lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: BXQMXKNBVBTFJE-JTXRLTACSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 2314.75
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)CCCCN(C)Cc1ccc3c(c1)N2CCO3
InChIKey: QLABGQYCOWRBPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.52, ALogP 2.59, HBA 7, HBD 1, PSA 84, QED 0.76
Compound (SMILES): CC1CN2CCNCc3cc(Cl)cc1c32
InChIKey: NLLVNHYSTXTWTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 222.72, ALogP 2.37, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O
InChIKey: GXTJETQFYHZHNB-GASCZTMLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain
Measurement: IC50 <= 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 484.99, ALogP 3.33, HBA 8, HBD 2, PSA 101.38, QED 0.55
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: XXEUCGGVUVJTEB-FPYGCLRLSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of sirtuin 1 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.94, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)COB4O)ncc2C(F)(F)F)c1
InChIKey: SXCOAFXGMXJTHP-QPJJXVBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 512.3
Compound (SMILES): Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)Nc3ccccc3)cc2)n1
InChIKey: LOZVEFLIYFPCMV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.43, ALogP 4.38, HBA 7, HBD 2, PSA 116.16, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ccc(O)cc2)CC1
InChIKey: LZOWBQOVYFAUFS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 9923 nM (pChEMBL 5)
Descriptors: MW 358.83, ALogP 3.54, HBA 3, HBD 2, PSA 69.64, QED 0.88
Compound (SMILES): C=CCSCC(NC(=O)CCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)C(=O)Nc1nc2ccccc2s1
InChIKey: NWJBXFYHRLQCCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 622.26, ALogP 7.39, HBA 7, HBD 3, PSA 96.01, QED 0.1
Compound (SMILES): Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2ccc(=O)n(C3CC3)c12
InChIKey: JKSZENONXRNKSS-GXTWGEPZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of recombinant full-length C-terminal His6-tagged Escherichia coli DNA gyrase AB supercoiling activity using relaxed DNA as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by size exclusion HPLC analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.42, ALogP 2.96, HBA 4, HBD 1, PSA 51.26, QED 0.94
Compound (SMILES): CCn1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(OC)n1
InChIKey: UGAQYDMHQFTUBE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate preincubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 355.4, ALogP 2.4, HBA 8, HBD 1, PSA 99.75, QED 0.73
Compound (SMILES): CC(C)=CCCC1=CC[C@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@@H](c2ccccc2)C1
InChIKey: PPPBWPZMOZTBJL-BJKOFHAPSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 403.52, ALogP 6.19, HBA 2, HBD 2, PSA 66.4, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NCCCCCCCC(=O)Nc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C
InChIKey: KOYZRJKRXJMVLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 773.89, ALogP 5.78, HBA 8, HBD 3, PSA 174.26, QED 0.11
Compound (SMILES): Cl.Clc1nccnc1OC[C@@H]1C[C@H]2C[C@H]2N1
InChIKey: AMLRTVOEJNTMFK-CGJXVAEWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki = 5112 nM (pChEMBL 5.289999961853027)
Descriptors: MW 225.68, ALogP 1.26, HBA 4, HBD 1, PSA 47.04, QED 0.84
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(C[C@H]4C[C@H]4F)C3)cc2F)N1CC(C)(C)F
InChIKey: MMBRRUBQPALHCV-NRWIIHCDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 515.6, ALogP 5.95, HBA 3, HBD 1, PSA 31.5, QED 0.39
Compound (SMILES): O=c1n(Cc2cc3cc(Cl)ccc3n2CCCCF)c2cnccc2n1C1CC1
InChIKey: CYNPQKZIFRFIFF-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 412.9, ALogP 4.94, HBA 5, HBD 0, PSA 44.75, QED 0.4
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4sc(C)nc4C)c3)cc2c1=O
InChIKey: YLKGHEAPUXCUDE-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 542.64, ALogP 2.72, HBA 10, HBD 2, PSA 145.17, QED 0.35
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2COC2)c1=O
InChIKey: KAJYXQAOJWQNOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 517.59, ALogP 2.11, HBA 8, HBD 2, PSA 118.69, QED 0.54
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3ccc(OC)cc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: GJLAVECGVUZJAE-IAPPQJPRSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 19520 nM (pChEMBL 4.710000038146973)
Descriptors: MW 473.64, ALogP 6.01, HBA 5, HBD 1, PSA 38.66, QED 0.46
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4OCc1cn(-c2ccccc2)nn1
InChIKey: FFMSSAPNSVSVSB-LSJRJXGESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 10405.2 nM (pChEMBL 4.980000019073486)
Descriptors: MW 505.7, ALogP 6.52, HBA 6, HBD 0, PSA 66.24, QED 0.42
