lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)Oc5cccc(C)c5)C4)cc(C)nn23)cc1OC
InChIKey: GZVRZYXGUFATOX-OAQYLSRUSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.59, ALogP 4.71, HBA 8, HBD 1, PSA 90.22, QED 0.41
Compound (SMILES): COCCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2ccccc2c1=O
InChIKey: QJZJLMKJZPRDDT-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.53, ALogP 3.18, HBA 8, HBD 1, PSA 91.68, QED 0.29
Compound (SMILES): CC(=O)NCCCOc1cc2c(cc1-c1c(C)noc1C)ncc1c2n(C(C)c2ccccn2)c(=O)n1C
InChIKey: LKYWDFKSTGCTPC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 514.59, ALogP 4.07, HBA 9, HBD 1, PSA 117.07, QED 0.31
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C2(C)CC2)CC3)c1
InChIKey: RJXBPDTXYUCXKX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 1048 nM (pChEMBL 5.980000019073486)
Descriptors: MW 537.67, ALogP 5.09, HBA 7, HBD 3, PSA 108.06, QED 0.27
Compound (SMILES): C[Si]1(C)C[C@@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1.O=C(O)C(F)(F)F
InChIKey: PGOCUMIEUZYJSO-GSWLFNFOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta3 (Gly27 to Asp718 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 616.75
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(F)cc1)OCC1CCNCC1
InChIKey: KCEZOSVHPLHUHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 346.38, ALogP 4.18, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CCOC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: HWEPYGBSGLNFBC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 459.52, ALogP 3.11, HBA 9, HBD 2, PSA 131.61, QED 0.52
Compound (SMILES): CC(C)CCN1CC(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc21
InChIKey: FFYNGMDUPIRSOX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of full length human GST-tagged RSK2 using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 377.4, ALogP 3.03, HBA 6, HBD 2, PSA 81.59, QED 0.78
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)(F)C(C)(C)O
InChIKey: LEQZMPAGYNROEK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as inhibition of LTA-induced IL-6 production preincubated for 30 mins followed by LTA-stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 449.53, ALogP 4.39, HBA 7, HBD 4, PSA 99.17, QED 0.41
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3cc(S(=O)(=O)O)ccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FXGVLBNUYKQDON-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 1081.41
Compound (SMILES): O=C(/C=C/c1nc2cc(Br)ccc2[nH]1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: ZMUJLMUOPYGXJH-ZHACJKMWSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKBalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 504.77, ALogP 6.38, HBA 3, HBD 2, PSA 78.61, QED 0.22
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ccncn3)ccc21
InChIKey: KZNUTZGUODBXOA-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 515.52, ALogP 4.61, HBA 7, HBD 1, PSA 99, QED 0.42
Compound (SMILES): CCN(CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1)Cc1ccccc1
InChIKey: CVSXIGSVQBURIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 4210.4 nM (pChEMBL 5.380000114440918)
Descriptors: MW 465.62, ALogP 3.43, HBA 4, HBD 1, PSA 83.71, QED 0.47
Compound (SMILES): CN1CCC(Oc2ccc(C#CC(C)(O)c3nccs3)cc2Nc2ncnc3[nH]ccc23)CC1
InChIKey: OWXFSJIWROOFAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.59, ALogP 3.89, HBA 8, HBD 3, PSA 99.19, QED 0.38
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc(S(=O)(=O)c3ccccc3)cc2)CO1.[I-]
InChIKey: JJULADUBKGXRRF-XLCHORMMSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 2.68, HBA 4, HBD 0, PSA 52.6, QED 0.75
Compound (SMILES): O=[N+]([O-])C1C(Cc2c[nH]cn2)NC2(c3ccccc3-c3nc4ccccc4nc32)C1c1ccc(Br)cc1
InChIKey: NISMCMVQGSIUDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 16250 nM (pChEMBL 4.789999961853027)
Descriptors: MW 553.42, ALogP 4.98, HBA 6, HBD 2, PSA 109.63, QED 0.24
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCCCO
