTXQBD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 335.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 484.52, ALogP 3.8, HBA 7, HBD 2, PSA 122.35, QED 0.43
Compound (SMILES): COc1cc(F)c2nc(-c3cc(C)cc4cnc(OC)nc34)sc2c1
InChIKey: HTXPYGLRHQEGMI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 41.23 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.39, ALogP 4.37, HBA 6, HBD 0, PSA 57.13, QED 0.55
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(F)cc3OC)n2)c2ccccc21
InChIKey: JYGNQIKOCWIQEA-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.44, ALogP 4.65, HBA 6, HBD 2, PSA 81.07, QED 0.45
Compound (SMILES): CCc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: XTANUSAPYBBGOF-NEWSRXKRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 269.43, ALogP 3.94, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1cncc(-c2cn(C3(c4ccc(N5CCC[C@@H](NCC6CCC6)C5)nn4)CC3)nn2)c1
InChIKey: BFWHYXNVYGZOGN-HXUWFJFHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 460.59, ALogP 3.03, HBA 9, HBD 1, PSA 93.88, QED 0.55
Compound (SMILES): CNCC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: SEMZQUNAJYMWMC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 277.33, ALogP 1.78, HBA 4, HBD 3, PSA 79.62, QED 0.62
Compound (SMILES): CCCc1ccc(S2(=O)=N[Se]c3cc(CCC)ccc32)cc1
InChIKey: SWXPFEMJNJULMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 378.4
Compound (SMILES): c1ccc(Oc2ccccc2-c2ccccc2NCCCn2ccnc2)cc1
InChIKey: BNPNYXKMLZTOAN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.47, ALogP 5.84, HBA 4, HBD 1, PSA 39.08, QED 0.4
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1Cc2ccccc2[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: XYNFPKMUFSYAIG-BHBSRLOASA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 711.72, ALogP 5.96, HBA 6, HBD 3, PSA 136.48, QED 0.2
Compound (SMILES): C[C@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(OCCO)cn1
InChIKey: AIKATVNPTUCXJK-JTQLQIEISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 421.28, ALogP 3.4, HBA 5, HBD 2, PSA 91.34, QED 0.67
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc6c(Cl)nn(CC(F)F)c6c5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: NIYLWMVLASVJAJ-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 686.09, ALogP 5.34, HBA 11, HBD 1, PSA 129.65, QED 0.18
Compound (SMILES): CC1(O)CCN(c2ncnc3c2ccn3[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)CC1
InChIKey: XZLLNQBTOXFRIZ-QMTRIVCPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 581.52, ALogP 3.59, HBA 9, HBD 4, PSA 133.55, QED 0.28
Compound (SMILES): COc1cc(C(CC(=O)O)CN2CC(C(F)(F)CCc3ccc4c(n3)NCCC4)C2)ccc1Cl
InChIKey: XQQLWTBGPIHYDA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 493.98, ALogP 4.86, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): Cc1nc(-c2cc(F)c(OCC3CC3)c(Br)c2)sc1C(=O)O
InChIKey: FEPOSVQNWMMWFM-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 45.76 nM (pChEMBL 7.340000152587891)
Descriptors: MW 386.24, ALogP 4.51, HBA 4, HBD 1, PSA 59.42, QED 0.82
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: YCNDGQTWQLFRTC-PFHKOEEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 414.38, ALogP -0.55, HBA 11, HBD 4, PSA 174.71, QED 0.41
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1C(F)(F)F)c1ncccc1Cl
InChIKey: SOQCHRWLLYULBS-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 347.75, ALogP 4.23, HBA 4, HBD 1, PSA 66.7, QED 0.9
Compound (SMILES): O=C(NNC(=S)NCc1ccccc1)c1ccc(Nc2nccc(-c3ccccn3)n2)cc1
InChIKey: VCTITXZQQFRBEG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha (unknown origin) by Alpha Screen assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 455.55, ALogP 3.59, HBA 6, HBD 4, PSA 103.86, QED 0.26
Compound (SMILES): O=C(NO)[C@H](CNCc1ccccc1)OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: BQUJMBHXKUMBOL-LJAQVGFWSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 499.61, ALogP 3.1, HBA 6, HBD 3, PSA 83.06, QED 0.23
Compound (SMILES): CC1(N)CCN(c2cnc3c(Sc4ccncc4Cl)n[nH]c3n2)CC1