Compound (SMILES): CCCSc1nc(=O)c(C)c(O)n1-c1ccccc1OC
InChIKey: CGRRDXWRMUZQMR-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.39, ALogP 2.76, HBA 6, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4ccc(-c5ccccc5)cc4)cccn23)cn1.Cl
InChIKey: PXGSUAWOGFXNSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 462.55, ALogP 5.7, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): Cc1nsc(N2CC[C@@H](Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1
InChIKey: PPNDAGQUPNDRML-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 481.45, ALogP 4.3, HBA 8, HBD 1, PSA 71.24, QED 0.35
Compound (SMILES): C=CC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: OBBVIHVLZBQAGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 396.4, ALogP 4.33, HBA 3, HBD 3, PSA 82.8, QED 0.32
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)c4ccc(NC(=O)OCc5ccccc5)cc4)c4ccccc4)n3)cc2)cc1
InChIKey: WMGHTNIHYGXRCS-DUAROTRBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 760.89, ALogP 9.07, HBA 6, HBD 4, PSA 145.52, QED 0.09
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2cccc(F)c2)cc(OC)c1OC
InChIKey: SDPVIFRJWCOAKV-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 485.56, ALogP 3.61, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): Cc1nsc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OC(F)(F)F)cccn3n2)n1
InChIKey: YHAMQGANHLKCMN-PTEHBNRSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 425.44, ALogP 3.11, HBA 9, HBD 1, PSA 80.47, QED 0.69
Compound (SMILES): O=C(Cc1ccc2c(c1)CCC2)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: DYHKSDFDIAREQK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 433.86, ALogP 4.89, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: IMAMZDHZESKXTJ-VFPWRSFOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of recombinant human activated coagulation factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 620.07, ALogP 4.28, HBA 11, HBD 4, PSA 178.04, QED 0.18
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)[C@H](C)C4)ccc21
InChIKey: KIRSCSRKCDRCNG-CJAUYULYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 482.58, ALogP 4.95, HBA 5, HBD 1, PSA 88.32, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2ccccc2)cc1
InChIKey: QZBCJMJXGOHGOO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.37, ALogP 3.71, HBA 5, HBD 0, PSA 64.85, QED 0.49
Compound (SMILES): COC(=O)c1ccc(C2=CC(=O)C=CC2=O)o1
InChIKey: XGKYLRUKVUHEFO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 15930 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.19, ALogP 1.16, HBA 5, HBD 0, PSA 73.58, QED 0.56
Compound (SMILES): CC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Cc2ccc3c(c2)OCO3)CC1
InChIKey: SQDSHVBAEMRPKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 434.46, ALogP 4.53, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(O)c(C(=O)/C=C/c3cccc(-c4ccccc4)c3F)c2)CC1
InChIKey: RSQOXXFIQXLMMP-ACCUITESSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.53, ALogP 4.76, HBA 4, HBD 1, PSA 60.85, QED 0.43
Compound (SMILES): Cc1c2c(ccc3c(NCc4ccc(F)c(F)c4)ncnc32)nn1C
InChIKey: RBBATLXBFAPBMH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 339.35, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CNCCN(C)Cc1nnnn1-c1ccc(OC(C)C)cc1
InChIKey: RNAMWVAEWGSVOA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 304.4, ALogP 1.1, HBA 7, HBD 1, PSA 68.1, QED 0.79
Compound (SMILES): COC(=O)c1cc(C#Cc2cccc(NC(=O)C(=O)O)c2)c(N(C)C)cc1O
InChIKey: OVSBJBPGJKOFJT-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.37, ALogP 1.67, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): Cn1nc(-c2ccccc2)nc2n(C)c(=O)nc1-2
InChIKey: BILFTHRSIGROKL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using methylated H3 peptide as substrate by chemiluminescence assay
Measurement: IC50 = 12650 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.25, ALogP 0.68, HBA 6, HBD 0, PSA 65.6, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(OCCN3CCCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: XPNHHFONXMNCGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.51, ALogP 2.99, HBA 8, HBD 1, PSA 90.68, QED 0.51
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2Cc1ccc(F)cc1
InChIKey: FUKCVOWFVIKRIY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 478.55, ALogP 4.44, HBA 5, HBD 2, PSA 88.89, QED 0.38
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3cc(F)ccn3)ccc21
InChIKey: CSVHPKXFCVHHME-LJQANCHMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 532.52, ALogP 5.36, HBA 6, HBD 1, PSA 86.11, QED 0.35
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: YNUWLOXAGOJFMR-WJQRCLFPSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 29.72 nM (pChEMBL 7.53000020980835)
