lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cncc(-c2cccc3nc([C@@H]4CC[C@H](C)N4c4nc(N)nc(N)c4C#N)n(-c4cccc(F)c4)c(=O)c23)c1
InChIKey: RLGDGKWUNBYKRD-FYSMJZIKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human PI3Kalpha expressed in baculovirus infected Sf21 insect cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 563.6, ALogP 4.15, HBA 11, HBD 2, PSA 161.86, QED 0.32
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCN(C(=O)CCOCCOCCOCCOCCC(=O)N4CCC(NC(=O)c5ccc(Nc6ncc(C)c(Nc7ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c7)n6)cc5F)CC4)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: AMHWRJBEKUEFFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4-T (unknown origin)
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1438.52
Compound (SMILES): C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1O[C@@H](C)CNC4=O
InChIKey: RZRSOLZCLWVUTL-NEPJUHHUSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.41, ALogP 2.17, HBA 7, HBD 1, PSA 80.99, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc21
InChIKey: BCVWHCZZMRYGLH-IBGZPJMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from N-terminal 3HA-tagged human CB2 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.48, ALogP 3.05, HBA 4, HBD 2, PSA 90.01, QED 0.56
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(C/C=C/c4cc(F)ccc4F)C[C@@H]3C(=O)O)c2c1
InChIKey: XSSZBMPRNHMAKY-VJZHMDQISA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 499.53, ALogP 4.38, HBA 5, HBD 1, PSA 65.9, QED 0.47
Compound (SMILES): NC(=O)c1ccc(OCC2CCCCC2)cc1
InChIKey: MJTCIHDRDLBAGL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human N-terminal 6His-tagged PARP15 (460 to 656 residues) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 233.31, ALogP 2.74, HBA 2, HBD 1, PSA 52.32, QED 0.87
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](N)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: AHZDEQHQWPPABS-YSSFQJQWSA-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 preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.61, ALogP 3.04, HBA 7, HBD 3, PSA 131.64, QED 0.51
Compound (SMILES): COC(=O)Nc1cc(-c2cc(C(F)(F)F)c(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIKey: CCSQCFFXUWSLHY-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.44, ALogP 4.48, HBA 6, HBD 2, PSA 99.36, QED 0.68
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: QKEUFTAZOLHEAI-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 425.45, ALogP 5.09, HBA 5, HBD 2, PSA 86.47, QED 0.65
Compound (SMILES): NCCCNCCCCNCCCNc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: RPUUVOATUZVRNA-HNKWHGCMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 591.85, ALogP 4.48, HBA 11, HBD 7, PSA 155.79, QED 0.11
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(O)c4c(ccc(F)c4OC)N[C@@H]3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: DKMVCOVCNPWGTO-CMWCKQEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at recombinant rat MOP stably expressed in CHO-K1 cell membrane assessed as [35S]GTPgammaS binding
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.51, ALogP 2.64, HBA 7, HBD 2, PSA 80.26, QED 0.42
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)/C=C/C(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: MSSHYRGSWURQPK-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 483.5, ALogP 3.07, HBA 9, HBD 3, PSA 136.08, QED 0.18
Compound (SMILES): CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)[C@H]3C[C@](O)(C(F)(F)F)C3)c2)cn1
InChIKey: YBZCVYGFJKBCMH-WYNLMZEZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 627.71, ALogP 6.55, HBA 8, HBD 1, PSA 114.47, QED 0.3
Compound (SMILES): Cc1cc(Br)cc(C)c1OCC(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: SJVAIPRSGJQDIC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated with enzyme for 10 mins followed by substrate addition for 2 hrs by fluorometric analysis
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 445.4, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1
