lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(NC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O)C(=O)O
InChIKey: PQUGTBHEJZVTPM-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 374.39, ALogP 1.38, HBA 6, HBD 3, PSA 117.86, QED 0.67
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(C)cc1
InChIKey: OVTNGRSAABXAJL-UZCMLDKASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 448.57, ALogP 6.86, HBA 3, HBD 1, PSA 55.12, QED 0.25
Compound (SMILES): Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN3CCC[C@@H]23)n2nccc12
InChIKey: LPGXZNXJGZNDPU-CABCVRRESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 418.42, ALogP 3.55, HBA 7, HBD 2, PSA 78.58, QED 0.68
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)N1C(=O)C=CC1=O
InChIKey: OUGKCMGCCIOZFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 394.41, ALogP 2.8, HBA 7, HBD 0, PSA 85.8, QED 0.62
Compound (SMILES): F[C@H]1CNC[C@@H]1Nc1cccc(-c2cnc3cc(C4(C(F)(F)F)CC4)ccn23)n1
InChIKey: IHQCXBZRSOOKSZ-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 2137 nM (pChEMBL 5.670000076293945)
Descriptors: MW 405.4, ALogP 3.71, HBA 5, HBD 2, PSA 54.25, QED 0.65
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cc(Cl)ccc1F
InChIKey: VKIRSEQFCLBRJI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 355.8, ALogP 3.86, HBA 5, HBD 1, PSA 89.73, QED 0.88
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc2[nH]ccc2cc1Cl
InChIKey: VNRUALZJXAIVBU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 335.19, ALogP 4.74, HBA 2, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): Cc1cc(C#Cc2ccncc2)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: LQSKVZMCSSOXNR-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel expressed in CHO cells by thallium flux assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 462.94, ALogP 5.44, HBA 5, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NC3CCCCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: KMZOXPAWXZSZFU-NMYCSXQISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 80430 nM (pChEMBL 4.090000152587891)
Descriptors: MW 585.87, ALogP 5.51, HBA 5, HBD 5, PSA 110.02, QED 0.28
Compound (SMILES): O=C(c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)N1CCN(C(=O)C2CCCO2)CC1
InChIKey: KNKIBEHIRFFJEK-UHFFFAOYSA-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 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 687.83, ALogP 2.48, HBA 11, HBD 2, PSA 137.52, QED 0.35
Compound (SMILES): Cc1nc(-c2cc(Cl)c(OCC3CC3)c(Cl)c2)sc1C(=O)O
InChIKey: IZJKSUZKXSBFMG-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 71.46 nM (pChEMBL 7.150000095367432)
Descriptors: MW 358.25, ALogP 4.91, HBA 4, HBD 1, PSA 59.42, QED 0.82
Compound (SMILES): Cc1nc(CC2CCN(c3ccc(C(C)(C)C)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIKey: CFTZUOVPACJDLC-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 440.54, ALogP 3.06, HBA 6, HBD 3, PSA 115.65, QED 0.63
Compound (SMILES): OB1OCCc2ccc(NC(=S)NCc3ccccc3)cc21
InChIKey: GLJGAEOYFQSSJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 613.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 312.2
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(Cl)c2)n1
InChIKey: ODGZVZGZRZBHKQ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 343.82, ALogP 3.09, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: MVDPMMQVCVDJEM-TURGNWGUSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 453.63, ALogP 5.38, HBA 3, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5Cc4cccnc4)nc3)n2)cn1
InChIKey: IWMMGOYEOMNFFP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 474.57, ALogP 3.95, HBA 8, HBD 0, PSA 75.86, QED 0.38
Compound (SMILES): N#Cc1ccc(Nc2ncc(-c3ccco3)c(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIKey: KSKUHLNWQKCMBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 466.45, ALogP 6.44, HBA 7, HBD 2, PSA 99.66, QED 0.3
