lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(N(C2COC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: GZEILHMHNCEFSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.58, ALogP 3.6, HBA 6, HBD 0, PSA 82.14, QED 0.64
Compound (SMILES): c1csc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1
InChIKey: XRCXPEPDTZGHNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of recombinant N-terminal His6-tagged human STK3 (18 to 311 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 286.36, ALogP 2.52, HBA 5, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): O=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2Br)c(Br)c1
InChIKey: AHFXYBDSOWECNI-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction in human Jurkat T cells co-cultured with CHO/TCRAct/PDL1 cells assessed as restoration of T cell activation measured for 6 hrs by luminescence based immune checkpoint blockade assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 559.3, ALogP 6.9, HBA 3, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(OCCF)C3)cc2F)N1CC(C)(C)F
InChIKey: VAAZVBYQFUWEGC-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 489.56, ALogP 5.7, HBA 3, HBD 1, PSA 31.5, QED 0.43
Compound (SMILES): CCCC(=O)c1cn([C@@H]2O[C@H](COc3ccc4ccc(NC)nc4c3)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: NZWWSIRCSOACHD-LALUYCJQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 494.53, ALogP 3.26, HBA 10, HBD 3, PSA 137.41, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Nc3ncnc4c3OC(C)(C)C(=O)N4)cc2)cc1
InChIKey: QBPUUPSINCBUCQ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 4.28, HBA 6, HBD 4, PSA 117.27, QED 0.5
Compound (SMILES): CNc1ccc2ccc(OCc3cc(O)cc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: PZVJFQCITKMFKY-UHFFFAOYSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.9, ALogP 4.53, HBA 8, HBD 3, PSA 111.11, QED 0.36
Compound (SMILES): Cc1ncc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc1C1CC1
InChIKey: ANDBJLRLQXRQRG-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.5, ALogP 3.9, HBA 7, HBD 1, PSA 85.59, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: NQUYPPYJOZKUFP-MUGJNUQGSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 672.77, ALogP -1.73, HBA 10, HBD 9, PSA 280.45, QED 0.06
Compound (SMILES): COC(=O)CCC(NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIKey: XDTKGRUESNUAFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 373.39, ALogP -0.05, HBA 7, HBD 3, PSA 153.89, QED 0.57
Compound (SMILES): O=c1[nH]nc2ccc(Sc3ccccc3Cl)nn12
InChIKey: IOETYCRGZYHINY-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of Notum (81 to 451 Cys330Ser) in HEK293T cells expressing TCF-LEF assessed as activation of Wnt signaling using WNT3A as substrate incubated for 16 to 20 mins by Steady-Glo luciferase assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 278.72, ALogP 2.22, HBA 5, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): Cc1cc(C)n(C)c(=O)c1CN1CCc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O
InChIKey: GWDVHMHVEQPHSR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in HEK293T cells assessed as H3K27me3 levels incubated for 48 hrs by flow cytometry
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 460.36, ALogP 4.78, HBA 5, HBD 0, PSA 68.34, QED 0.56
Compound (SMILES): CC(Cc1n[nH]cc1CO)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YCSUXBVWUMLPKN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.42, ALogP 4.43, HBA 3, HBD 2, PSA 69.22, QED 0.65
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(F)c(F)c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: CHLOUIIIMKZLJL-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.49, ALogP 3.11, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CN(c1ncnc2[nH]c3cc(F)ccc3c12)C1CCCN(CCC#N)C1
InChIKey: ACBCFWOPSOUYBZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.42, ALogP 3.06, HBA 5, HBD 1, PSA 71.84, QED 0.78
Compound (SMILES): Cl.O=C1CCC(N2Cc3cc(C4CCNCC4)ccc3C2=O)C(=O)N1
InChIKey: VYWXTDRMMJIBER-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.38, ALogP 0.91, HBA 4, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)CN)CC4)n1
InChIKey: GKYRDJDNSIXZJR-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 435.32, ALogP 1.83, HBA 5, HBD 3, PSA 109.04, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(N)c(C(=O)N(C)C)c2F)cnc2c1C1(CC1)CN2
InChIKey: UXGSDFHEOAQQBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 340.4, ALogP 2.94, HBA 4, HBD 2, PSA 71.25, QED 0.82
Compound (SMILES): C[C@H](O)CNc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: RYUUZWIQJKIWBT-KGLIPLIRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 474.49, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.54