InChIKey: KCSVXFVJXLVYFS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: ELISA (H3K27 Methylation) Assay: Representative compounds of the present disclosure were serially and separately diluted 3-fold in DMSO to obtain a total of eight or twelve concentrations. Then the compounds were added to G401 cell cultured in 384-well plate at 1:500 dilution to obtain the highest concentration of 20 μM. The cells were further cultured for 48 h before ELISA procedure.Histone extraction: Cells, in 384-well plate, were washed with PBS (10×PBS buffer (80 g NaCl (Sigma, S3014), 2 g KCl (Sigma, 60128), 14.4 g Na2HPO4 (Sigma, S5136), 2.4 g KH2PO4 (Sigma, P9791) to 1 L water, pH to 7.4) and lysed with the addition of lysis buffer (0.4N HCl; 45 μL per well). The plate was gently agitated at 4° C. for 30 min. The cell lysate was neutralized with neutralization buffer (0.5 M sodium phosphate dibasic, pH 12.5, 1 mM DTT; 36 μL per well). The plate was agitated to ensure the lysates were well mixed prior to the ELISA protocol.ELISA protocol: Cell lysates were transferred to the wells of a 384-well plate and the final volume was adjusted to 50 μL per well with PBS. The plate was sealed, centrifuged at 2,000 rpm for 2 min and incubated at 4′C for about 16 h. The plate was washed with TBST buffer (1×TBS (10×TBS: 24.2 g Tris (Sigma, T6066), 80 g NaCl (Sigma, S3014) to 1 L of water and adjust pH to 7.6 with HCl) with 0.1% Tween-20). Blocking buffer (TBST, 5% BSA; 50 μL per well) was added and the plate was incubated for 1 h at rt. The blocking buffer was removed and primary antibody was added (30 μL per well). The following dilutions were performed with blocking buffer: for anti-H3K27me3 antibody (Cell Signaling Technology, #9733), dilution was 1:1000; for anti-H3K27me2 antibody (Cell Signaling Technology, #9288), dilution was 1:100; for anti-H3 antibody (Abcam, Cat #24834), dilution was 1:1000. The primary antibody was incubated in the plate at rt for 1 h. The wells were washed with TBST and incubated with secondary antibody for 1 h at rt. For secondary antibodies, the following dilutions were carried out with blocking buffer: anti-rabbit antibody (Jackson ImmunoResearch, #111-035-003), dilution was 1:2000; and anti-mouse antibody (Cell signaling technology, #7076), dilution was 1:1000. After 1 h of incubation at rt, the wells were washed with TBST. ECL substrate (Pierce, #34080) was added at 30 μL per well and the plates were centrifuged at 2,000 rpm for 2 min. The signal was read using a PerkinElmer Envision Reader. The H3K27 methylation readouts were normalized using H3 signal and then percentage inhibition was calculated against the samples treated with DMSO. The data were then fit to a dose response curve using the program Helios to get the IC50 values of the test compound.
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 400.49, ALogP 3.4, HBA 7, HBD 1, PSA 67.58, QED 0.54
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCCCC4)c(O)c3)ccc21
InChIKey: KAFBBPBROARMRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.53, ALogP 5.36, HBA 5, HBD 1, PSA 59, QED 0.6
Compound (SMILES): CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1
InChIKey: CZZCAOGIEGXMBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full-length N-terminal GST-tagged human CDK5 (1 to 292 residues) /p25 (99 to 307 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC(C)(C)CO)cn2)c1
InChIKey: XQHIDECQDHTFCG-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human MGAT2 using [1-14C]decanoyl-CoA and 1-decanoyl-rac-glycerol as substrates assessed as incorporation of [1-14C]decanoyl into diacylglycerol preincubated for 30 mins followed by substrate addition and measured after 30 to 90 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.45, ALogP 2.63, HBA 8, HBD 2, PSA 119.35, QED 0.58
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)NC(=O)CCCCCCCN[C@H]1CCCN(C1)c1ccc3ncc(n3n1)C#C2
InChIKey: KPWHILWGQVFQJF-MHZLTWQESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 692.19, ALogP 7.21, HBA 7, HBD 3, PSA 103.66, QED 0.19
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: ZXQSXNIYYZXAOV-JLHYYAGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 22530 nM (pChEMBL 4.650000095367432)
Descriptors: MW 515.59, ALogP 5.3, HBA 8, HBD 2, PSA 112.77, QED 0.18
Compound (SMILES): CN(C)[C@@H]1C[C@@H]2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H]1C2
InChIKey: XVVMBWSNIMBCCY-MAZHCROVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from MOR in guinea pig brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.28, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=S)n1
InChIKey: YAKPLJYENARVMF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 585.16, ALogP 6.3, HBA 8, HBD 2, PSA 65.55, QED 0.31
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(O)c4c(cccc4OC)NC3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: QXFXDJATKPXTFF-GQFFIINBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOP (unknown origin)
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 416.52, ALogP 2.5, HBA 7, HBD 2, PSA 80.26, QED 0.43
Compound (SMILES): C[C@@]1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(C#N)ccc2S1
InChIKey: RSGPIJJGDJMIFT-AWEZNQCLSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.33, ALogP 1.33, HBA 5, HBD 2, PSA 98.74, QED 0.77
Compound (SMILES): COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1