Compound (SMILES): CCN1CCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)CC1
InChIKey: QYTFDEWIPPMSAH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 539.04, ALogP 4.15, HBA 8, HBD 4, PSA 123.75, QED 0.34
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1ccc2[nH]ccc2c1
InChIKey: MBNUIGBBYURYGC-PMERELPUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 552.63, ALogP 3.22, HBA 6, HBD 4, PSA 115.92, QED 0.14
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(/C=C/c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1
InChIKey: IJIRRZAYBLZGLR-IZZDOVSWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 454.57, ALogP 5.17, HBA 5, HBD 1, PSA 53.62, QED 0.44
Compound (SMILES): COc1ncc(C2CCC2)cc1C1(C(=O)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: BZTXJTGCGKHWMS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 436.53, ALogP 4.05, HBA 5, HBD 1, PSA 85.36, QED 0.63
Compound (SMILES): CCCCCCCNCc1c(-c2ccc(OC)cc2)[nH]c2ccc(Cl)cc12
InChIKey: QMMUWKRIXWRMSY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 384.95, ALogP 6.56, HBA 2, HBD 2, PSA 37.05, QED 0.39
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nccc5ncccc45)cn2)C3)cn1
InChIKey: NQYFOZHVOLOECR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 424.51, ALogP 3.56, HBA 7, HBD 0, PSA 67.27, QED 0.49
Compound (SMILES): CCn1c(N[C@H](C)CNC(=O)c2ccccc2)nc(C2CC2)c(Cl)c1=O
InChIKey: JYLBFXRZVCIXDE-GFCCVEGCSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 374.87, ALogP 3.02, HBA 5, HBD 2, PSA 76.02, QED 0.78
Compound (SMILES): CC1(N)CCN(c2nc3ccc(Sc4ccnc5c4OC[C@@H]4CCCN54)cc3s2)CC1
InChIKey: FCVLTOQOMQYDTB-HNNXBMFYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.64, ALogP 4.52, HBA 8, HBD 1, PSA 67.51, QED 0.63
Compound (SMILES): Cc1c(-c2c(F)cc3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIKey: MVYJONLUZFZWEO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 528.52, ALogP 4.25, HBA 6, HBD 3, PSA 112.36, QED 0.32
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1cc(C#CC1CCCC1)n2Cc1ccc(Cl)cc1
InChIKey: XZONOOXCYIBUIR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.94, ALogP 3.13, HBA 6, HBD 1, PSA 69.16, QED 0.62
Compound (SMILES): COc1cccc(C#Cc2cc3c(C(=O)NO)cccc3[nH]2)c1
InChIKey: ZXJMMYJKZSCWLU-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 306.32, ALogP 2.7, HBA 3, HBD 3, PSA 74.35, QED 0.39
Compound (SMILES): NC(=O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: PDBBRYFKECWMAU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 479.36, ALogP 6.87, HBA 4, HBD 1, PSA 78.35, QED 0.31
Compound (SMILES): COc1cccc(S(=N)(=O)/C=C/c2ccccc2Cl)c1
InChIKey: MLVRBXIWEJWZFC-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.8, ALogP 4.43, HBA 3, HBD 1, PSA 50.15, QED 0.91
Compound (SMILES): CCn1nccc1-c1cc(-c2nnco2)c2c(C(F)F)nn(-c3ccc(F)cc3)c2n1
InChIKey: VUOWKIQUJRJJIJ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 425.37, ALogP 4.43, HBA 8, HBD 0, PSA 87.45, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(=O)N(CCCCCC(=O)O)CC(=O)NCc2ccccc2)cc1
InChIKey: DVGLFYUTTYBFBI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 3.16, HBA 4, HBD 2, PSA 89.95, QED 0.51
Compound (SMILES): Cn1c(=O)n2c3ccccc3oc3c(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc4ncc1c2c43
InChIKey: RZQQAMGMGIGTNM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin)
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 525.58, ALogP 5.54, HBA 8, HBD 0, PSA 77.8, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: SLFRADCGZPZRTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.91, ALogP 4.18, HBA 5, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): COCc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc(C(N)COC)c3)c2=O)c(Cl)c1
InChIKey: ZGDFRKITUQJDBG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length human GSK3alpha extracted from baculovirus expression system using 5-FAM-KRREILSRRPpSYR-COOH as substrate preincubated for 45 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.35, ALogP 2.56, HBA 9, HBD 3, PSA 147.38, QED 0.43