InChIKey: DQJCAYFXCJJSOW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild type SHP2 (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 375.89, ALogP 2.87, HBA 7, HBD 2, PSA 96.61, QED 0.73
Compound (SMILES): Oc1ccc(Br)cc1-c1nc(NCc2ncccn2)c2ccccc2n1
InChIKey: XNMVNVVHROHBSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 408.26, ALogP 4.17, HBA 6, HBD 2, PSA 83.82, QED 0.53
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(-c2cccs2)n(CC2CC2)n1
InChIKey: FDECKDNMCRBAGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.43, ALogP 2.52, HBA 5, HBD 2, PSA 67.15, QED 0.86
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCCC[C@H]32)cc1
InChIKey: MCLALBOYUDOTBU-RTBURBONSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.53, ALogP 4.87, HBA 4, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2CCCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: OWPGQUQWZINWGN-HOYKHHGWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.54, ALogP 4.72, HBA 3, HBD 3, PSA 70.23, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCNCC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: YLXGGHOAADUJNG-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 411.55, ALogP 4.52, HBA 4, HBD 3, PSA 55.98, QED 0.44
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CC(N)=O)c2)cc(-c2cccs2)c1
InChIKey: OJVYQKVDKYEIGA-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.68, ALogP 4.5, HBA 7, HBD 2, PSA 102.48, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: ONMZHLYXEIFXCO-GBKKEIANSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 4041.75
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NN(C(F)(F)F)C(=O)[C@]2(Cc2ccccc2)C1
InChIKey: NMWYNIJNEQVCEY-JIPXPUAJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Agonist activity at rat GHSR expressed in CHO cells incubated for 60 min by FLIPR assay
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 559.59, ALogP 2.6, HBA 6, HBD 2, PSA 117.33, QED 0.46
Compound (SMILES): CC1=C(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(c2ccc(F)c(F)c2)NC(=O)N1
InChIKey: ZADYXJVJECITDJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 456.38, ALogP 2.64, HBA 5, HBD 2, PSA 92.15, QED 0.7
Compound (SMILES): COc1ccc(CNc2nc(C(C)c3c(F)cccc3F)cc(=O)[nH]2)cc1
InChIKey: BOVGCJSHRBCUMO-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N mutant
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.39, ALogP 3.82, HBA 4, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)cc1
InChIKey: NYSQSHMJMLISFX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 477.47, ALogP 3.75, HBA 7, HBD 3, PSA 113.08, QED 0.5
Compound (SMILES): CC(=O)Nc1cc(O)c(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc1Cl
InChIKey: ROBPMUIFBKVJKL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetyl-or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.98, ALogP 5.26, HBA 4, HBD 2, PSA 69.64, QED 0.59
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N(C)C1CCN(CCc2ccccc2)CC1
InChIKey: QUFZRPAFYAEHBC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-PTZ from S1R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 407.6, ALogP 4.24, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CC(F)F)c(C)nc21
InChIKey: VPNUHBRRZRYORN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation in human HCC1569 cells incubated for 6 hrs by In-cell Western assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.38, ALogP 1.76, HBA 7, HBD 3, PSA 129.16, QED 0.62
Compound (SMILES): O=C(O)C(CC1CCCCC1)(OCc1n[nH]c2cc(-n3nnc4c(F)cc(Br)cc43)ccc12)C(=O)O
InChIKey: BFXABRRCZAEHQH-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 560.38, ALogP 4.59, HBA 7, HBD 3, PSA 143.22, QED 0.27
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(Br)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: WYCUPLCASIXUNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 797.7 nM (pChEMBL 6.099999904632568)
Descriptors: MW 660.55, ALogP 5.48, HBA 10, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(COc2cc(-c3cnn[nH]3)cc3c(Br)c(C(F)(F)P(=O)(O)O)sc23)cc1
InChIKey: ZIPCRVPKLAFEMK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based analysis