InChIKey: MJRDUILKYBITAN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 385.49, ALogP 3.37, HBA 7, HBD 4, PSA 99.17, QED 0.44
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: OQSMQUHQJAWCTB-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c(Cl)c1CNCc1cc(F)cc(F)c1
InChIKey: VEZRZVARKZVJQE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from recombinant sigma 1 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 382.24, ALogP 5.06, HBA 3, HBD 1, PSA 29.85, QED 0.67
Compound (SMILES): CC(C)(C)n1c(=O)n(Cc2cc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2cnccc21
InChIKey: WBULURWMRZCXEQ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 475.01, ALogP 4.04, HBA 7, HBD 0, PSA 78.89, QED 0.42
Compound (SMILES): CCOC(=O)c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1
InChIKey: OMVJLLWQQVXLOS-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.78, ALogP 4.1, HBA 7, HBD 2, PSA 110.52, QED 0.59
Compound (SMILES): O=c1cc(C2CCCCC2)c2c(C3CC3)[nH]nc2[nH]1
InChIKey: FGXYVPZOBRZUPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 257.34, ALogP 3.18, HBA 2, HBD 2, PSA 61.54, QED 0.87
Compound (SMILES): COC(=O)[C@H]1OCC(=S)N[C@@H]1c1ccc(OC)cc1
InChIKey: BKEZICVUTMQQDK-NEPJUHHUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using HiLyte Fluo488/QXL-520 peptide substrate by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 281.33, ALogP 1.23, HBA 5, HBD 1, PSA 56.79, QED 0.66
Compound (SMILES): CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CN(S(C)(=O)=O)C3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: ATJVTFOLWQWDLN-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 552.08, ALogP 2.11, HBA 9, HBD 0, PSA 116.27, QED 0.33
Compound (SMILES): CC(=O)NCCNCc1ccc2cc(OCc3cccc(-c4ccccc4)c3C)ccc2c1
InChIKey: ABDAJPLDQIJVFU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 5.62, HBA 3, HBD 2, PSA 50.36, QED 0.33
Compound (SMILES): CCCCCc1cc(OCCCC)cc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: SPSOKKMSOOJRGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 459.72, ALogP 7.77, HBA 3, HBD 1, PSA 47.56, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)COB4O)ncc2OC)c1
InChIKey: SKXBBWJHXABINB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 417.23
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](C(=O)N(C)C)CC1
InChIKey: SRKBDTMNOSQJFR-KOMQPUFPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 531.44, ALogP 5.54, HBA 7, HBD 2, PSA 104.65, QED 0.4
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc2ccccc2c1
InChIKey: LOIJSEMKLMLMGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 554.72, ALogP 4.52, HBA 5, HBD 1, PSA 107.5, QED 0.26
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3ccc(F)cc3F)oc2c1
InChIKey: MFMCNUFYWUBLKI-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 337.26, ALogP 4.34, HBA 4, HBD 0, PSA 52.33, QED 0.66
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)[C@H](C)N(C(=O)c3ccccc3)CC4)ccc21
InChIKey: QCEUMUQHVTVFOH-DFBJGRDBSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 5.13, HBA 5, HBD 1, PSA 88.32, QED 0.41
Compound (SMILES): CCN(CC)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: BTVYACKHYXUQPH-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 576.07, ALogP 6.37, HBA 7, HBD 1, PSA 79.82, QED 0.22
Compound (SMILES): O=C(CCc1ccc(Oc2ccccc2)cc1)C(=O)NCCc1ccccc1
InChIKey: WKTQFPIJLPYHKU-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.45, ALogP 4.34, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc4c(c3)NCC4)C[C@H]2C)c(F)c1
InChIKey: OPSJPENGSYSKQS-HUUCEWRRSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 411.48, ALogP 3.18, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1cc(O)cc(O)c1
InChIKey: CNQJEVOLIOONOT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 731.88, ALogP 4.15, HBA 13, HBD 6, PSA 184.52, QED 0.12
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2
InChIKey: REDKPOYPJIUOCM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 485.38, ALogP 5.06, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2ccccc2)C1
