lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)NCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: ZMYPJUHAZZSTQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 211.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 414.54, ALogP 3.41, HBA 7, HBD 2, PSA 101.8, QED 0.59
Compound (SMILES): CCCCNc1nc(N)nc2c(C)nn(Cc3ncc(C4CCNCC4)cc3OC)c12
InChIKey: PIWWAZGACIXNOP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 424.55, ALogP 2.85, HBA 9, HBD 3, PSA 115.8, QED 0.47
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4cnn(C)c4)nc3c2)cnc2c1NCCO2
InChIKey: KABXTOSOJYVBHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 388.44, ALogP 2.86, HBA 9, HBD 3, PSA 115.8, QED 0.46
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc4c(c3)CCO4)n(-c3ccnc(N[C@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: SENNPTARPYDLDL-GGYWPGCISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 499.58, ALogP 1.89, HBA 8, HBD 2, PSA 128.26, QED 0.53
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(OC(F)(F)F)c(Cl)c2)c(C(F)(F)F)c1
InChIKey: DQYOLYXFVJZZDU-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 688.92, ALogP 8.07, HBA 6, HBD 2, PSA 113.45, QED 0.17
Compound (SMILES): N[S+]([O-])(=NC(=O)Nc1c2c(nc(C3CC3)c1C1CC1)CCC2)c1nn(C2CC2)cc1F
InChIKey: XISNGTDPYGBDOB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 444.54, ALogP 3.93, HBA 5, HBD 2, PSA 121.25, QED 0.68
Compound (SMILES): C=Cc1ccn2cc(CNC(=O)c3cc(=O)n4ccccc4n3)nc2c1
InChIKey: OVNWWLFBHDCUQT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.36, ALogP 1.92, HBA 6, HBD 1, PSA 80.77, QED 0.61
Compound (SMILES): CC(C)c1cccc(NC(=O)c2nnsc2NC(=O)c2cncc(C(F)(F)F)c2)c1
InChIKey: IVOFTCHJZHECDC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 36 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P275
Assay: Inhibition of human USP36 (81 to 461 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.43, ALogP 4.58, HBA 6, HBD 2, PSA 96.87, QED 0.61
Compound (SMILES): COc1cncc(-c2c[nH]c3ncc(NCc4cccc(F)c4)cc23)c1
InChIKey: OFCGNVFTPGMPRK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.38, ALogP 4.38, HBA 4, HBD 2, PSA 62.83, QED 0.56
Compound (SMILES): CCCOc1ccc(C(=O)/C=C/c2cc(Cl)c(O)cc2OC)cc1
InChIKey: MOEDWZGLSMWFEU-RMKNXTFCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma using GP-BAN as fluorescent substrate preincubated for 5 mins followed by substrate addition and measured for 20 mins by microplate reader analysis
Measurement: IC50 = 11380 nM (pChEMBL 4.940000057220459)
Descriptors: MW 346.81, ALogP 4.74, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(OC4CCCC4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: JZNSQQDTUQSLIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 471.57, ALogP 4.05, HBA 7, HBD 2, PSA 98.74, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC1=O
InChIKey: DIMDBQRQPGWYHF-ARDWWLFMSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1564.79
Compound (SMILES): CC(C)(C)c1cccc(-c2nc3cc(O)c(O)c(O)c3c(=O)[nH]2)c1
InChIKey: NPXURFUHUJZXJT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 8423 nM (pChEMBL 5.079999923706055)
Descriptors: MW 326.35, ALogP 3, HBA 5, HBD 4, PSA 106.44, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccccc2NCc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: ZHWKEGAAARYWOJ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 484.56, ALogP 7.36, HBA 4, HBD 1, PSA 33.73, QED 0.3
Compound (SMILES): Cc1ccc(C(CCCc2c[nH]cn2)c2ccc(C)cc2)cc1
InChIKey: QPIUAAWRHUZOTB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3499.45 nM (pChEMBL 5.460000038146973)
Descriptors: MW 304.44, ALogP 5.18, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccccc4)c(F)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: JKDOLJKPWNOURO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 531.59, ALogP 6.08, HBA 7, HBD 2, PSA 97.84, QED 0.24
Compound (SMILES): CC(=O)N1CCSc2ccccc21
InChIKey: PYKFJPVDBKHNMM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 193.27, ALogP 2.15, HBA 2, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): CCOCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN)cc1
InChIKey: ASYCDKIDNUIZHN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.48, ALogP 3.27, HBA 7, HBD 2, PSA 91.98, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(Nc3nc(-c4cccnc4)cs3)c2C)cc1
InChIKey: OHNLUXGCTQUFOI-QWOOXDRHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 699.9, ALogP 6.31, HBA 9, HBD 3, PSA 133.75, QED 0.12
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Cc1ccncc1