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)nc1-c1ccccc1
InChIKey: KNAVXUQOZNYRNP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 308.37, ALogP 2.61, HBA 6, HBD 2, PSA 104.27, QED 0.57
Compound (SMILES): O=S(=O)(NCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(-c2ccccc2Oc2ccc(O)c(O)c2)cs1
InChIKey: OQWBCKKVYCEXOQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 677.67, ALogP 6.92, HBA 7, HBD 5, PSA 119.92, QED 0.06
Compound (SMILES): Cc1nc(N2CCC[C@@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: KSJZZGFTBGBHFN-CYBMUJFWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.41, ALogP 3.26, HBA 4, HBD 2, PSA 65.04, QED 0.78
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: ULFDNSGFSKFPKA-JDYUVTIUSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell Qube-automated patch clamp assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 3582.36
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: XJEXZQRUDRVCJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 422.53, ALogP 2.47, HBA 7, HBD 2, PSA 82.62, QED 0.78
Compound (SMILES): COc1cc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc(OC)c1OC
InChIKey: KBJJSKKNGSKROE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.51, ALogP 2.66, HBA 8, HBD 2, PSA 97.84, QED 0.73
Compound (SMILES): O=C(C(c1ccccc1)N1CCCC1=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: GEUPXBLLRLZDSE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.58, ALogP 1.96, HBA 6, HBD 0, PSA 96.46, QED 0.57
Compound (SMILES): CNc1ccc2cc(OC[C@H]3O[C@@H](n4cc(C)c5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2n1
InChIKey: GPFBMASCYPSJBO-CIVUBGFFSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.47, ALogP 1.61, HBA 10, HBD 4, PSA 140.57, QED 0.37
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1C1COC1
InChIKey: WWIVCGSWGVTZKO-LLVKDONJSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 407.48, ALogP 2.23, HBA 10, HBD 2, PSA 122.84, QED 0.67
Compound (SMILES): Cc1[nH]ncc1-c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O
InChIKey: NUNASBRAZXYLII-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 480.49, ALogP 5.04, HBA 5, HBD 1, PSA 79.7, QED 0.43
Compound (SMILES): COc1cc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)cc(OC)c1OC
InChIKey: CMWBSQPZZQAERS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]HZ241385 from human A2AAR expressed in HeLa cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.49, ALogP 5.45, HBA 7, HBD 1, PSA 89.29, QED 0.41
Compound (SMILES): Nc1nc2c(cnn2CCN2Cc3ccc(C(=O)NO)cc3C2)c2nc(-c3ccco3)nn12
InChIKey: WBKWIRHTEROPAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.44, ALogP 1.45, HBA 11, HBD 3, PSA 152.63, QED 0.27
Compound (SMILES): COC(=O)c1c(CCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cccc1OC
InChIKey: BVWLKHFEAAHNIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 509.09, ALogP 7.56, HBA 5, HBD 1, PSA 60.45, QED 0.2
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LKTOCSUOSMHIHM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.43, ALogP 3.96, HBA 6, HBD 1, PSA 86.35, QED 0.62
Compound (SMILES): O=C(NCCNS(=O)(=O)c1cc(-c2ccccc2Oc2ccc(O)c(O)c2)cs1)Nc1cc(Cl)cc(Cl)c1
InChIKey: RMQMBSLIFCQDIG-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 594.5, ALogP 6.03, HBA 7, HBD 5, PSA 136.99, QED 0.12
Compound (SMILES): CC(C)(C)/C(N)=N/C(=N/S(=O)(=O)N1CCC(F)(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AQIPIDOGKWDPFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 565.09, ALogP 4.88, HBA 3, HBD 1, PSA 103.72, QED 0.42
Compound (SMILES): CC(OC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: SSPOGKKUCUPHNF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 563.74, ALogP 4.48, HBA 6, HBD 1, PSA 92.08, QED 0.54
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(C)c(OC)cc1C
InChIKey: LONOCECWYHIMQG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.64, ALogP 2.23, HBA 7, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4)c3n2)cn1)NO
InChIKey: AJVXEVAPVFJHLM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 433.52, ALogP 3.88, HBA 8, HBD 3, PSA 109.89, QED 0.19
Compound (SMILES): CCC(=O)N(CC1(N2CCN(CC(O)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: QPXZCPJNRRAYJE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 520.6, ALogP 3.74, HBA 6, HBD 1, PSA 69.14, QED 0.57
Compound (SMILES): Cc1nn(C)cc1N1CCC(NC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: WPOPBEUSMAIIMY-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 392.26, ALogP 2.42, HBA 4, HBD 2, PSA 79.26, QED 0.84
Compound (SMILES): O=C1CCNC(=O)C1N1Cc2cc(C3CCN(c4ccccc4)CC3)ccc2C1=O
InChIKey: QCOFXBJRUMTWPH-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.48, ALogP 2.48, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cccc(N5CCOCC5)c4)cc3n2)CC1
