lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cncnc1
InChIKey: ZZGIOJNVAOUXRN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 332.8, ALogP 1.29, HBA 6, HBD 1, PSA 74.25, QED 0.91
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1ccc(CCc2nc3ccccc3n2C)cc1
InChIKey: OIKZPLBNHQQMOM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.93, ALogP 5.66, HBA 4, HBD 2, PSA 68.18, QED 0.41
Compound (SMILES): COc1ccc(CCN(C(=O)OC2CCN(C)CC2)c2ccccc2)cc1
InChIKey: IEUILNNAXQDVCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.48, ALogP 3.98, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): C#CCOc1ccc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)nc1
InChIKey: XMBDVYLJVOJVAJ-CDNPAEQRSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.52, ALogP 3.31, HBA 7, HBD 2, PSA 98.83, QED 0.6
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)c3cccc(F)c3)CC2)n1
InChIKey: MDIBBZYMQUDVAP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.39, ALogP 3.74, HBA 2, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccc(F)cc2)CC1
InChIKey: KIPATHUGBIVLFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 367.42, ALogP 3.14, HBA 3, HBD 1, PSA 48.57, QED 0.75
Compound (SMILES): C=Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: VLVDVVWLCJDPGT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 376.44, ALogP 4.94, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): Cc1cc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(C(F)(F)F)cn1
InChIKey: DFOIZWNBHGWGAU-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 593.99, ALogP 5.92, HBA 5, HBD 2, PSA 104.29, QED 0.29
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: FCBKPIWSITYCQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 498.61, ALogP 1.29, HBA 11, HBD 2, PSA 131.62, QED 0.49
Compound (SMILES): COc1cc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)ccc1C(=O)Nc1ccc(F)cn1
InChIKey: VXZYXOOYWOMVNI-XMMPIXPASA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 559.99, ALogP 4.74, HBA 6, HBD 2, PSA 113.52, QED 0.34
Compound (SMILES): O=C(O)c1ccc2cc(I)c3ccccc3c2c1
InChIKey: HOYQQANZLZKQHU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of GluN2A receptor (unknown origin) expressed in xenopus laevis oocytes assessed as increase in glycine-induced channel current by two electrode voltage clamp method
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 348.14, ALogP 4.3, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): Nc1ncc(N2CCN(c3ccc(Cl)cc3)CC2)c(N)n1
InChIKey: WIVLWIBQXXJWKL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: TBD: TBD
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 304.79, ALogP 1.62, HBA 6, HBD 2, PSA 84.3, QED 0.88
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1
InChIKey: YEZJTTVQWKXURB-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.88, ALogP 2.42, HBA 4, HBD 2, PSA 103.25, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](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](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@H](C)O
InChIKey: SBCKEQYCRYNDSU-HMNQTHTCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [Lys2(sCy5),Arg4]-BVD-15 from C-terminal GFP-tagged neuropeptide Y4R (unknown origin) expressed in human 293TR cells measured after 30 mins by fluorescence analysis
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 4050.58
Compound (SMILES): COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cc(F)c1F)N=C(N)S2
InChIKey: HYUOULLGMKCVMR-CWFSZBLJSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 452.91, ALogP 3.95, HBA 6, HBD 2, PSA 89.6, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIKey: CWESAUYKFZTREA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: IC50 = 54.35 nM (pChEMBL 7.260000228881836)
Descriptors: MW 365.44, ALogP 1.47, HBA 5, HBD 3, PSA 110.52, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: ITROUYFUYPSKRI-DETMRDJISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS-665 from KOR in guinea pig brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 794.95, ALogP 4.94, HBA 8, HBD 6, PSA 184.65, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)Nc2ccccc2N)cc1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
InChIKey: CADXOGZMLIVVAM-HGHHWUKJSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) pre-incubated for 5 mins before fluorogenic substrate Boc-Lys (acetyl)-AMC or Boc-Lys (triflouroacetyl)-AMC addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 650.63