Compound (SMILES): CCCCN1C(=O)CC(c2ccccc2)n2nc(-c3ccc(OC)cc3)nc21
InChIKey: CGXPRGVYMCUJJM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Potentiation of recombinant human alpha1/beta2/gamma2 GABA receptor expressed in T-REX-CHO cells assessed as increase in current amplitude by whole-cell patch clamp assay
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 376.46, ALogP 4.08, HBA 5, HBD 0, PSA 60.25, QED 0.65
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: UYAPYVVGCBNQMM-VMRTVERTSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 798.03, ALogP 7.08, HBA 10, HBD 3, PSA 175.43, QED 0.02
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc3c(c2)CC(=S)N3)cc1
InChIKey: UYUVFDPODFNQDA-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.31, ALogP 3.56, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3cc(F)ccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: OEQKSDJXMMQFGH-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 523.97, ALogP 5.58, HBA 4, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): C[C@@H](Oc1ccc2c(=O)cc3n(c2c1)CCOC3)c1cncc(-n2ccc(Cl)n2)c1
InChIKey: CYCLCJFFTYJTRS-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.87, ALogP 3.91, HBA 7, HBD 0, PSA 71.17, QED 0.5
Compound (SMILES): O=C(Nc1nc(CN2CCS(=O)(=O)CC2)ns1)C1=Cc2cc(Cl)ccc2OC=C1
InChIKey: MQOBFFGUCWCIFT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.95, ALogP 2.35, HBA 8, HBD 1, PSA 101.49, QED 0.76
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C(F)(F)F)n1
InChIKey: BVDDZLPJROCDJG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 463.36, ALogP 5.22, HBA 6, HBD 1, PSA 85.09, QED 0.52
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Oc3c[nH]c4ncc(Cl)cc34)c(C)n2)ccc1C(F)(F)F
InChIKey: MSMUCJCRLROQPO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 130.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 491.86, ALogP 6.38, HBA 5, HBD 3, PSA 101.16, QED 0.3
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1nn(C)c2cc(Br)ccc12
InChIKey: IVTDNAIQKRHNET-ODGPQVTHSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 540.51, ALogP 4.42, HBA 5, HBD 3, PSA 88.05, QED 0.4
Compound (SMILES): CCN(CC)CCN1CN(CCOC)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIKey: VJHKNZTXDXBRMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 507.54, ALogP 1.1, HBA 8, HBD 2, PSA 107.35, QED 0.47
Compound (SMILES): C#CCCOc1c(CN2CCOCC2)cc(-c2cc(=O)c3ccccc3o2)cc1OCC
InChIKey: WBEHBIFSMVNWHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE (unknown origin) preincubated for 30 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.5, ALogP 4.09, HBA 6, HBD 0, PSA 61.14, QED 0.39
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2nc3cc(C)c(C)cc3[nH]2)c1
InChIKey: ICZLJFPZISGSCI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 415.5, ALogP 3.33, HBA 6, HBD 1, PSA 82.94, QED 0.55
Compound (SMILES): N=C1NC[C@H](CCO)N1CCN(CCN1C[C@H](CCO)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: QVBZBXDXVHGXMX-FSEITFBQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 765.04, ALogP 2.81, HBA 7, HBD 7, PSA 172.16, QED 0.09
Compound (SMILES): Cc1cccc(C)c1-c1nc(C(=O)O)cs1
InChIKey: GIIGGFPROKZCGX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 233.29, ALogP 3.13, HBA 3, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): NOC[C@H]1CCCNC1
InChIKey: YPOXYSULJONUIX-LURJTMIESA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of full length C-terminal his-6 tagged human ODC extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 130.19, ALogP -0.12, HBA 3, HBD 2, PSA 47.28, QED 0.51
Compound (SMILES): CN1CCC(n2cc(-c3cnc4[nH]cc(-c5cccc(F)c5)c4c3)cn2)CC1
InChIKey: GYFGBXRVODSNFI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using DYTKtide as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.45, ALogP 4.5, HBA 4, HBD 1, PSA 49.74, QED 0.57