Descriptors: MW 564.68, ALogP 1.88, HBA 6, HBD 3, PSA 137.21, QED 0.34
Compound (SMILES): Cc1ccc(CN2CCCN(C(=O)c3ccc4ccccc4n3)CC2)c(C)c1
InChIKey: KLWQEQLUGYXNFJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.5, ALogP 4.2, HBA 3, HBD 0, PSA 36.44, QED 0.69
Compound (SMILES): c1cn2cc(-c3cnc4cc[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: IMVFUHWEBMBMBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 466.55, ALogP 3.54, HBA 8, HBD 2, PSA 86.61, QED 0.41
Compound (SMILES): Oc1cccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: VAEVDYDNEAYIAT-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586.73, ALogP 6.52, HBA 6, HBD 2, PSA 75.05, QED 0.23
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5cccnc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DHPJKVWCQIYEME-RXJSGBQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 571.72, ALogP 6.21, HBA 6, HBD 1, PSA 67.71, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3cc(OC)ccc3F)C[C@H]2C)c(F)c1
InChIKey: LTRBZLKGQIVQQI-ZIAGYGMSSA-N
Target: Carbamoyl-phosphate synthase [ammonia], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P31327
Assay: Allosteric inhibition of His-tagged CPS1 (unknown origin) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ADP level preincubated for 20 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 418.44, ALogP 3.36, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): COc1ncc2cc1S(=O)(=O)NCCCN(C)Cc1ccc3c(c1)N2CCO3
InChIKey: HFMJOZBBMINJJK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.49, ALogP 1.73, HBA 7, HBD 1, PSA 84, QED 0.77
Compound (SMILES): COc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccccc4)cc3)cn2n1
InChIKey: DAKDAHXOZZPTEN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.51, ALogP 5.33, HBA 6, HBD 2, PSA 80.55, QED 0.35
Compound (SMILES): COc1cc(O)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: GOOKIJKQRPJROE-VVMVZBAXSA-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 using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition by FRET based assay
Measurement: IC50 = 283.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 626.65, ALogP 3.2, HBA 8, HBD 4, PSA 145.63, QED 0.23
Compound (SMILES): C=CCOc1c(OC)cc2c3c1-c1cc(NC(=O)CCC)ccc1CC3N(C)CC2
InChIKey: BJPQOIMYVRHCQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-WAY100635 from human 5-HT1A receptor expresssed in stable CHO cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 406.53, ALogP 4.75, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccccc1
InChIKey: RQYGALWXJCZPTN-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-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 356.45, ALogP 3.17, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): C[C@@H]1CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1C[C@@H](C)O
InChIKey: GVCYHQGCEQPNRF-CEXWTWQISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.6, ALogP 4.56, HBA 4, HBD 1, PSA 26.71, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1cccc(NS(C)(=O)=O)c1
InChIKey: FCGKIFRWRKXCSL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A using [H-LRRASLG] as substrate in presence of [gamma-33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 464.34, ALogP 4.29, HBA 6, HBD 2, PSA 97.39, QED 0.53
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1ccccc1C(F)(F)F
InChIKey: CNJDAVIXUMTMCU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.28, ALogP 3.89, HBA 4, HBD 3, PSA 86.32, QED 0.66
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6nc(C)cs6)cc5)C(C)(C)C)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: FILLLYJLVXSRAT-ZJOJESOSSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/cyclin-D1 using RB protein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1064.32
Compound (SMILES): COc1ccc(/C=C/C(=O)/C(=N/Nc2ccc(S(N)(=O)=O)cc2)N2CCOCC2)cc1
InChIKey: MMXKPTGSSPDSDA-YYKLUXLBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase expressed in Sf9 cells using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hrs by spectrophotometeric analysis
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 444.51, ALogP 1.68, HBA 7, HBD 2, PSA 123.32, QED 0.29
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1O[C@H]1C[C@@H](N)C1)n(C(C)c1ccccn1)c(=O)n3C
InChIKey: SJZSANRUEJZJLR-ZNXRZULTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.56, ALogP 4.03, HBA 9, HBD 1, PSA 113.99, QED 0.4
Compound (SMILES): COc1cc(Nc2nc(Nc3ccc4[nH]ccc4c3)nnc2Cl)cc(OC)c1OC
InChIKey: ZODYVVQSGBLLAM-UHFFFAOYSA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE-mediated neddylation in human MGC803 cells assessed as reduction in Nedd8-Ubcl2 adduct formation incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.86, ALogP 4.52, HBA 8, HBD 3, PSA 106.21, QED 0.4