Compound (SMILES): CCCCCCCCCCCC(O)CC(=O)O
InChIKey: ATRNZOYKSNPPBF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as beta-arrestin 2 recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 244.37, ALogP 3.74, HBA 2, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): OC(CNc1ccc(Cl)cc1)CNc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: BNCVDFWLDCNUAT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 393.87, ALogP 5.03, HBA 5, HBD 3, PSA 70.32, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChIKey: CRSHTYPFKXPVRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 262.27, ALogP -1.23, HBA 5, HBD 2, PSA 123.4, QED 0.66
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2CC2CCOCC2)cn(C)c1=O
InChIKey: IWELMDBRVJWCNU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.42, ALogP 3.14, HBA 5, HBD 0, PSA 49.05, QED 0.74
Compound (SMILES): N.N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2O[C@H](c3ccccc3)O[C@H]21
InChIKey: BCGDNNLMSKVHGV-TVTGSROBSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UR32
Assay: Antagonist activity at P2X3R in mouse TG sensory neurons assessed as inhibition of P2X3R agonist alpha,beta-meATP-induced current at -65 mV holding potential by whole cell voltage clamp method
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 595.29, ALogP 1.13, HBA 14, HBD 5, PSA 257.13, QED 0.22
Compound (SMILES): c1ccc2c(NCc3ccc(-c4ccc(CNc5c6c(nc7ccccc57)CCCC6)cc4)cc3)c3c(nc2c1)CCCC3
InChIKey: WIXYVLRIZYZCIN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition human BACE1 expressed in baculovirus expression system using Panvera peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by spectrofluorometric assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 574.77, ALogP 9.43, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)c4cccc(OC)c4c3[nH]2)cc1
InChIKey: KCQYCVMSWZNNRJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using 7-Ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.4, ALogP 4.37, HBA 4, HBD 1, PSA 60.55, QED 0.55
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: WEEOHCWFBRRIJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 526.69, ALogP 3.19, HBA 8, HBD 2, PSA 103.45, QED 0.4
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: WSLYGKKLLXKPSY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.06, ALogP 6.53, HBA 3, HBD 1, PSA 41.57, QED 0.3
Compound (SMILES): CC1CCCc2c(-c3ccc(F)cc3)nc(N)nc21
InChIKey: ZMSDNQDTTVHBCM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at recombinant human Gs-coupled H2 receptor expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by forskolin-stimulation by Glo-sensor assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 257.31, ALogP 3.3, HBA 3, HBD 1, PSA 51.8, QED 0.85
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OC(C)(C)C
InChIKey: MPOVOZSRJRSWHB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of anti 6His antibody-labeled terbium cryptate binding to human wild-type full-length 6His-tagged d2-labeled STING measured after 4 hrs by HTRF assay
Measurement: IC50 = 1539 nM (pChEMBL 5.809999942779541)
Descriptors: MW 499.57, ALogP 2.84, HBA 9, HBD 3, PSA 155.39, QED 0.38
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C(F)(F)F)n4)cc3)c(C(N)=O)c2N)C1
InChIKey: LNMYMSAHQVYVMW-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in anti-CD3/CD28-stimulated human CD4-positive T cells assessed as reduction in cell proliferation pretreated for 30 mins followed by anti-CD3/CD28-stimulation and measured after 3 days by [3H]-thymidine incorporation assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 471.44, ALogP 3.56, HBA 8, HBD 2, PSA 136.08, QED 0.54
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(C(C)C)cc3)nc2[nH]1
InChIKey: YIGHPAMCXNISKA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET expressed in baculovirus expression system reduction in phosphorylation using tyrosine 6 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 314.41, ALogP 3.14, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): NCc1ccc([S+]([O-])c2ccccc2)s1
InChIKey: LQVWRPGLRAJNSL-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 237.35, ALogP 2.37, HBA 3, HBD 1, PSA 49.08, QED 0.83
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccoc2c1