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1
InChIKey: DWMBMJYFZYELOG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.43, ALogP 4.11, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OCCCO)nc2N1C1CCNC1
InChIKey: DBKVAVRQAYNBHG-LMNIDFBRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 7464 nM (pChEMBL 5.130000114440918)
Descriptors: MW 542.66, ALogP 1.8, HBA 10, HBD 3, PSA 109.33, QED 0.41
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(N[C@H](CC(=O)NC)CC(C)C)nc(-c4cccc(OC)c4OC)n3)C(C)C2)C1
InChIKey: MSAPGLOUUBGHGZ-LBAQZLPGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 565.72, ALogP 3.52, HBA 9, HBD 2, PSA 121.81, QED 0.39
Compound (SMILES): CC(C)c1ccc2cc(C(=O)NCCCn3cccn3)[nH]c2c1
InChIKey: DAHPDNIVRXKQIA-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Inhibition of Trypanosoma cruzi CYP51
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 3.31, HBA 3, HBD 2, PSA 62.71, QED 0.69
Compound (SMILES): Cl.O=c1[nH]c(N2CC3(CCNCC3)C2)nc2cc(OCC3CC3)cc(F)c12
InChIKey: YFBIISXBONWIAP-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 358.42, ALogP 2.04, HBA 5, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): COc1cc2c(=O)c3cc(C)cc(C(=O)O)c3[nH]c2c(C)c1C
InChIKey: LCPSBGGOOZLNLK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 311.34, ALogP 3.31, HBA 3, HBD 2, PSA 79.39, QED 0.71
Compound (SMILES): CCCCN(CCCC)CCCOc1cc2c(cc1OC)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: GCFQABKSUJTIHL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 575.75, ALogP 6.28, HBA 8, HBD 0, PSA 65.4, QED 0.12
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(Cl)c(N)c2)c2ccc(Cl)cc12
InChIKey: BUOCTFRVTCOAIN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.33, ALogP 3.53, HBA 7, HBD 2, PSA 111.62, QED 0.35
Compound (SMILES): COCCOc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: QHISJEDLZBENDE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.28, ALogP 2.68, HBA 5, HBD 1, PSA 68.9, QED 0.45
Compound (SMILES): CN(CCOCCNC(=O)NCCOCCN(C)C(=O)CCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1)C(=O)CCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: UMKJVBHONAEBKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 990.04, ALogP 2.93, HBA 13, HBD 6, PSA 235.39, QED 0.07
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: OZMYMOKQBNODDF-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by FRET analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 418.59, ALogP 6.53, HBA 4, HBD 2, PSA 55.12, QED 0.36
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7NS(=O)(=O)O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NS(=O)(=O)O)C(C)(C)C4CC[C@@]3(C)C1(C)CC2
InChIKey: FQSRYDOOFZALPG-YWALTZSASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of BLI biosensor-immobilized heparin binding to p-tau hyperphosphorylation (unknown origin) by Biolayer interferometry analysis
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1289.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(Cl)cc(Cl)c4)c3)nn2)cc1
InChIKey: IGTNKVJHBFMCLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 488.36, ALogP 4.14, HBA 6, HBD 2, PSA 119.97, QED 0.44
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: NSJNJWMIEUCXCI-TUSHRYMYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 722.96, ALogP 2.15, HBA 7, HBD 6, PSA 152.71, QED 0.12
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3OCCCO3)n2)cc1
InChIKey: MDVRZLXSBFCELV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 357.45, ALogP 3.67, HBA 5, HBD 1, PSA 60.81, QED 0.78
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C(F)(F)F)cc2)C(=S)N1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIKey: RYANREMVNFJOSH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.49, ALogP 3.4, HBA 4, HBD 1, PSA 83.71, QED 0.54
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)/C=C/C#N)c1cccc2ccccc12