InChIKey: FOVGCCXTKLODIJ-AREMUKBSSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 447.58, ALogP 3.76, HBA 7, HBD 2, PSA 73.75, QED 0.62
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3c(s2)COCC3)CC1
InChIKey: WREMPJLSGLGVPZ-AOOOYVTPSA-N
Target: Choline/ethanolamine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y259
Assay: Inhibition of ChoKbeta (unknown origin) by HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.93, ALogP 2.96, HBA 9, HBD 2, PSA 120.84, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: CEFLIGJESFWQCS-MSRGAWBBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 747.85, ALogP -0.56, HBA 11, HBD 6, PSA 239.97, QED 0.18
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2cccc(F)c2)n1
InChIKey: RTRIYCSRMODYBT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane incubated for 30 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 304.33, ALogP 3.86, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): O=C(NCc1ccc(/C(=N/O)Nc2cccc(Br)c2)s1)Nc1cccc(F)c1
InChIKey: YEXOOHGCRLYWJS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.33, ALogP 5.22, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CCCCCCNC(=O)Oc3ccc4c(c3)CN3CCc5ccccc5C3N4C)c2c1
InChIKey: MVMQNBRFWZONNJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 609.77, ALogP 6.08, HBA 6, HBD 3, PSA 98.93, QED 0.17
Compound (SMILES): Cc1cnnn1C[C@@H](C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: QYWWARLZNLFKDH-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.38, ALogP 4.06, HBA 5, HBD 1, PSA 72.7, QED 0.71
Compound (SMILES): COc1ccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)cc1
InChIKey: HYVOBVJIELUKNJ-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.43, ALogP 4.05, HBA 5, HBD 2, PSA 77.24, QED 0.54
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: QSCCSKFFMGAJOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 569.52, ALogP 4.9, HBA 3, HBD 1, PSA 103.72, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCC(=O)N3CCN(CC(=O)NC4CCCCC4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: ALBOZGCNYLGAQP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of CELT-228 from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 614.75, ALogP 4.14, HBA 8, HBD 2, PSA 125.99, QED 0.33
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Nc5ncnc6ccnn56)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: ZMPCLKWKRLCHJD-LNAOLWRRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING R232 mutant transfected in HEK293T cells co-expressing ISRE Nano-Luc incubated for 30 mins in presence of digitonin by luciferase reporter gene assay
Measurement: EC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 658.42, ALogP -1.36, HBA 19, HBD 6, PSA 294.91, QED 0.14
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccoc6)CC5)cc4)CC3)c2c1
InChIKey: GYFDUUOOSOBWPL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2842 nM (pChEMBL 5.550000190734863)
Descriptors: MW 549.72, ALogP 5.87, HBA 6, HBD 1, PSA 79.51, QED 0.25
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)c(F)c2)o1
InChIKey: YIOQMJOXSCLFTK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ measured after 20 mins by HPLC method
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CCOCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: IIERSVJQEGSVFW-UHFFFAOYSA-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 preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.6, ALogP 3.76, HBA 11, HBD 1, PSA 122.03, QED 0.34
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(c4)OC(CO)C5)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: YZMYEHNEJUGZRW-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12C mutant incubated for 2 hrs by scintillation counter based covalent competition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 544.06, ALogP 5.01, HBA 6, HBD 2, PSA 96.27, QED 0.34
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(N)ncc2c1
InChIKey: LICCUQPKNWSBNT-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 356.4, ALogP 3.08, HBA 6, HBD 4, PSA 104.29, QED 0.56
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: WCTKAYDPLPHEHG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: OXFQTDZOCZPPCB-MPBAHQQLSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Binding affinity towards GLP-2 receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 3378.84
Compound (SMILES): CCCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: GQOAYMNOTRLZRO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.56, ALogP 5.16, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: VEHAPNUVJXSXGZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.72, ALogP 3.96, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(CN(C)CCCC(F)F)cc3)cc2oc1=O
InChIKey: UXFJYPQDRBVIIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's spectrophotometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.48, ALogP 5.47, HBA 4, HBD 0, PSA 42.68, QED 0.44
Compound (SMILES): O=c1[nH]nc2ccc(Sc3cccc(OC(F)(F)F)c3)nn12
InChIKey: SFULZVNQBHXFMN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of Notum (81 to 451 Cys330Ser) in HEK293T cells expressing TCF-LEF assessed as activation of Wnt signaling using WNT3A as substrate incubated for 16 to 20 mins by Steady-Glo luciferase assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 328.28, ALogP 2.47, HBA 6, HBD 1, PSA 72.28, QED 0.8
Compound (SMILES): C[C@H]1CC[C@H](Nc2nc(Nc3ccc(C(N)=O)nc3)ncc2C(F)(F)F)CC1
InChIKey: TUTOOGMEPVBLJF-XYPYZODXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 12.55 nM (pChEMBL 7.900000095367432)
Descriptors: MW 394.4, ALogP 3.72, HBA 6, HBD 3, PSA 105.82, QED 0.71
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KDFZRMRUMBKVJQ-JDGSVOMQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 802.2, ALogP 4.62, HBA 7, HBD 5, PSA 174.17, QED 0.16
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIKey: YUBRBDXXLWXNKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA peptide substrate incubated for 2 hrs by by electrophoretic mobility change analysis
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 472.53, ALogP 3.53, HBA 8, HBD 1, PSA 100.03, QED 0.47
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NTVVEOMSKFSMRQ-CKZSZTANSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to N-terminal NLuc tagged rat A1 adenosine receptor expressed in Flp-In-CHO cells by competitive binding assay
Measurement: Kd = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 1124.05
Compound (SMILES): CNCCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(Cl)c1
InChIKey: LFJSZWODFRWWJI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 518.04, ALogP 2.65, HBA 6, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): COc1cccc(C(=O)O[C@H]2C=C3[C@H]4CN(Cc5cc6c(cc54)OCO6)[C@H]3C[C@@H]2OC)c1
InChIKey: DSVGVVMVXWKBAQ-CIEVZJJWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.48, ALogP 3.28, HBA 7, HBD 0, PSA 66.46, QED 0.54
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCN(C)CC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: MFYQUMRHYXKIOO-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in C5a-stimulated mouse RAW 264 cells assessed as inhibition of AKT phosphorylation at Ser473 residue Pretreated for 15 mins followed by C5a stimulation measured after 3 mins by HTRF assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 595.75, ALogP 3.2, HBA 9, HBD 2, PSA 127.84, QED 0.41
Compound (SMILES): COCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: DTTGBWQUOGWGMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta by TR-FRET based Adapta assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 449.46, ALogP 1.43, HBA 10, HBD 1, PSA 101.66, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: OHFHKCOOPQLGKC-XNYOGECLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 1854.21
Compound (SMILES): Cc1cc(-c2cc3[nH]nc(N[C@H]4CCNC[C@@H]4F)c3cc2C2CC2)cc(C)n1
InChIKey: JUSJRQVEHUHMRQ-PMACEKPBSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated TNF level preincubated for 30 mins followed by stimulation and measured after 20 hrs by multiplate reader assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 379.48, ALogP 4.23, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): CN(C)c1nc(=O)n(-c2cccnc2)c2cc(Cl)ccc12
InChIKey: MOENMGQGTQAHPW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT116-MTAP null cells assessed as reduction in symmetric dimethylation of arginine using SAM as substrate incubated for 48 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 300.75, ALogP 2.5, HBA 5, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CNC(=O)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: HFOKKQYRTVORAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 476.35, ALogP 4.09, HBA 5, HBD 3, PSA 116.84, QED 0.4
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4)c3n2)cn1)NO
InChIKey: JVWBSFTXGIQWGB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 419.49, ALogP 3.49, HBA 8, HBD 3, PSA 109.89, QED 0.21
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(-c3ccccc3)[nH]c2n1
InChIKey: LMDOZUOBAVPHAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK-A using phosphorylated substrate in presence of ATP by microplate reader assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.56, ALogP 5.69, HBA 6, HBD 3, PSA 109.82, QED 0.27