InChIKey: XSJLLYIIUUFHHQ-NWLBSPLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-norBNI from human delta opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 12.26 nM (pChEMBL 7.909999847412109)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: SYIKRSKRVUVZON-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCN(CC)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIKey: XPQGFWNRDJTDAQ-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His6-tagged JAK3 (781 to end residues) expressed in baculovirus infected Sf21 cells using STK as substrate by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 582.71, ALogP 3.9, HBA 10, HBD 3, PSA 127.43, QED 0.25
Compound (SMILES): O=C(C1CCCC1)N1N=CCC1c1ccccc1
InChIKey: QKVJJBFCEGFPPG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 242.32, ALogP 3.14, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): NCC1NC(=O)C[C@@H](C(N)=O)NC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC1=O
InChIKey: STZYLJFJNCBAOR-JTWXVQRFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer after 30 mins in presence of calf thymus DNA by scintillation counting method
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 855.83, ALogP -6.13, HBA 15, HBD 11, PSA 382.57, QED 0.08
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(OCCN5[C@H](C)CN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: BZVORIOTWGQFRM-RTBURBONSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 493.61, ALogP 2.45, HBA 9, HBD 0, PSA 88.33, QED 0.5
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1
InChIKey: YDWUWBLWDXOWOG-JTQLQIEISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.87, ALogP 0.86, HBA 5, HBD 2, PSA 115.89, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: FBVAPDWPSNARKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 911.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 421.83, ALogP 3.37, HBA 3, HBD 3, PSA 101.29, QED 0.69
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: UPJZNVXWEWWVLT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.3 expressed in CHO cells assessed as increase in channel current amplitude by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 388.43, ALogP 6.08, HBA 2, HBD 1, PSA 34.03, QED 0.58
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DXUWFPKQZCREQR-XKGNXMRFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human natural killer cells assessed as reduction in IL23/IL18-induced IFNgamma production incubated for 20 to 24 hrs by ELISA
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 1576.76
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2n[nH]c(C)n2)c1OC
InChIKey: MKNRLUFCFIICKV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R117
Assay: Inhibition of TYK2 in mouse whole blood assessed as decrease in IFNalpha-induced STAT1 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 462.49, ALogP 3.87, HBA 8, HBD 4, PSA 129.74, QED 0.33
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: PWVOEHRYNRDIPZ-TULPLBIPSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin) by mobility shift assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 455.29, ALogP 4.14, HBA 5, HBD 2, PSA 72.09, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCOc2cccc(F)c2)C3)n(C)c1=O
InChIKey: LUNYALAVMUSXHO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 373.39, ALogP 0.47, HBA 8, HBD 0, PSA 74.29, QED 0.66
Compound (SMILES): O=C(NO)c1cc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cs1
InChIKey: SDODHLIJKWTKER-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKAcKAc as substrate after 2 hrs
Measurement: IC50 = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.48, ALogP 2.63, HBA 7, HBD 2, PSA 93.33, QED 0.37
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN(C)C)c4ccccc43)CC2)CC1
InChIKey: WVGUPYZLPGESLO-GRGXKFILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.61, ALogP 5.55, HBA 3, HBD 0, PSA 11.41, QED 0.67
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)OC[C@@H]4[C@@H](COP(=O)(S)O[C@H]3[C@H]2F)C[C@H]4n2cnc3c(N)n4ccnc4nc32)c(=O)[nH]1
InChIKey: OOLLXBSLUWWWQU-HUNVHSCSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING (unknown origin) HAQ mutant
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 729.61, ALogP 2.31, HBA 18, HBD 5, PSA 243.91, QED 0.13
Compound (SMILES): CCNC(=O)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: HHUDQJYTXZNZNP-LEYWQVPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 466.67, ALogP 4.73, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): O=C1NC(=O)c2c1nc(-c1ccccc1)nc2-c1ccccc1