InChIKey: GGEXZZTTYULMGE-NWDGAFQWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 259.27, ALogP 3.11, HBA 2, HBD 1, PSA 33.12, QED 0.88
Compound (SMILES): CCOC(=O)COC(=O)Nc1ccccc1C#N
InChIKey: ZNDJQLJMOWIXIR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 248.24, ALogP 1.67, HBA 5, HBD 1, PSA 88.42, QED 0.82
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCCCc2ccccc2)=C1C
InChIKey: PXASRTHMOZEGGH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.95, ALogP 4.75, HBA 4, HBD 0, PSA 55.84, QED 0.42
Compound (SMILES): COc1nnc(NC(=O)c2cnc(OC3CC3)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: DUDASRWRFUNIJH-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 433.88, ALogP 3.46, HBA 9, HBD 1, PSA 108.35, QED 0.56
Compound (SMILES): COc1ccccc1C(=O)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIKey: CEBKSJMBCGDZLK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.48, ALogP 4.2, HBA 7, HBD 2, PSA 81.07, QED 0.45
Compound (SMILES): O=C(O)CCc1nc2ccccc2c(=O)n1CC(=O)NCc1ccccc1Cl
InChIKey: LQYSTVLFKCNSBW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.83, ALogP 2.38, HBA 5, HBD 2, PSA 101.29, QED 0.63
Compound (SMILES): N#CN1CC2CCCC(Nc3cccc(C(F)(F)F)c3)C2C1
InChIKey: GERZPMVLKADKPE-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD1 (209 to 426 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.33, ALogP 3.7, HBA 3, HBD 1, PSA 39.06, QED 0.85
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(Nc6cccc(S(=O)(=O)N7CCOCC7)c6)c5)cc24)CCCCC3)C1
InChIKey: WRFGXXCXIRTJNE-UQIIZPHYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 598.77, ALogP 4.87, HBA 8, HBD 2, PSA 113.68, QED 0.3
Compound (SMILES): CC(=O)NCc1ncc(NC(=O)c2ccc(C(F)(F)F)c(-c3cn(C)cn3)c2)c(-c2ccccc2)n1
InChIKey: WOXZGVPKIRNQQA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using Kinase substrate 22 pre-incubated with compound for 10 mins followed by substrate and ATP addition measured after 30 mins by mobility shift assay based caliper reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.48, ALogP 4.45, HBA 6, HBD 2, PSA 101.8, QED 0.41
Compound (SMILES): Cc1n[nH]c2ccc(-c3cnc4ccc(N5CCO[C@H](C)C5)nn34)cc12
InChIKey: YHNTYSIPXOSJTG-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human TAK1 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.41, ALogP 2.81, HBA 6, HBD 1, PSA 71.34, QED 0.6
Compound (SMILES): CNCC(=O)NC(Cc1cccc(OC)c1I)C(=O)OC
InChIKey: HHACPAUQPPKFJU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.22, ALogP 0.72, HBA 5, HBD 2, PSA 76.66, QED 0.52
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)CCC(N)=O)cc12
InChIKey: BJCDFQFXAIJBFI-BBRMVZONSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 413.48, ALogP 1.59, HBA 5, HBD 4, PSA 150.1, QED 0.47
Compound (SMILES): Cc1cc(CNCCCC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
InChIKey: RWXCSOWWDBANDF-YOWUPJJWSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to human NSD3 PPWP1 domain (247 to 402 residues) expressed in Escherichia coli assessed as dissociation constant
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1028.35
Compound (SMILES): CCC(C)CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: LFABIILHNFFOIM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 15.01 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.5, ALogP 2.41, HBA 7, HBD 2, PSA 92.8, QED 0.46
Compound (SMILES): Brc1ccc2[nH]nc(C3=CCCNC3)c2c1
InChIKey: OZAHEVLLVSEENQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 278.15, ALogP 2.7, HBA 2, HBD 2, PSA 40.71, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3nnn[nH]3)cc2)ccc1Cl
InChIKey: MMLNSVHIHRIWRU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 300.71, ALogP 2.89, HBA 4, HBD 2, PSA 91.76, QED 0.78
Compound (SMILES): C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)\c1nnc(-c2ccco2)o1
InChIKey: NCBZNPZLVYPKPG-BUHFOSPRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Cbz-Phe-Arg-AMC as substrate pretreated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.41, ALogP 5.35, HBA 6, HBD 0, PSA 69.88, QED 0.41
Compound (SMILES): Cc1c(/C=C/n2nnnc2C(C)NCCCO)cccc1-c1ccccc1
InChIKey: LXSRIEKOKMWJSZ-WYMLVPIESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PD-1/PD-L1 interaction measured after 1 hr by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 363.47, ALogP 3.31, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(=O)NC#N)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: WKOKPOKDYFJFDO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 2979 nM (pChEMBL 5.53000020980835)
Descriptors: MW 438.49, ALogP 3.44, HBA 7, HBD 1, PSA 96.07, QED 0.39