InChIKey: DRTSNTOTLTVTDJ-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT1A receptor expressed in HEK293T cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 251.37, ALogP 3.77, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): N#CCNCCc1ccc(S(N)(=O)=O)cc1
InChIKey: FQWFYSWCAKLOPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 105.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 239.3, ALogP -0.01, HBA 4, HBD 2, PSA 95.98, QED 0.56
Compound (SMILES): CCc1cccc(C)c1N(Cc1ccccc1)C(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: FRKHXJYZIKCHKM-PICSWQFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 496.7, ALogP 6.41, HBA 3, HBD 1, PSA 43.78, QED 0.41
Compound (SMILES): CCN(CCC/C=C1\OC(=O)c2cc(OC)c(OC)cc21)Cc1ccccc1N(C)C
InChIKey: LGSWAOKTFHVHBY-XKZIYDEJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 424.54, ALogP 4.58, HBA 6, HBD 0, PSA 51.24, QED 0.41
Compound (SMILES): CC(n1c(=O)n(Cc2cc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2cnccc21)C(F)(F)F
InChIKey: XMJNFRMXQCEUEM-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.96, ALogP 4.41, HBA 7, HBD 0, PSA 78.89, QED 0.37
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@H](c2cc(F)c(F)c(F)c2)[C@@H]3CO)ccc1-n1cnc(C)c1
InChIKey: OLTJQPQTIFFPOR-MBRPJUNBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.51, ALogP 4.53, HBA 7, HBD 1, PSA 72.11, QED 0.52
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: XQQSYSSWVQNXDX-NGXSIQFZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 681.82, ALogP 0.98, HBA 8, HBD 7, PSA 218.25, QED 0.07
Compound (SMILES): COc1ccc(CC(O)CN2CCN(CC[S+]([O-])C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: RYFOCVWJVOBSPF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 3.01 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.67, ALogP 4.03, HBA 5, HBD 1, PSA 59, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc4ccn(C)c4c3)C[C@H]2C)c(F)c1
InChIKey: PZZKJQMEYAZTNB-HZPDHXFCSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 423.49, ALogP 3.7, HBA 4, HBD 0, PSA 54.78, QED 0.65
Compound (SMILES): CC(C)Cn1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: CLNPVCGPOPKFIF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR-LBD (unknown origin) incubated with Fluorecein-SRC2-2 coactivator peptide as substrate by TR-FRET assay
Measurement: EC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 578.5, ALogP 8.72, HBA 6, HBD 1, PSA 90.38, QED 0.19
Compound (SMILES): COc1ccc2c(c1)cc(Cn1c(=O)n(C3CC3)c3ccncc31)n2CCCCO
InChIKey: JVGWFOPNVQWTBG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.49, ALogP 3.32, HBA 7, HBD 1, PSA 74.21, QED 0.46
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)CC[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: PVSRCYUGLXXTCX-URXFXBBRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 511.65, ALogP 1.96, HBA 5, HBD 3, PSA 114.61, QED 0.43
Compound (SMILES): Cc1c(N2CC[C@@H](CN)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIKey: YIVGSUPJSMHNEV-JTQLQIEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as supercoiling activity by fluorescence assay relative to control
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 347.39, ALogP 0.44, HBA 7, HBD 2, PSA 99.28, QED 0.79
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1ccco1
InChIKey: QGBOZOKKHFLRJF-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 353.21, ALogP 3.4, HBA 3, HBD 1, PSA 62.55, QED 0.92
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(C(=O)c2ccccc2Nc2ccccn2)CC1
InChIKey: YFCWIJGVXYFKAT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition of SAG-induced Hh signaling pathway by Gli luciferase reporter cell-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.5, ALogP 5.36, HBA 4, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(C(=O)N4CCCCC4)cc3)sc2c1
InChIKey: BESDIJMOOGUNEC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human NCI-H2122 cells expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 395.48, ALogP 4.18, HBA 5, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2C(=O)O)oc2ccccc12