InChIKey: ZVWPOIUAPXDLMB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 expressed in rat Astrocytes assessed as glutamate uptake by ELISA
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.67, ALogP 3.81, HBA 8, HBD 1, PSA 92.17, QED 0.37
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: LYRYSOBBZZXIJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 546.44, ALogP 4.48, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)O)C4)cc3)nn2)cc1
InChIKey: HMJTZCQXBXCWNX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 4.18, HBA 5, HBD 1, PSA 71.25, QED 0.54
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(C(=O)O)ccc21
InChIKey: YYXKMYJCGBXKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 252.27, ALogP 2.94, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): Cc1cc(C)c(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c(C)c1
InChIKey: HZPVUKVIGLCUPG-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.6, ALogP 4.38, HBA 7, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): NC(=S)c1ccc(C(=O)OC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: MMCCIZYTFHFNAC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Sprague-Dawley rat brain membrane mu opioid receptor incubated for 45 mins by liquid scintillation counting analysis
Measurement: Ki = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 541.09, ALogP 5.78, HBA 5, HBD 2, PSA 75.79, QED 0.26
Compound (SMILES): COc1cccc(F)c1CNc1ccc(-c2cnc(C)nc2C)c2nncn12
InChIKey: OHVGZODROPSVRZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.41, ALogP 3.56, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): Cc1ccccc1N1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: CZYWSXAIWGJPTD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 394.54, ALogP 4.06, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NC[C@H]3CC34CCN(CC3CCCCC3)CC4)nn2)c1
InChIKey: UVCHETWFSHFZKO-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of rat muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 443.01, ALogP 6.03, HBA 4, HBD 1, PSA 41.05, QED 0.59
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1cnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OOWFNIJVULNJEZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 332.43, ALogP 1.47, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): C[N+]1(C)CC[C@@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-BXZGFBCESA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(F)cc5)c4c3c2)cc1
InChIKey: NVGPPHABKCXUNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 579.5 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.43, ALogP 6, HBA 3, HBD 0, PSA 30.71, QED 0.38
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Br)cc1O
InChIKey: NAIPKODONRXMHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 359.22, ALogP 3.58, HBA 3, HBD 4, PSA 68.28, QED 0.54
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: MQYIFJZOXQWHIQ-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 35.19 nM (pChEMBL 7.449999809265137)
Descriptors: MW 374.6
Compound (SMILES): Cc1ncccc1[C@H]1C[C@@H](c2cccc3nc(N)ccc23)Nc2c(F)cnn21
InChIKey: WSRZNMRSHUJOED-RBUKOAKNSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Displacement AF647-NCOR peptide from human BCL6 BTB-POZ domain incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.42, ALogP 4, HBA 6, HBD 2, PSA 81.65, QED 0.55
Compound (SMILES): Nc1nc(NCCNc2ccccc2)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: GBMAWOZHLUHECK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 4736 nM (pChEMBL 5.329999923706055)
Descriptors: MW 388.48, ALogP 3.11, HBA 7, HBD 5, PSA 116.57, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: OHPZSCSFNDIFCZ-IFJBLKETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U-69593 from recombinant human KOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.193 nM (pChEMBL 9.710000038146973)
Descriptors: MW 458.6, ALogP 3.72, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): Nc1cccc(C2(c3ccccc3)CC(O)=C(Sc3ccccc3Cl)C(=O)O2)c1
InChIKey: QUVMPUZOMMZIIF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.92, ALogP 5.67, HBA 5, HBD 2, PSA 72.55, QED 0.42
Compound (SMILES): CCCCCCCCCCCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCCCCCCCCCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: DPBFTIOYMAEXQE-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of recombinant human GSTP1-1 using GSH and CDNB as substrate preincubated for 5 mins followed by substrate addition and measured in the absence of UV irradiation by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 977.12, ALogP 13.01, HBA 8, HBD 6, PSA 208.12, QED 0.02
Compound (SMILES): O=C1CCC(C(=O)Nc2ccc(-c3onc4ccc(C(=O)O)cc34)cc2)CN1