InChIKey: QCBIKYWLBITUMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of rat striatal adenosine A2A receptor using [3H]MXS-2 measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 301.31, ALogP 2.69, HBA 4, HBD 1, PSA 71.95, QED 0.74
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: NWVWDVQASIRPNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from full length human cloned D2L receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 462.02, ALogP 3.87, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)N(C)C)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: QYPYCTJUTRJBNF-FGZHOGPDSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 558.63, ALogP 2.82, HBA 8, HBD 3, PSA 158.49, QED 0.07
Compound (SMILES): O=C(c1ccc(-c2ccc(F)c(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: HRNRUIVLEMDGNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 515.99, ALogP 4.97, HBA 5, HBD 1, PSA 57.95, QED 0.5
Compound (SMILES): CC(=O)OCCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: PLXFEBWBFQDARH-PZJWPPBQSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 493.97, ALogP 2.15, HBA 6, HBD 2, PSA 135.87, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NNCCN)cc1.O=C(O)C(F)(F)F
InChIKey: XBPNKSOWQGLGHZ-ASTDGNLGSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 5241 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.52, ALogP 2.4, HBA 4, HBD 5, PSA 94.97, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1
InChIKey: XDBFOIZCTXHZMT-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 503.52, ALogP 5.88, HBA 5, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): NCC1(c2cccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CCOCC1
InChIKey: JTJAWKUSBMOQSN-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant full length PKC delta (unknown origin) using ERMRPRKR- QGSVRRRV peptide as substrate measured after 15 mins in presence of ATP by spectrophotometric analysis
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 376.38, ALogP 3.65, HBA 4, HBD 2, PSA 76.82, QED 0.73
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3cccnc32)cc1
InChIKey: PBCHBJALYWYEAP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 expressed in baculovirus expression system using fluorogenic Arg-His-Lys(Ac)-Lys(Ac) as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 349.42, ALogP 4, HBA 5, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): CO[C@@H]1CCN(Cc2cc3c(nc2C=O)N(C(=O)Nc2cc(N[C@@H]4CCOC4)c(C#N)cn2)CCC3)C1=O
InChIKey: SZIHMIDPPNPYHZ-DENIHFKCSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Enzymologic Experiment of FGFR4: In this experiment, the inhibitory effect of the compounds on FGFR4 kinase activity was tested by a fluorescence resonance energy transfer (TR-FRET) method, and the half maximal inhibitory concentration (IC50) of the compounds on the FGFR4 kinase activity was determined. 1) 15 μL of FGFR4 enzyme solution were added to a 384-well plate, and the final concentration of the enzyme was 0.15 nM. 2) 15 μL of diluted solution in gradient of the compound were added.3) 15 μL of a substrate mixture containing substrate polypeptide with a final concentration of 550 nM and ATP with a final concentration of 10200 μM were added.4) The mixture was incubated for 0.5-3 hours at room temperature.5) 10 μL of EDTA and a test solution comprising labeled antibody were added, and the plate was incubated for 1 hour at room temperature.6) The fluorescence signal values of each plate were determined by a microplate reader at 665 nm.7) The inhibition rates were calculated according to the fluorescence signal values.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 519.56, ALogP 2.09, HBA 9, HBD 2, PSA 149.78, QED 0.52
Compound (SMILES): CCCN(CCCCCc1ccc(O)c(O)c1)[C@H]1CCc2nc(N)sc2C1
InChIKey: CVHFBMSYCSPBIQ-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 dopamine receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.57, ALogP 4.12, HBA 6, HBD 3, PSA 82.61, QED 0.44
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccnc(N5CCN(C)CC5)c4)n[nH]c3c1)C(=O)N2