InChIKey: OMMOTQDVOLFDRL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.31, ALogP 4.08, HBA 3, HBD 3, PSA 91.57, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C3=CC(=O)C=CC3=O)ccc2CN2CCCC2)cc1
InChIKey: DQTXBDPNXDEVFH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 452.53, ALogP 3.18, HBA 6, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIKey: MITIRDUVDFDKHI-CFTAYRILSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant Mycobacterium tuberculosis H37Rv N-terminal His6-tagged ClpC1 (1 to 145 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1028.26
Compound (SMILES): COc1cc2cc(NC(=O)[C@@H]3CCC[C@H](NCc4ccccc4)C3)c(=O)oc2cc1OC
InChIKey: UGTGSTDFYWUXNH-MJGOQNOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed type inhibition of human AChE using acetylthiocholineiodide as substrate measured for every 30 sec for 5 mins by Ellman's method
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.51, ALogP 4.1, HBA 6, HBD 2, PSA 89.8, QED 0.54
Compound (SMILES): CCN(CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1)Cc1ccccc1
InChIKey: MGJGIGGEGAQZHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 544.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 479.65, ALogP 3.82, HBA 4, HBD 1, PSA 83.71, QED 0.43
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccccc2)cc(OC)c1OC
InChIKey: GBPZEGDRVCGMTG-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 467.57, ALogP 3.47, HBA 6, HBD 2, PSA 89.13, QED 0.62
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1ccco1
InChIKey: MDMBSLGQHRPNFO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 331.28, ALogP 2.3, HBA 7, HBD 2, PSA 129.41, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CCN(C(C)=O)CC4)cc(C)nn23)cc1OC
InChIKey: KJRSWBZCBZFLMV-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.49, ALogP 2.7, HBA 7, HBD 0, PSA 72.2, QED 0.66
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(C=O)c1C
InChIKey: LNEJUACPPLIFJX-MDWZMJQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as reduction in formation of 4-quinolinol using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured after 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 288.39, ALogP 4.45, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): Fc1ccc(-c2nnc(Cn3c(CN4CCCCC4)nc4ccccc43)o2)cc1
InChIKey: YAXHUWQGNUAREZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.45, ALogP 4.26, HBA 6, HBD 0, PSA 59.98, QED 0.51
Compound (SMILES): CC1CCN2C(=O)[C@](c3ccccc3)(C34CC5CC(CC(C5)C3)C4)N=C2N1
InChIKey: MOBVMPLDZZTZAT-RZZXHHIXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 363.51, ALogP 3.68, HBA 3, HBD 1, PSA 44.7, QED 0.87
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)NCCC(=O)O)[C@H](c2ccccc2)C1
InChIKey: HHSIFRVTFVPXEK-UXHICEINSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 355.48, ALogP 4.44, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccccc2c1=O
InChIKey: WKWWMNMLVOGNTK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 297.29, ALogP 2.89, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): CNCCc1c[nH]c2cccc(O)c12
InChIKey: MTJOWJUQGYWRHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-In T-REx 293 cells assessed as induction of Gq-mediated calcium flux incubated for 1 hr by Flou4-AM dye based FLIPR assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 190.25, ALogP 1.64, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: OFIUEGPAPYOGDG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.55, ALogP 3.9, HBA 7, HBD 2, PSA 94.25, QED 0.64
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: DPYRBTRNWOLMCY-NFBKMPQASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.62, ALogP 1.57, HBA 5, HBD 3, PSA 114.61, QED 0.44
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc5c(c4)C=CS(=O)(=O)O5)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CMDJJRDLUGCOEH-QXAKKESOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.49, ALogP 0.23, HBA 12, HBD 2, PSA 167.63, QED 0.44