InChIKey: RGPILQZRDRJTRK-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 379.37, ALogP 2.66, HBA 5, HBD 3, PSA 121.53, QED 0.64
Compound (SMILES): COc1ccc2cc(C3NCCc4c3[nH]c3ccc(Cl)cc43)ccc2c1.Cl
InChIKey: IDDCKVCGQSWXCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1063 nM (pChEMBL 5.96999979019165)
Descriptors: MW 362.86, ALogP 5.22, HBA 2, HBD 2, PSA 37.05, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(OC)cc2)(c2nnn[nH]2)CC1
InChIKey: AQHQJQYLUKZBAW-UHFFFAOYSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of GST-tagged human TET3 (49 to 68 residues) expressed in Escherichia coli BL21 cell incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 313.36, ALogP 1.3, HBA 5, HBD 1, PSA 84, QED 0.86
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4c3CCN(C3CCCCC3)C4=O)cn2)CC1
InChIKey: WJSYQJFCHPTVCI-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 436.56, ALogP 3.04, HBA 6, HBD 1, PSA 97.35, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)c2cc(F)ccc2N2CCOCC2)cc1OCC(=O)NO
InChIKey: PZUVXTINZATZEB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in human HeLa cells using BOC-K(Ac)-AMC as substrate measured after 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 3246 nM (pChEMBL 5.489999771118164)
Descriptors: MW 433.44, ALogP 1.49, HBA 7, HBD 3, PSA 109.36, QED 0.43
Compound (SMILES): FC(F)(F)c1c(Cl)ccc(-n2ccnn2)c1Cl
InChIKey: XVFXHCLMGYJAQI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of notum in human SW620 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.05, ALogP 3.59, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: OVVGNSLOWJHGCL-WHCFWRGISA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Inhibition of His-tagged recombinant human Gal-1 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 604.9, ALogP 3.32, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c(C)cn1
InChIKey: SPDNWFVSOMYGJA-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): Cc1cnc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)COCC5)CC2)n1C
InChIKey: LLBJIYDIZMEDJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 393.49, ALogP 1.96, HBA 6, HBD 1, PSA 66.39, QED 0.74
Compound (SMILES): CCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: NXPXTIKDUKRMJQ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489) expressed in baculovirus infected Sf9 insect cells using fluorogenic HDAC substrate measured after 30 mins by fluorimetry
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 421.89, ALogP 3.79, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCc4cccnc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: LODZXAOFSAXVKV-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-xL (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 731.62, ALogP 7.83, HBA 10, HBD 2, PSA 158.35, QED 0.1
Compound (SMILES): Cc1ccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1CC(=O)O
InChIKey: ACXVPJWIBMHZAF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Transactivation of Gal4-fused mouse PPARdelta expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 444.98, ALogP 5.57, HBA 5, HBD 1, PSA 62.66, QED 0.52
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(O)cc32)cc1OC.Cl
InChIKey: PVTMHJQDZUKZLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 354.41, ALogP 3.13, HBA 5, HBD 3, PSA 75.74, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(Cl)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: VCZXSLHRLYRBBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 430.1 nM (pChEMBL 6.369999885559082)
Descriptors: MW 561.18, ALogP 6.39, HBA 6, HBD 1, PSA 80.47, QED 0.2
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: DARSQROBXWSNPS-UGDFAFBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.56, ALogP 0.55, HBA 5, HBD 3, PSA 131.4, QED 0.55
Compound (SMILES): O=c1[nH]cc(CSc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIKey: NWZNILNWDJYNJV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 302.28, ALogP 2.37, HBA 3, HBD 2, PSA 65.72, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3cc(Cl)ccc3n2)cc1
InChIKey: PVZXSGNFTQZCCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 244.9 nM (pChEMBL 6.610000133514404)
Descriptors: MW 451.94, ALogP 4.76, HBA 4, HBD 2, PSA 102.15, QED 0.47
Compound (SMILES): O=P(O)(O)CCN1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCCO)nn3)n2)CC1
InChIKey: YNGSKNHAZWDVCI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human liver CYP2C19 expressed in baculovirus-infected insect cell supersomes assessed as mephenytoin 4-hydroxylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.55, ALogP -0.05, HBA 12, HBD 5, PSA 174.02, QED 0.23
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@H]1CCCN1C