InChIKey: ZDTWFHNFVUQDCT-GAVDFCLNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.5, ALogP 3.49, HBA 4, HBD 3, PSA 111.09, QED 0.3
Compound (SMILES): O=c1c(NCCc2cccc(O)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: GFBHSEGVWZTYTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.78, ALogP 3.04, HBA 5, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cl.O=C(Nc1ccccc1)OC[C@@H](CN1CCCCC1)OC(=O)Nc1ccccc1
InChIKey: OWULVAZDMWJBLB-VEIFNGETSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Binding affinity to SMYD3 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 397.48, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): Cc1c(-c2cc(CO)c3c(=O)[nH]c4cc(C(C)(C)O)ccc4n23)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
InChIKey: YLFDLCBQSYMOIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by HTRF analysis
Measurement: IC50 = 326.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 540.55, ALogP 3.61, HBA 7, HBD 4, PSA 132.59, QED 0.27
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1cccc(N2CCOCC2)c1
InChIKey: OSEVGLVOZFEZKO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 376.5, ALogP 4.2, HBA 5, HBD 1, PSA 42.32, QED 0.63
Compound (SMILES): O=C(c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1)N1CCOCC1
InChIKey: SYHYDQKTXRIVRQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 549.45, ALogP 7.24, HBA 5, HBD 0, PSA 64.8, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCOCCOCCOCCOCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: TVPDUDWNHSUJAB-WWJSTBEWSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 2703.08
Compound (SMILES): O=C(Nc1ccc2c(c1)CC(=S)N2)c1ccc(Cl)cc1Cl
InChIKey: LXGINNQEDOFUDU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A (1-425) light chain using 66-mer peptide substrate measured after 10 mins by 66-mer LC-MS based assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 337.23, ALogP 4.54, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(Nc1ccc(C2CCC(F)(F)CC2)cc1)Nc1c[nH]c2ccc(F)cc12
InChIKey: AVXXDQRNLLSFGC-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 99.2 nM (pChEMBL 7)
Descriptors: MW 387.41, ALogP 6.24, HBA 1, HBD 3, PSA 56.92, QED 0.49
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCCCCCCCNC(=O)NCCCCCCNC(=O)NCCCCCCCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: SFWNQOGIOBTJSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 17.56 nM (pChEMBL 7.75)
Descriptors: MW 1156.36
Compound (SMILES): CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: LYEZUAYZXYPICY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 399.45, ALogP 4.42, HBA 4, HBD 3, PSA 88.05, QED 0.46
Compound (SMILES): N#Cc1ccc(COc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: FFBRZVHANNPMDM-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 9.83 nM (pChEMBL 8.010000228881836)
Descriptors: MW 577.64, ALogP 4.61, HBA 10, HBD 1, PSA 122.73, QED 0.29
Compound (SMILES): COc1ccc2sc3c(c2c1)-c1ccccc1C3=O
InChIKey: LYFXVOLJAHFYGD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human His-tagged DYRK1A extracted from Escherichia coli assessed as residual activity using gamma-32 ATP and KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 266.32, ALogP 4.12, HBA 3, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(N[C@H](C)C3CCCC3)cc2C)n1
InChIKey: FCJSJBIRVRCNSF-GFCCVEGCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 315.42, ALogP 2.82, HBA 5, HBD 2, PSA 75.6, QED 0.89
Compound (SMILES): O=S(=O)(F)c1ccccc1S(=O)(=O)F
InChIKey: DNXLZBKMVRTNHQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 242.22, ALogP 1, HBA 4, HBD 0, PSA 68.28, QED 0.73
Compound (SMILES): O=c1ccnc2c(O)cccn12
InChIKey: UTKXTVQYIICBMQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A (1-425) light chain using 66-mer peptide substrate measured after 10 mins by 66-mer LC-MS based assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 162.15, ALogP 0.4, HBA 4, HBD 1, PSA 54.6, QED 0.61