Compound (SMILES): O=C(O)c1cnn(-c2nc3cnn(Cc4ccc(-c5ccccc5F)c(F)c4)c3c(=O)[nH]2)c1
InChIKey: BCXAYDNFXOJLTE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.39, ALogP 3, HBA 7, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N1CC[C@](c2ccc(OCc3ccccc3C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIKey: QJKLMMVJNVLPEB-LJAQVGFWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 639.69, ALogP 5.15, HBA 6, HBD 0, PSA 97.82, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2cccc(C(F)(F)F)c2)n1
InChIKey: LIUQWNGOBCZWAS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 459.47, ALogP 4.78, HBA 5, HBD 1, PSA 65.38, QED 0.6
Compound (SMILES): Cc1cc2c(-c3ccco3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: NDEORODKVUYMFQ-NHCUHLMSSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: BET mutant TR-FRET assay (BRD2 BD1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.58, ALogP 3.67, HBA 6, HBD 3, PSA 103.26, QED 0.53
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCOCC1
InChIKey: LJZOEJSCPNVZMZ-XZOQPEGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 541.59, ALogP 2.87, HBA 5, HBD 2, PSA 99.18, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)c(Cl)c2)CC1
InChIKey: MCIPSWZBADXGOQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.95, ALogP 3.96, HBA 7, HBD 2, PSA 76.63, QED 0.63
Compound (SMILES): CO[C@H]1C[C@@H](C(=O)NCc2ccc3c(N)nccc3c2)N(C(=O)[C@@H](CC(C)C)NC2CCCCC2)C1
InChIKey: VIRPQKXERXVOHO-CAOCKLPOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of factor 11a (unknown origin)
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 495.67, ALogP 3.39, HBA 6, HBD 3, PSA 109.58, QED 0.49
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)[n+]([O-])cn1-c1ccc2[nH]c(CC(C)C)nc2c1
InChIKey: RPLGIMQNNBLBPS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDHA using NADH and pyruvate by microplate reader based assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 389.46, ALogP 3.75, HBA 4, HBD 2, PSA 89.65, QED 0.4
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CC(F)(C(=O)O)C(=O)O)OC
InChIKey: LVBNGOSRIOTEDK-QWUACUGRSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.56, ALogP 5.07, HBA 5, HBD 2, PSA 110.13, QED 0.12
Compound (SMILES): CCN(CCCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: RBALHJMWHWPFDQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 313.51, ALogP 4.95, HBA 2, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc(I)cc2)C(=O)O)cc1)C(=O)O)C(=O)O
InChIKey: WKNATUGTZPACPM-LJADHVKFSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [125I]MIP-1095 from PSMA in human PC3-PIP cells after 1 hr by gamma counter analysis
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1046.82
Compound (SMILES): Cc1nnc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OC(C)C(F)(F)F)cccn3n2)o1
InChIKey: PYPNIGUSVUTKEM-IBHQRGPUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 437.43, ALogP 3.08, HBA 9, HBD 1, PSA 93.61, QED 0.65
Compound (SMILES): O=C(O)c1cc(-c2cn(Cc3ccc(F)cc3)cc2-c2ccc(OCc3ccccc3)cc2)n[nH]1
InChIKey: KAAACEHSEUSHAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 467.5, ALogP 6.01, HBA 4, HBD 2, PSA 80.14, QED 0.29
Compound (SMILES): Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)cnn3c2)cn1
InChIKey: DYJWRRZUNKSBCH-HHHXNRCGSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to recombinant N-terminal His-tagged EP300 HAT domain (unknown origin) (1287 to 1666 residues) expressed in Escherichia coli incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.54, ALogP 4.36, HBA 7, HBD 1, PSA 88.01, QED 0.35
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)n1)c1ccc(C(F)(F)F)cc1
InChIKey: OXRHDQVFZDVXND-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 84500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 551.6, ALogP 5.47, HBA 9, HBD 2, PSA 113.94, QED 0.16
Compound (SMILES): O=C(O)c1cnn(-c2nc3scc(Cc4ccc(-c5ccccc5)cc4)c3c(=O)[nH]2)c1