InChIKey: ZWVVQRZMRVRZFD-DWACAAAGSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition Assay: PLK4 activity was measured using an indirect ELISA detection system. Dephosphorylated GST-PLK4 (4 nM) was incubated in the presence of 15 μM ATP (Sigma cat#A7699), 50 mM HEPES-Na2+ pH 7.4, 10 mM MgCl2, 0.01% Brij 35 (Sigma cat#03-3170), in a 96 well microtitre plate pre-coated with MBP (Millipore cat#30-011). The reaction was allowed to proceed for 30 minutes, followed by 5 washes of the plate with Wash Buffer (50 mM TRIS-C1 pH 7.4 and 0.2% Tween 20), and incubation for 30 minutes with a 1:3000 dilution of primary antibody (Cell Signaling cat#9381). The plate was washed 5 times with Wash Buffer, incubated for 30 minutes in the presence of secondary antibody coupled to horse radish peroxidase (BioRad cat#1721019, 1:3000 concentration), washed an additional 5 times with Wash Buffer, and incubated in the presence of TMB substrate (Sigma cat#T0440). The colourimetric reaction was allowed to continue for 5 minutes, followed by addition of stop solution (0.5 N sulphuric acid), and quantified by detection at 450 nm with either a monochromatic or filter based plate reader (Molecular Devices M5 or Beckman DTX880, respectively).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 480.57, ALogP 3.76, HBA 6, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3-c3ccccc3)cc2)cc1
InChIKey: CTSVDMFXFSQVQG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 327.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 446.55, ALogP 6.76, HBA 3, HBD 2, PSA 58.95, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccccc2)n1
InChIKey: CVORIRQJEXMEMW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of EC80 CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.78, ALogP 5.05, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCOCC2)cc1
InChIKey: GSEJEYJDCDNZAA-FIRIVFDPSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 742.76, ALogP 3.99, HBA 10, HBD 4, PSA 197.18, QED 0.05
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XEHFWPJFUYLUSK-SFHVURJKSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at chemR23 expressed in human CAL1 cells assessed as increase in intracellular calcium ion concentration
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.54, ALogP 6.04, HBA 6, HBD 1, PSA 83.73, QED 0.32
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@@H]3CCN3)[nH]c(=O)c2s1
InChIKey: UVAPVBUIMSKYOA-QMMMGPOBSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using biotin-STK-substrate 2 as substrate preincubated with enzyme for 5 mins followed by ATP addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 287.35, ALogP 1.72, HBA 5, HBD 3, PSA 86.46, QED 0.67
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1
InChIKey: QDWOQNGNTRCYGE-PWFYYZSVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 1.835 nM (pChEMBL 8.739999771118164)
Descriptors: MW 891, ALogP 8.22, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: BALJXPCFGURPBO-WCIBUVDUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 3992.72
Compound (SMILES): CC(C)Oc1cc([C@@](Cc2ccccc2)(NC(=O)C(N)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
InChIKey: BGQVLXBSKRJXSV-ANWICMFUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 706.52, ALogP 6.77, HBA 5, HBD 3, PSA 93.81, QED 0.18
Compound (SMILES): COc1cc(-c2cc(=O)c3ccc4ccccc4c3o2)cc(OC)c1OC
InChIKey: ZTEFMPWLDDKYMW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.38, ALogP 4.64, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RHOZTXQSKDZGNI-OXKFZQLCSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 1.265 nM (pChEMBL 8.899999618530273)
Descriptors: MW 3780.3
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@@](C)(F)C(=O)O)c3)CC2)c1
InChIKey: OBSQOGHKCGMNEP-WLUNNBRASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells assessed as induction of Galphaq-mediated IP1 accumulation after 90 mins HTRF assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 458.55, ALogP 6.49, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2ccc3cnccc3c2)CC1
InChIKey: CSPSBPUTRCWPNY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from full length human MOR expressed in chem5 cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 561.65, ALogP 6.72, HBA 4, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIKey: WDWGHBQCXQLANW-BKTGTZMESA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 458.87, ALogP 4.57, HBA 5, HBD 2, PSA 80.37, QED 0.66
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)c5coc([N+](=O)[O-])c5)C4)c3c2)cc1C#N
InChIKey: FYUBLRKIOOXTNB-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K beta (unknown origin) using phosphatidyl inositol as substrate measured after 60 mins in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 499.49, ALogP 3.79, HBA 10, HBD 1, PSA 160.31, QED 0.31