InChIKey: BQKAPRHCWWQTIM-OERAWDQMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 D769H mutant (unknown origin) incubated for 120 mins in presence of 33P-ATP by P81 ion exchange cellulose chromatography
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 583.63, ALogP 5.2, HBA 11, HBD 2, PSA 131.69, QED 0.22
Compound (SMILES): C=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCNC(=O)c3ccc(C#N)cc3)n2)ccc1F
InChIKey: ZHLODYGHLUYMDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Kinase Profile Screening Assay: Briefly, according to the requirements of different kinase reactions, 0.2 μL test compound (50 μM, dissolved in dimethyl sulfoxide (DMSO)) is added to reaction buffer containing specific kinase (the buffer system containing 20 mM MOPS, 1 mM EDTA, 0.01% Brij-35, 5% Glycerol, 0.1% β-mercaptoethanol, 1 mg/mL BSA, or 50 mM TRIS, 0.1 mM EGTA, 0.1 mM Na3VO4, 0.1% β-mercaptoethanol, 1 mg/mL BSA, based on the type of kinase used). Subsequently, a kinase specific substrate at a final concentration of 50 μM (specific substrate used for specific kinase), 10 mM Mg Acetate and isotope-labeled γ-33P ATP (radio-activity of about 500 cpm/pmol) are sequentially added to a total volume of 10 μL for the reaction system. After incubation at room temperature for 40 min, the reaction is terminated by adding 3% phosphoric acid solution. The mixture is then transferred to a filter-type low temperature spray dryer (P30 filtermat), and washed by 75 mM phosphoric acid solution for 3 times and by methanol once. After drying, radio-activity is detected.
Measurement: IC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.96, ALogP 4.27, HBA 7, HBD 3, PSA 123.04, QED 0.28
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCCCC1
InChIKey: AWROWLFZQZJJAH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin) by AlphaLisa assay
Measurement: IC50 = 136.5 nM (pChEMBL 6.869999885559082)
Descriptors: MW 623.89, ALogP 6.37, HBA 5, HBD 2, PSA 71.68, QED 0.29
Compound (SMILES): O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccc[nH]2)cc1
InChIKey: RSKUYRRDRPIYIT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inverse agonist activity at C-terminal His-tagged RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as N-terminal biotinylated SRC1 box2 coactivator peptide recruitment by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.81, ALogP 6.29, HBA 4, HBD 2, PSA 88.35, QED 0.35
Compound (SMILES): CCc1cc2ncc(CN3CCC(Nc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
InChIKey: HBJRTNJBCUCSST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 406.49, ALogP 1.93, HBA 6, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2cc1OC
InChIKey: UAQFERXHHSHKOB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 528.7, ALogP 5.24, HBA 8, HBD 2, PSA 74.78, QED 0.26
Compound (SMILES): CSc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1
InChIKey: BUXLCJXKOHANMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 375.48, ALogP 2.01, HBA 6, HBD 1, PSA 95.05, QED 0.54
Compound (SMILES): CCCCCCc1ccc(NC2=N/C(=C\c3ccc(O)c(OC)c3)C(=O)N2)cc1
InChIKey: VZJOXIRSPITLIG-RGEXLXHISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 4.46, HBA 5, HBD 3, PSA 82.95, QED 0.46
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1
InChIKey: GINLXBCPSORJBF-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 10 mins by fluorometric assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 432.91, ALogP 3.72, HBA 5, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCNC(CO)CO
InChIKey: KPRHLZJHLVAMAH-SWUCNREESA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 535.64, ALogP -1.08, HBA 9, HBD 8, PSA 199.03, QED 0.12
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)[C@H](O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: KWUYBPPEGTWYTB-MOFBGKAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 501.67, ALogP 5.04, HBA 5, HBD 1, PSA 51.16, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNC(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: QAUXWYSXTQMGSO-UJARKJSPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 1293 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1013.09
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCC4CC4)nc31)[C@H](O)[C@@H]2O
InChIKey: MJPMZHWMGJXXMQ-MRAWFPONSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cells assessed as beta arrestin 2 recruitment potency by luciferase based NanoBiT assay
Measurement: EC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 524.58, ALogP 1.01, HBA 11, HBD 5, PSA 163.88, QED 0.26
Compound (SMILES): O=P(O)(O)c1nc2ccc(-c3ccc(Cl)cc3)cc2nc1P(=O)(O)O
InChIKey: DYERCXGGLKEADN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.65, ALogP 1.56, HBA 4, HBD 4, PSA 140.84, QED 0.49