InChIKey: KRHVTYAUPUDJNA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) using FAM-HIF2alpha peptide incubated for 20 to 40 mins by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 428.47, ALogP 4.13, HBA 6, HBD 2, PSA 100.87, QED 0.44
Compound (SMILES): Cc1cc(Cl)c(N2CC(C)CN(CC(=O)NC3C4CC5CC3CC(C(N)=O)(C5)C4)S2(=O)=O)c(Cl)c1
InChIKey: PYBGYWMYPIUGHN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 543.52, ALogP 3.1, HBA 4, HBD 2, PSA 112.81, QED 0.59
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc(C(F)(F)F)c1
InChIKey: XWSSWUGRNPRNER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 602.75, ALogP 6.89, HBA 6, HBD 0, PSA 56.75, QED 0.18
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: JGDNHJUPUALXCY-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 558.03, ALogP 5.28, HBA 7, HBD 3, PSA 124.7, QED 0.21
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/CN(C)C3)cc1
InChIKey: PVRJKFUTSFKLDZ-SNAWJCMRSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 560.66, ALogP 6.03, HBA 7, HBD 3, PSA 108.48, QED 0.21
Compound (SMILES): CN1c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(C)(C)C(O)C1(C)C
InChIKey: AYLCUMDOKMCRMV-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 421.46, ALogP 5.22, HBA 3, HBD 3, PSA 64.6, QED 0.62
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)c(F)c1
InChIKey: PDNOJYMMZNQRJD-KDOFPFPSSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.48, ALogP 3.39, HBA 7, HBD 1, PSA 99, QED 0.62
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(=O)O)cc(C(=O)Nc3cc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1
InChIKey: ZIPKWQNRQKOAJY-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 467.4, ALogP 4.9, HBA 3, HBD 4, PSA 125.28, QED 0.33
Compound (SMILES): O=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(OCc4c(F)cccc4C(F)(F)F)cc3CC[C@@H]12
InChIKey: CXDLRWXWEHCYEG-BVRKHOPBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at GAL-4 fused RORgammat (unknown origin) expressed in Jurkat cells by luciferase reporter gene assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 683.72, ALogP 5.6, HBA 6, HBD 0, PSA 97.82, QED 0.25
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1
InChIKey: XFHRXWSIIZECGV-MRXNPFEDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 502.48, ALogP 3.79, HBA 8, HBD 1, PSA 111.89, QED 0.44
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc4c(c3)CNC4=N)c2O)cc1
InChIKey: YJXLTNFWFWJAIE-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of activated factor IX (unknown origin) using CH3SO2-D-CHG-Gly-Arg-pNA:AcOH as substrate by fluorescence based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 331.38, ALogP 3.33, HBA 5, HBD 4, PSA 93.92, QED 0.59
Compound (SMILES): O=C1c2ccccc2-c2cnn(-c3ccccc3)c21
InChIKey: HJTAHVOXNMAJBX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human HeLa cells transfected with HRE-firefly luciferase and cytomegalovirus-promoter expressing Renilla luciferase incubated for 12 hrs under 1% O2 condition by dual luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 246.27, ALogP 3.08, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(C)c3c2C)cc1
InChIKey: QAIXUYJWVALFLV-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 666.74, ALogP 2.7, HBA 11, HBD 3, PSA 177.39, QED 0.15
Compound (SMILES): O=C(O[C@H]1[C@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: HFVXPVDJOMGUNC-IUGBKTGVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 558.49, ALogP 1.13, HBA 13, HBD 9, PSA 226.83, QED 0.11
Compound (SMILES): CC1=C[C@@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@@H](C1)[C@H]23
InChIKey: MJJWBJFYYRAYKU-JGSKXVKLSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of SERCA1 in NewZealand rabbit skeletal muscle SR vesicles using ATP as substrate incubated for 2 mins followed by Ca2+ addition by NADH coupled enzyme assay
Measurement: IC50 = 18880 nM (pChEMBL 4.71999979019165)
Descriptors: MW 562.57, ALogP 7.1, HBA 8, HBD 5, PSA 132.75, QED 0.14