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1cccc(F)c1F.Cl
InChIKey: NVSFDSQTKASYKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 300.37, ALogP 2.49, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c(O)c1F
InChIKey: MAKVRVWLDXEPDI-TVTNDZMWSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 557.65, ALogP 2.38, HBA 8, HBD 4, PSA 155.65, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)Nc1c(C)cc(S(=O)(=O)N[C@H](C)C2CCN(C)CC2)cc1Cl
InChIKey: ZEDJVOTUUKLHRW-QGZVFWFLSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.03, ALogP 4.22, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CCCC1
InChIKey: BHDRCBRVTBITOC-LELXDKESSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 426.59, ALogP 4.43, HBA 6, HBD 1, PSA 66.82, QED 0.67
Compound (SMILES): Cn1ncc2c(NC3CCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: DJLJWNOKVJPLSW-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 337.43, ALogP 2.44, HBA 7, HBD 3, PSA 93.68, QED 0.64
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3cc(Br)ccc3o1)C2
InChIKey: ITCNOQVQDHBWRR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 676.03, ALogP 6.37, HBA 6, HBD 1, PSA 98.08, QED 0.18
Compound (SMILES): Nc1nc2cc(-c3nn(CCCC(=O)OCc4ccccc4OCc4c(-c5ccccc5)no[n+]4[O-])c4ncnc(N)c34)ccc2o1
InChIKey: SUFRFSVXWPITEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4E-BP1 peptide as substrate incubated for 45 mins in presence of ATP by Lance Ultra assay
Measurement: IC50 = 45.12 nM (pChEMBL 7.349999904632568)
Descriptors: MW 633.63, ALogP 4.19, HBA 14, HBD 2, PSA 210.17, QED 0.15
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccc(N2CCOCC2)cc1
InChIKey: YEAWFNUSZVSSLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.44, ALogP 1.42, HBA 8, HBD 3, PSA 139.36, QED 0.44
Compound (SMILES): CN[C@H]1C[C@H](Nc2cc(C(C)C)nc3ccnn23)C1
InChIKey: SDTRCBAMAPSSLY-XYPYZODXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 259.36, ALogP 2.02, HBA 5, HBD 2, PSA 54.25, QED 0.88
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)C4=Cc5cc(Br)cc(Br)c5OC4)ccc3C2=O)C(=O)N1
InChIKey: QKPKDXGPDMVCIR-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Protac activity at CRBN/CK1alpha (unknown origin) transfected in HEK293T cells incubated for 24 hrs by flow cytometry analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 575.21, ALogP 3.39, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC2(CCCC2)CC1C(=O)N[C@@H](CCC(C)(F)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: DDNKJVYYJPDFOE-OWJBEEKMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using SEQ peptide as substrate pre-incubated for 30 min followed by substrate addition measured after 4 hrs by FRET assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 570.68, ALogP 3.08, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCc2ccccc2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: CGWWCEKZAZIAJM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.52, ALogP 2.93, HBA 7, HBD 4, PSA 127.93, QED 0.33
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)cc3F)no2)CCCN1c1ccc(F)cc1
InChIKey: CWSDIZPKHIISKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.36, ALogP 4.45, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)c([S@+](C)[O-])cc2OC)s1
InChIKey: NDLSBKCTPJLMSC-LJAQVGFWSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.53, ALogP 3.22, HBA 8, HBD 1, PSA 109.29, QED 0.6
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)C(C)C)c2ccc(-c3ccncc3)cc21
InChIKey: FJVJLSMEQZFJQA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 399.56, ALogP 4.23, HBA 4, HBD 1, PSA 63.99, QED 0.62
Compound (SMILES): CC1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)CCO1
InChIKey: HKOHBSFGQVYMGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 379.44, ALogP 3.36, HBA 4, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: PRINQVOPCIUVES-SEBCAVNDSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1883.13
Compound (SMILES): O=C1CCC(n2ncc3ccccc32)C(=O)N1
InChIKey: MXJZNPWGQKNANB-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.24, ALogP 1.01, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(Cn2ccc3cc(C(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: OGOUVFOKYOKPNY-XMURTRJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human HDAC1 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 457.57, ALogP 4.75, HBA 4, HBD 3, PSA 83.36, QED 0.37
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3nnn(C)n3)c2)nc1C
InChIKey: GGXOWSHRSUEALX-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 443.49, ALogP 1.58, HBA 10, HBD 2, PSA 140.99, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ccn2)cc1OC
InChIKey: YGLNFSNFANRIFJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.43, ALogP 2.81, HBA 6, HBD 3, PSA 109.78, QED 0.41
Compound (SMILES): COc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(C(=O)O)cc4)nc32)c1
InChIKey: VAFFITXRGIZQLG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 405.37, ALogP 1.58, HBA 7, HBD 3, PSA 153.19, QED 0.46
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OC2CC2)c1Cl)C(=O)OC1CC1
InChIKey: NESIYRJWYRMMHZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 434.75, ALogP 2.65, HBA 6, HBD 2, PSA 110.8, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)OCCSc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: FWXJZMWFCKTWBW-LNLFQRSKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 449.57, ALogP 2.13, HBA 6, HBD 3, PSA 113.6, QED 0.26
Compound (SMILES): O=C(CCN1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1)NO
InChIKey: REUYZHBJLQJBPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 469.33, ALogP 2.06, HBA 6, HBD 5, PSA 139.45, QED 0.31
Compound (SMILES): Cc1c(NCc2cnn(C)c2)cc(OC[C@H]2C[C@@H]2c2ccccn2)nc1Cl
InChIKey: DOTYRVOIMKYXAM-CVEARBPZSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in human AD293 cells cytosolic fraction using cAMP as substrate by fluorescence polarization assay
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 383.88, ALogP 3.97, HBA 6, HBD 1, PSA 64.86, QED 0.63
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)OC(C)(C)C)CC3)CC2)c1
InChIKey: JTLPQCZWUVHUDG-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 480.09, ALogP 5.51, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(C(=O)NC4CCC(C(=O)NC(CO)(CO)CO)CC4)cc1F)(C3)C2
InChIKey: AGOMXPNDYJJRAD-MZONKSDOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 588.72, ALogP 2.82, HBA 6, HBD 7, PSA 160.02, QED 0.23
Compound (SMILES): CCOc1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)ncc1C(N)=O
InChIKey: ISFJBCHVYJQBFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 catalytic domain (1 to 346 residues) using His-tagged SLP76 as substrate assessed as reduction in substrate phosphorylation preincubated for 30 mins followed by substrate and ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 448.53, ALogP 3.46, HBA 8, HBD 3, PSA 114.63, QED 0.48
Compound (SMILES): CNC(=O)c1cncc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)c1
InChIKey: WLYMWKSPKRZKQX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.42, ALogP 1.92, HBA 8, HBD 2, PSA 118.99, QED 0.69
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCF)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: MOQWSIABFGAXAW-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 467.54, ALogP 3.84, HBA 7, HBD 1, PSA 113.6, QED 0.51
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cccnc5)cccc34)CC2)s1
InChIKey: ZRRURNPVVSZWQV-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 582.71, ALogP 3.44, HBA 11, HBD 2, PSA 142.54, QED 0.32
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cn(C)c3ccccc23)s1
InChIKey: VUEQWPNTEUQPLT-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.45, ALogP 3.66, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): COc1cc(C(=O)O)cc2sc(C3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3)nc12
InChIKey: DDKZVNGQZHZESD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 560.5, ALogP 7.47, HBA 7, HBD 1, PSA 88.69, QED 0.25
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: AZSGFRVSSPAMNH-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.46, ALogP 4.41, HBA 7, HBD 3, PSA 93.68, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)c5ccccc5)c4)c3c2)c1
InChIKey: HVHQESDYSNTWHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 14680 nM (pChEMBL 4.829999923706055)
Descriptors: MW 486.53, ALogP 5.09, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): c1ccc(CNCc2ccccc2OCc2ccccc2)cc1
InChIKey: SBBNQXRAFDRJBS-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 ~ 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 303.41, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Cc1nnc(-c2ccc(-c3c(F)cc(F)c4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: ZKIJYXSTJPLSCY-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body preparations using ceramide and UDP-glucose as substrate by UDP-Glo based luminometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.39, ALogP 4.65, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): COc1ccc(-c2noc(C(=O)NCCc3ccc(C(=O)N4CC(F)C4)cc3)n2)cc1OC