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)c(OC)cc3OC)c2=O)c1
InChIKey: BGOORSWZZXLTQD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [32P]S1P from human recombinant S1PR3 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.97, ALogP 3.12, HBA 9, HBD 2, PSA 129.89, QED 0.33
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@@H]1CNC[C@@H]1F)c(=O)n2C
InChIKey: VHGGSMHLKWIQAF-XJKSGUPXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by electrophysiological assay based automated patch clamp method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 393.43, ALogP 2.21, HBA 8, HBD 2, PSA 89.66, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncnc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)n1
InChIKey: ZNTZUQOJVAETBB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 7753 nM (pChEMBL 5.110000133514404)
Descriptors: MW 597.51, ALogP 5.51, HBA 11, HBD 2, PSA 109.79, QED 0.26
Compound (SMILES): COc1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)nc3)CC2)cc1
InChIKey: OFPXCBKYWWZZGT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.66, ALogP 4.04, HBA 7, HBD 1, PSA 107.79, QED 0.45
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)C2(C)C
InChIKey: OOGWLUVPYYAXCE-WCBJTDJXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 517.55, ALogP 0.06, HBA 5, HBD 4, PSA 150.7, QED 0.38
Compound (SMILES): Clc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1ccccn1
InChIKey: SQRJFCFZLHISBO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 155.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 380.86, ALogP 5.14, HBA 7, HBD 2, PSA 75.62, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1.O=C(O)C(=O)O
InChIKey: OWVLRKDFHCPGKC-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 HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 379.5, ALogP 3.19, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIKey: LCWAVZISUIFMQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 240 sec by Ellman's method
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 618.1, ALogP 7.06, HBA 5, HBD 3, PSA 95.59, QED 0.22
Compound (SMILES): O=C(NC(=S)Nc1cccc2cccnc12)c1ccc2c(c1)OCO2
InChIKey: RCRQGABLIRBSJX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7R stably transfected in human 1321N1 cells assessed as BzATP EC50 at 0.05 uM incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: EC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 351.39, ALogP 3.09, HBA 5, HBD 2, PSA 72.48, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)c1cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)nc(C(F)(F)F)c1
InChIKey: XSWLSCPOLAJGJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 623.65, ALogP 6.02, HBA 6, HBD 2, PSA 118.37, QED 0.27
Compound (SMILES): O=C(CCCCCCN1CC(c2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2)N=N1)NO
InChIKey: MOSUULXFKWELRP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 530.4, ALogP 5.45, HBA 8, HBD 3, PSA 115.1, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1.[Na+]
InChIKey: ITLFQNRFEKLUBS-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.24, HBA 6, HBD 1, PSA 80.48, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(C(=O)OCCOc3ccccc3)cs2)cc1
InChIKey: BDBHCVZUNHZUPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 149.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 419.48, ALogP 2.77, HBA 8, HBD 2, PSA 120.61, QED 0.43
Compound (SMILES): Cc1cn(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(=O)c6ccncc6)CC[C@]5(C)[C@H]4CC[C@]23C)cn1
InChIKey: HJMCKQIXYCUICJ-LMXVXWCUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel at -80 mV holding potential incubated for 3 mins by automated patch clamp method
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 456.63, ALogP 5.8, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc(Br)cc3Br)n2C)cc1
InChIKey: WMAKXXYICWYYJD-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Agonist activity at human KCNQ4 channel expressed in CHO cells assessed as increase in outward current by patch clamp electrophysiology method
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 556.35, ALogP 5.81, HBA 6, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: UFGWXRRDUURBNN-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Induction of AKT3 degradation in human NCI-H1975 cells assessed as reduction in AKT3 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 843.13, ALogP 8.93, HBA 10, HBD 3, PSA 133.72, QED 0.06
Compound (SMILES): Fc1ccc(N2CCN(Cc3cc(C(F)(F)F)cn4c(CC5CC5)nnc34)CC2)c(F)c1
InChIKey: CFYVEUUYEDUNLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at mGlu3 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.44, ALogP 4.3, HBA 5, HBD 0, PSA 36.67, QED 0.54