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1cccc(C)c1
InChIKey: RWPMOFHNKBIUEY-OHBSULSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 449.5, ALogP 3.37, HBA 7, HBD 0, PSA 66.46, QED 0.52
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: DDYZDHRELNHRNM-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 360.68, ALogP 4.22, HBA 4, HBD 2, PSA 92.47, QED 0.63
Compound (SMILES): O=C(COc1ccc(-c2cn(Cc3ccc(F)cc3)cc2-c2cc(C(=O)O)[nH]n2)cc1)Nc1ccccc1
InChIKey: IMPAKUJLGZYQLT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 510.53, ALogP 5.45, HBA 5, HBD 3, PSA 109.24, QED 0.24
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3c[nH]nc3C2)[C@@H](C(F)(F)F)O[C@@H]1c1cc(F)ccc1F
InChIKey: XKDUABUTWWOKDW-XZDPQHSOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC substrate
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 388.34, ALogP 2.79, HBA 4, HBD 2, PSA 67.17, QED 0.78
Compound (SMILES): C#CCCC1(CC(=O)N2CCN(Cc3cc(NC(=O)c4ccc5c(c4)CN(c4cncnc4)CC5C)cc(C(F)(F)F)c3)CC2)N=N1
InChIKey: QZBJIPGACUJRSR-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human GST-tagged DDR1 (440 to 876 residues) expressed in baculovirus expression system using fluorescein-Poly GAT as substrate incubated for 1 to 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 258.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 644.7, ALogP 5.48, HBA 8, HBD 1, PSA 106.39, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: RCSAYGIFQPCHRP-OVYBDDONSA-O
Target: Chromobox protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14781
Assay: Binding affinity to CBX2 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1442.68
Compound (SMILES): CCc1cn(CCOc2ccc(OC3CCNCC3)cc2)c(-c2cc3sccc3n2C)n1
InChIKey: AEAADCYYSAFVMV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 450.61, ALogP 4.88, HBA 7, HBD 1, PSA 53.24, QED 0.42
Compound (SMILES): CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1-n1cccc1
InChIKey: RUQJHRAXGYTPDB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 553.09, ALogP 4.85, HBA 8, HBD 2, PSA 91.73, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)COB4O)ncc2C(F)(F)F)c1
InChIKey: ARVBMYGOYNXUOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 456.19
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIKey: LKJZZRIBHGAVMZ-JOCHJYFZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.43, ALogP 3.94, HBA 6, HBD 2, PSA 106.92, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccccc2)C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: LAMDRPKVOXXBDI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of C-terminal His-tagged and N-terminal GST-tagged full length human HDAC3 expressed in baculovirus expression system co-expressed with human NCOR2 using FAM-RHKK(Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 414.38, ALogP 4.67, HBA 3, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2[nH]ncc2c1
InChIKey: HQPYTCSGVUTVMA-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity at recombinant human 6His-tagged FABP4 expressed in Escherichia coli BL21 DE3 by isothermal titration calorimetry
Measurement: Kd = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 363.8, ALogP 5.33, HBA 3, HBD 3, PSA 78.01, QED 0.46
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: JORWQECTVIFNQT-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 369.28, ALogP 5.08, HBA 4, HBD 0, PSA 52.33, QED 0.6
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: WNAIKTUUNAMERP-JGMDMLBRSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 505.62, ALogP 4.64, HBA 7, HBD 2, PSA 82.75, QED 0.27
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc2c1
InChIKey: FCMHHXZPPWBVRD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.37, ALogP 4.96, HBA 5, HBD 1, PSA 98.27, QED 0.4
Compound (SMILES): COc1ccc2c3c(n(CCC(C)C)c2c1)-c1nc2ccccc2c(=O)n1CC3
InChIKey: QFIIXSQCXMFEMN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 387.48, ALogP 4.63, HBA 5, HBD 0, PSA 49.05, QED 0.51
Compound (SMILES): C=CC(=O)NCCOc1cc(Cc2cccc(Cl)c2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: LREGRBRTGMSGOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 520.97, ALogP 6.57, HBA 3, HBD 3, PSA 82.8, QED 0.15
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CC(C)C)c(=O)c2cc1F
InChIKey: JQWUWRUEFUEGHN-NTCAYCPXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 492.68, ALogP 6.63, HBA 5, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1
InChIKey: UKLOIUCBRFPROX-WKILWMFISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 492.54, ALogP 2.94, HBA 8, HBD 1, PSA 119.73, QED 0.44
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: OUPQBWSAQAEZPT-DNHJLFCISA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 201.32 nM (pChEMBL 6.699999809265137)