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: JQYSHHKUPCMQJE-MXBUBSDBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.45, ALogP 3.18, HBA 8, HBD 0, PSA 100.37, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2c(F)c(F)c(F)c(F)c2F)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: PFNIFDHHWXBYCS-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TrkB (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 630.58, ALogP 6.46, HBA 8, HBD 4, PSA 135.09, QED 0.11
Compound (SMILES): O=C(CCCCCCCNc1nn2c(=O)c3cc(Br)ccc3nc2c2ccccc12)NO
InChIKey: WGDAKTKAJAYYRG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 498.38, ALogP 4.42, HBA 7, HBD 3, PSA 108.62, QED 0.1
Compound (SMILES): Cc1cccc(CN2CCC(CCC(=O)c3ccc(N4CCN(CCCCc5c[nH]c6ccc(C#N)cc56)CC4)cc3)CC2)c1
InChIKey: SMCSEHJSXYYCCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 13418 nM (pChEMBL 4.869999885559082)
Descriptors: MW 601.84, ALogP 7.37, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): CN(C)CCc1cn(CC2CC2)c2cccc(O)c12
InChIKey: SJJZDXFWNBMUPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Modulation of human 5HT2C expressed in HEK293T cells co-transfected with Galphaq-RLuc8, Ggamma1-GFP2 and Gbeta1 assessed as dissociation of Galphaq from Ggamma1 preincubated for 1 hr followed by addition of coelenterazine 400a substrate and measured after 15 mins by BRET assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 258.36, ALogP 2.86, HBA 3, HBD 1, PSA 28.4, QED 0.89
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)ncn2Cc1cccc(F)c1
InChIKey: ATGFXPFKYIUQPP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.4, ALogP 5.17, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)nc1C
InChIKey: ZSOAGNDTMUBAKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 53125.9 nM (pChEMBL 4.28000020980835)
Descriptors: MW 357.37, ALogP 1.86, HBA 5, HBD 4, PSA 133.31, QED 0.65
Compound (SMILES): CC(C)C[C@@H](C(N)=O)N(C)C(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: QHFREDVVKLKNIS-YDPTYEFTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 745.88, ALogP 0.81, HBA 10, HBD 4, PSA 210.95, QED 0.27
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4ccc(-n5cccn5)cc4F)cc3n2)CC1
InChIKey: OYWQYSATLUKKCZ-RUZDIDTESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length N-terminal GST tagged human CDK2(1 to 298 residues)/CyclinA2 (1 to 432 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 120 mins by EZ reader method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.53, ALogP 4.25, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): CCCCNc1nc(N)nc2ccc(-c3ccccc3)nc12
InChIKey: GXBUNULSGSQEQK-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.37, ALogP 3.49, HBA 5, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C(C)C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: DEFKQDVHARYJMO-WJKQRCEYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.58, ALogP 3.72, HBA 11, HBD 3, PSA 138.16, QED 0.29
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cccc(C(=O)O)c2)CC1
InChIKey: FMDIDNFNJFRIIL-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all trans retinol from human urine biotinylated RBP4 incubated for 16 hrs measured by Scintillation Proximity Assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.36, ALogP 2.05, HBA 4, HBD 2, PSA 72.46, QED 0.91
Compound (SMILES): C[C@@H]1CCCN1c1[nH]c2ncnc(N)c2c1C#N
InChIKey: FWMJSDVHISWSPV-SSDOTTSWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 242.29, ALogP 1.4, HBA 5, HBD 2, PSA 94.62, QED 0.79
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)NC[C@@H](C)O)ccn2)c1
InChIKey: QMCYZLBKKPKDHL-KGLIPLIRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 440.53, ALogP 2.43, HBA 8, HBD 3, PSA 122.03, QED 0.46
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)C1CCc2ccccc21
InChIKey: IFZQHKAYQNFFSA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 861.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 404.6, ALogP 5.26, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)OCO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@](=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: MZDMDFWEUYOXDZ-CLRGXQBTSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 890.69, ALogP 3.46, HBA 24, HBD 2, PSA 299.82, QED 0.15
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)N2CCN(CC[C@H](NC(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)c3ccc(Cl)cc3)CC2)C(C)(C)C)cc1
InChIKey: XFIABFYWYBPNIT-DCSFLTRMSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Binding affinity to DNA-tagged AKT2 (unknown origin) assessed as dissociation constant by q-PCR based competitive binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1212.02
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: MALHOOCRRAELHO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 408.46, ALogP 2.44, HBA 8, HBD 1, PSA 108.39, QED 0.65