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 594.35, ALogP 4.66, HBA 7, HBD 3, PSA 142.47, QED 0.26
Compound (SMILES): CC(=O)NC(C)(C)C#Cc1ccc2c(c1)N(C)C(=O)C(C(=O)Nc1cn(Cc3ccccc3)cn1)CC2
InChIKey: UYDDRAHXVBXWHI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 497.6, ALogP 3.36, HBA 5, HBD 2, PSA 96.33, QED 0.42
Compound (SMILES): Cc1cc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc(C)c1C
InChIKey: GHIHAUXBDQWBTI-VWLOTQADSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 495.65, ALogP 6.42, HBA 5, HBD 1, PSA 70.87, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1c(F)cccc1Cl
InChIKey: GJKMTLKJOCTLJP-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 447.82, ALogP 6.22, HBA 2, HBD 2, PSA 57.78, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(C(=O)Nc3cccc(C(=O)O)c3)c3c2C(=O)N(c2ccccc2)CC3)cc1
InChIKey: VGKCVNGLESTUSU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 1532.2 nM (pChEMBL 5.820000171661377)
Descriptors: MW 508.58, ALogP 5.32, HBA 5, HBD 2, PSA 104.53, QED 0.38
Compound (SMILES): Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(=O)NO)cc2)C2=NCCN23)c1
InChIKey: XZUJPXJITKVSGH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 54.76 nM (pChEMBL 7.260000228881836)
Descriptors: MW 445.52, ALogP 2.29, HBA 6, HBD 2, PSA 88.48, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: WPLUGRNVLSHBBM-JEHQIOFNSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at recombinant human GLP-2R overexpressed in HEK293 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 3591.04
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](C)(O)c1cnc(C(F)(F)F)c(Cl)c1
InChIKey: YINCZGIEUSJQNR-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.8, ALogP 3.39, HBA 6, HBD 1, PSA 72.94, QED 0.72
Compound (SMILES): CCCC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc1O2
InChIKey: OGGSTABHPKWTDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 573.67, ALogP 4.3, HBA 9, HBD 1, PSA 103.79, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)N(C)CC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: BUNVABYQBSGAQB-ZHGWMNQNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2290.55
Compound (SMILES): CC12CC(NC(=O)[C@@H](c3ccccc3)N(C(=O)Cc3cnnn3-c3ccccc3)C3CCCC3)(C1)C2
InChIKey: KIPZBODCEONOMZ-CSJMBUEXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 483.62, ALogP 4.38, HBA 5, HBD 1, PSA 80.12, QED 0.52
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3ccc(Cl)c(Cl)c3)nc2C1
InChIKey: BUDGTVSIAUARCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.22, ALogP 4.68, HBA 4, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): Nc1nc(NC2=NC(c3ccccc3)=CC(c3cccc([N+](=O)[O-])c3)N2)nc(N2CCOCC2)n1
InChIKey: NUBUPDZJTNKFGW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP-4 (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 473.5, ALogP 2.35, HBA 11, HBD 3, PSA 156.72, QED 0.37
Compound (SMILES): O=c1[nH]c2c(c(=O)n1Cc1ccc(C(F)(F)F)cc1)CN(Cc1cccc([N+](=O)[O-])c1)CC2
InChIKey: PNWFKFMFPUOMLB-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 460.41, ALogP 3.07, HBA 6, HBD 1, PSA 101.24, QED 0.47
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccccc3F)cc2)c2ccc3ccccc3c2N1
InChIKey: YESCPZVDENUELI-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 475.5, ALogP 4.79, HBA 4, HBD 2, PSA 95.58, QED 0.42
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cnc(OC(C)C)nc34)sc2c1
InChIKey: WBZFKOZXOABTCN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 399.9, ALogP 5.66, HBA 6, HBD 0, PSA 57.13, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccccc1NC(=O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: XKBUPHWMVACSTK-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.45, ALogP 4.76, HBA 4, HBD 1, PSA 76.38, QED 0.54
Compound (SMILES): O=C(NCCc1cnc[nH]1)c1ccc(C(=O)NCCc2cnc[nH]2)cc1
InChIKey: LNYCWKAPVGWLRX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of QPCTL (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.4, ALogP 1.08, HBA 4, HBD 4, PSA 115.56, QED 0.49