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4cc(F)cc(F)c4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: UOOJJJWNHILQSW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using poly (Glu:Tyr)(4:1) as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 506.55, ALogP 6.17, HBA 7, HBD 1, PSA 68.74, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5CN(C(=O)OC(C)(C)C)CCO5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: MDKABPMFVCPJTQ-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 624.79, ALogP 5.4, HBA 7, HBD 2, PSA 103.03, QED 0.28
Compound (SMILES): COc1cccc2c(N3CCC4(CC3)CC4NS(N)(=O)=O)ncnc12
InChIKey: PVAUNJUMAYGEMS-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 363.44, ALogP 0.79, HBA 6, HBD 2, PSA 110.44, QED 0.83
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2I)cc1
InChIKey: YHEBRAZTFGKCIL-DAFODLJHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.14, ALogP 3.58, HBA 3, HBD 3, PSA 60.69, QED 0.57
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1ccc(C(=O)O)cc1)CO2
InChIKey: DXMKEAJDFQJQDD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 3.22, HBA 4, HBD 1, PSA 76.07, QED 0.85
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1cncc(F)c1)CCc1ccccc1-2
InChIKey: SFHXHZAIDIQSBH-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 308.31, ALogP 3.68, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): COc1cnc(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)[nH]c1=O
InChIKey: XYJSSSDZHJNXGG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 359.41, ALogP 2.03, HBA 6, HBD 2, PSA 101.15, QED 0.48
Compound (SMILES): Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CN(C(=O)C5CCC(F)(F)CN5)C4)c3F)C2=O)n1
InChIKey: CQPDXTXMEKGKCY-MLARANPPSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 624.01, ALogP 3.86, HBA 7, HBD 2, PSA 95.39, QED 0.42
Compound (SMILES): Cn1ccc(COc2ccc3c(c2)CCN(C[C@@H](O)CNC(=O)c2ccnc(NC4CCC4)c2)C3)n1
InChIKey: IZVCZEHUXYPTII-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(Cc2ccnc(Nc3cc(-c4ccc(F)c5ccoc45)ncn3)c2)CC1
InChIKey: LNTRTMWBFDERLX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 684.71, ALogP 6.09, HBA 9, HBD 2, PSA 133.14, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(C(F)(F)F)cc1
InChIKey: UINQFLGVCAOCGZ-BYSZYJCHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.5, ALogP 4.18, HBA 3, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): COc1cccc(S(=N)(=O)/C=C/c2ccccc2F)c1
InChIKey: QBHZGMOQUWYBAZ-MDZDMXLPSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 6948 nM (pChEMBL 5.159999847412109)
Descriptors: MW 291.35, ALogP 3.91, HBA 3, HBD 1, PSA 50.15, QED 0.93
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OC(=O)CCC)c(CC=C)c2)c1
InChIKey: AWRZKRCBUAMFJH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ER-alpha transfected in human HepG2 cells incubated for 24 hrs by 3xERE-driven luciferase reporter assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.43, ALogP 5.22, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: FBXJWAGBJXOQQB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 469.98, ALogP 5.17, HBA 6, HBD 0, PSA 69.19, QED 0.39
Compound (SMILES): COc1ccc(C2CC2CN(C)c2nc(C(C)c3c(F)cccc3F)cc(=O)[nH]2)cc1
InChIKey: HELWARZOXHVGMJ-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N mutant
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 425.48, ALogP 4.45, HBA 4, HBD 1, PSA 58.22, QED 0.61
Compound (SMILES): O=C1CCCN1c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: KFFRGAYSQCCTPA-XWYKLZMASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 519.65, ALogP 5.14, HBA 5, HBD 1, PSA 74.35, QED 0.38
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3c(Cl)cccc3Cl)cc12
InChIKey: OCWSDKCIZQCCDP-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.23, ALogP 4.23, HBA 2, HBD 3, PSA 87.98, QED 0.6