Descriptors: MW 554.69, ALogP 1.65, HBA 6, HBD 3, PSA 137.21, QED 0.34
Compound (SMILES): COCC(=O)OC[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: PKYPTCWQZCJDHK-DQTPJUIMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 626.78, ALogP 1.5, HBA 11, HBD 3, PSA 167.41, QED 0.18
Compound (SMILES): CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O
InChIKey: JZLPRLQRTFDCLM-MQEJUTFJSA-O
Target: Chromobox protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14781
Assay: Binding affinity to CBX2 (unknown origin) assessed as dissociation constant by fluorescence polarization analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1484.51
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIKey: SRKGDLYYDIWTBU-SOFGYWHQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human carbonic anhydrase 9 assessed as dissociation constant by isothermal titration calorimetric assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 396.36, ALogP 2.86, HBA 8, HBD 1, PSA 129.61, QED 0.35
Compound (SMILES): CCn1cc(C(=O)N/N=C/c2ccc(OC)cc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: DIPRJIUKHJCOBY-RWPZCVJISA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.63, ALogP 4.39, HBA 8, HBD 1, PSA 80.98, QED 0.28
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C#N)c24)C3)C[C@@H]1CC#N
InChIKey: DOUGHPWXWASDCS-UIOOFZCWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 3 hrs by in-cell western method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 576.71, ALogP 3.65, HBA 9, HBD 0, PSA 112.62, QED 0.39
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)CN2c1ccc2[nH]ncc2c1
InChIKey: HTLMYSKXWHNOPG-HSZRJFAPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 574.58, ALogP 3.77, HBA 5, HBD 2, PSA 101.64, QED 0.45
Compound (SMILES): COc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NCC(C)C)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: MBYAMPGPVUSNNI-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 602.09, ALogP 4.47, HBA 8, HBD 2, PSA 132.28, QED 0.27
Compound (SMILES): Nc1ccccc1-c1ccc(-n2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: AKKLDNRIJRZQFR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.38, ALogP 3.29, HBA 6, HBD 1, PSA 90.87, QED 0.48
Compound (SMILES): Cc1c2cc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)c(F)cc2nn1C
InChIKey: WDXKUFKEMKNMEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 408.26, ALogP 3.34, HBA 5, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccc(F)cc1C(=O)N2
InChIKey: VCUPOKJPFBZHID-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 463.52, ALogP 3.45, HBA 8, HBD 2, PSA 85.86, QED 0.61
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: FJZVNSJPFFBPAG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 355.44, ALogP 5.19, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2c(F)cnc3[nH]ccc23)c1)c1nccs1
InChIKey: HTSBOMDYBWNFMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 463.54, ALogP 4, HBA 7, HBD 3, PSA 86.3, QED 0.4
Compound (SMILES): COc1ccc(Oc2cc(NCCC(F)(F)F)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c(F)c1F
InChIKey: TUJICZXQIMDQDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 561.51, ALogP 6.04, HBA 7, HBD 2, PSA 89.78, QED 0.24
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1ccccc1Cl
InChIKey: LMSWVJGSEXBYNG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity at AR in human 22Rv1 cells assessed as reduction in cell number by CCK8 assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 314.73, ALogP 3.52, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): CC(Oc1cc(-c2ccc3nccn3c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: YZSNNXCYCHTVRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 382.83, ALogP 4.91, HBA 5, HBD 1, PSA 65.44, QED 0.54
Compound (SMILES): CNCCN(C)Cc1nnnn1-c1ccc(OCC(F)(F)F)cc1
InChIKey: XNKLHGAWWMPROF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.34, ALogP 1.25, HBA 7, HBD 1, PSA 68.1, QED 0.78
Compound (SMILES): c1ccc(-c2cn3cccc(-c4ccccc4)c3n2)cc1
InChIKey: SQWWGVSPWSXMCD-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 270.34, ALogP 4.67, HBA 2, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): Cn1nnc2ccc3c(NC4CN(c5cc(Cl)ncc5Cl)C4)ncnc3c21
InChIKey: FSAFIWUHPWCKBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.26, ALogP 2.91, HBA 8, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): COC(=O)[C@@H](N)Cc1cn(-c2nc(Cl)nc(N3CCCCC3)n2)c2ccccc12
InChIKey: FDJHAIWHVOSEBD-HNNXBMFYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.9, ALogP 2.5, HBA 8, HBD 1, PSA 99.16, QED 0.64
Compound (SMILES): CCC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: CSEULVZCTIRHHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 398.41, ALogP 4.55, HBA 3, HBD 3, PSA 82.8, QED 0.4