InChIKey: RRHKDPDPFHKHDT-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis N-terminal His-6 tagged Pks13 thioesterase domain expressed in Escherichia coli BL21 (DE3) using 4-methylumbelliferyl heptanoate as substrate incubated for 80 to 120 mins by fluorescence based microplate reader assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.46, ALogP 2.52, HBA 7, HBD 1, PSA 106.79, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1cccc(-c2cccnc2)c1
InChIKey: BCOHQASHBXYJGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type N-terminal His-tagged c-Abl (2 to 1130 residues) (unknown origin) expressed in Sf21 insect cells using Tk-substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins in the presence of ATP by HTRF based FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.55, ALogP 7.47, HBA 5, HBD 2, PSA 71.84, QED 0.24
Compound (SMILES): Cc1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: FAGMEXODQJCIFM-GRXQJBFDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 450.46, ALogP 0.38, HBA 11, HBD 4, PSA 166.23, QED 0.34
Compound (SMILES): C#CCN(C)CCCOc1ccc(N(CCC)C(=O)c2cc(C(C)C)c(O)cc2O)cc1Cl
InChIKey: HGPZACMXJQHILC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C-labeled 5-hydroxytryptamine addition and measured after 20 mins by scintillation counter analysis
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 473.01, ALogP 5.27, HBA 5, HBD 2, PSA 73.24, QED 0.34
Compound (SMILES): O=C1NC(NC2CCCCOC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: OQSBQXVIMQMCES-AUWJEWJLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1OCCc1cn(C(c2ccccc2)c2ccccc2)c2ccc(-c3ccc(F)cc3)cc12
InChIKey: HKYAHKVQYPIOGH-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 541.62, ALogP 8.4, HBA 3, HBD 1, PSA 51.46, QED 0.2
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: QDOGZMBPRITPMZ-XIQIGJHASA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1784.16
Compound (SMILES): O=C(CCCc1ccccc1)NCc1ccc(O)cc1
InChIKey: ITDVEUYCYGJTJM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 269.34, ALogP 3.03, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3cc(O)c(F)cc3F)s2)c1=O
InChIKey: LRPKHAICDSLLTF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.33, ALogP 1.7, HBA 7, HBD 1, PSA 77.12, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)CN(Cc1ccccc1)Cc1ccco1
InChIKey: UTGVGSIOVRQHOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 334.42, ALogP 4.23, HBA 3, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): CC1=NN(c2nc(-c3cccc(C#N)c3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIKey: NPHBXFAGIQLREP-VCHYOVAHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 414.45, ALogP 4.19, HBA 6, HBD 1, PSA 106.65, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cc2ccccc2s1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)C(C)OP(=O)(O)O
InChIKey: JJHCUWYOWKUVEU-HHXHRXSXSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 by Western blot analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1318.53
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCCCN)n3)ccc2C1
InChIKey: QOVTUCLLIZZCHG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 13.82 nM (pChEMBL 7.860000133514404)
Descriptors: MW 458.51, ALogP 2.71, HBA 7, HBD 3, PSA 113.24, QED 0.52
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1N(C)[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: UCSHINHOAVARGQ-GOSISDBHSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS ρCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 3765 nM (pChEMBL 5.420000076293945)
Descriptors: MW 460.6, ALogP 4.1, HBA 6, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): O=C1NC(Nc2nncs2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AMBKAVGTUWUVBS-OQFOIZHKSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP 2.09, HBA 8, HBD 2, PSA 92.16, QED 0.7
Compound (SMILES): Cc1nnc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3cccnc23)s1
InChIKey: VEIRVHDVALFYDP-CABCVRRESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 transfected in human AD293 cells cytosolic fraction using cAMP as substrate by fluorescence polarization assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 404.5, ALogP 3.98, HBA 8, HBD 1, PSA 85.71, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(-c2ccc3cc(O)ccc3c2)cc1
InChIKey: YXGLPPYKPHYFGE-GIDUJCDVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2-alpha using pBR322 DNA as substrate incubated for 30 mins in presence of 0.5 to 5 mM ATP (Rvb = 2.9 microM)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 365.43, ALogP 5.86, HBA 2, HBD 2, PSA 49.33, QED 0.44