Compound (SMILES): CCCCCCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIKey: QCUWPALZWXFPIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.5, ALogP 4.85, HBA 2, HBD 0, PSA 37.38, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(Cn2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)CC1
InChIKey: AJSSACKEQPAZLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 424.51, ALogP 1.46, HBA 9, HBD 2, PSA 127.98, QED 0.59
Compound (SMILES): CS(=O)(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: ZBRAESMLSDTBGL-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of full-length C-terminal his-tagged mouse acidic mammalian chitinase expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.99, ALogP 1.1, HBA 7, HBD 3, PSA 120.24, QED 0.53
Compound (SMILES): COc1cc(NC(C)=O)c(O)c2nccc(-c3ccccc3NC(=O)c3ccccc3)c12
InChIKey: MDEKTLHANMKMTR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha in human SW620 organoids transfected with VimPro-GFP reporter assessed as reversion of epithelial-mesenchymal transition by measuring reduction in vimentin expression after 72 hrs by Hoechst 33342 staining based GFP reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.46, ALogP 4.83, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): CCCCN(Cc1ccncc1)C(=O)c1cc(-c2ccccc2O)n[nH]1
InChIKey: AGRXCVAQHVIZKP-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Binding affinity to SUMO-fused/His-tagged PDK2 (unknown origin) expressed in Escherichia coli by isothermal calorimetric titration analysis
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 350.42, ALogP 3.62, HBA 4, HBD 2, PSA 82.11, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1)C1CC1
InChIKey: TXOAIEIEDUCXGF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type phosphorylated MET (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.54, ALogP 5.04, HBA 8, HBD 1, PSA 85.07, QED 0.39
Compound (SMILES): CC1(CC#Cc2c(Cl)c3c(Cl)cc(C(N)=O)nc3n2[C@H]2CCCNC2)COC1
InChIKey: PVFFECNHTDFMJH-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.33, ALogP 3.14, HBA 5, HBD 2, PSA 82.17, QED 0.75
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCC1CC1
InChIKey: CBXSOJBHACKWTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: ThermoFluor Assay: ThermoFluor is a fluorescence based assay that estimates ligand binding affinities by measuring the effect of a ligand on protein thermal stability (Pantoliano, M. W., Petrella, E. C., Kwasnoski, J. D., Lobanov, V. S., Myslik, J., Graf, E., Carver, T., Asel, E., Springer, B. A., Lane, P., and Salemme, F. R. (2001) High-density miniaturized thermal shift assays as a general strategy for drug discovery. J Biomol Screen 6, 429-40, and Matulis, D., Kranz, J. K., Salemme, F. R., and Todd, M. J. (2005) Thermodynamic stability of carbonic anhydrase: measurements of binding affinity and stoichiometry using ThermoFluor. Biochemistry 44, 5258-66). This approach is applicable to a wide variety of systems, and rigorous in theoretical interpretation through quantitation of equilibrium binding constants (KD).In a ThermoFluor experiment where protein stability is monitored as the temperature is steadily increased, an equilibrium binding ligand causes the midpoint of an unfolding transition (Tm) to occur at a higher temperature. The shift in the melting point described as a ΔTm is proportional to the concentration and affinity of the ligand. The compound potency may be compared as a rank order of either ΔTm values at a single compound concentration or in terms of KD values, estimated from concentration response curves.
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.97, ALogP 4.11, HBA 8, HBD 1, PSA 95.18, QED 0.43
Compound (SMILES): COc1c(C)cc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1C
InChIKey: FVXMIEXJXLWTRO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 361.41, ALogP 2.75, HBA 7, HBD 1, PSA 87.44, QED 0.61
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(OCc2ccc(F)cc2)c1-3.Cl
InChIKey: FOCYHLWSNRBPJH-GJFSDDNBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 5.95, HBA 3, HBD 0, PSA 21.7, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(Oc3nccc4occc34)cc2C)c(C)n1
InChIKey: BUMAFJXLGSZPPK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant C-terminal RLuc8-fused human D1 receptor expressed in HEK29T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 15 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 5.31, HBA 5, HBD 0, PSA 57.38, QED 0.5