lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: KXUXIJQYOMQECK-OBNPVOHOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 488, ALogP 5.27, HBA 6, HBD 3, PSA 98.83, QED 0.32
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ccnc3ccc-2cc13
InChIKey: SVVPWFQAOJGFRQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using Luciferin-PPXE as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.62, ALogP 4.07, HBA 7, HBD 2, PSA 113.52, QED 0.38
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: VFUSOVNUCLAYBM-VMLCMGRWSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK12/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 166.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 530.08, ALogP 5.42, HBA 6, HBD 3, PSA 89.18, QED 0.26
Compound (SMILES): O[C@@H](CNCc1ccccc1)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: SXFRVTNEKMZFOT-ACHIHNKUSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 464.65, ALogP 5.56, HBA 3, HBD 3, PSA 44.29, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C\c2ccc(Cl)cc2)cc1
InChIKey: QHPDCMDQHXVCFX-MFOYZWKCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 2092 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.79, ALogP 1.75, HBA 4, HBD 2, PSA 101.62, QED 0.66
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ZAXQEAJPJNIAPN-KRFMAMIKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 958.64, ALogP 2.78, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: BOPKUYSMZZAJBQ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.06, ALogP 5.26, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIKey: DXMNNQKTEBVYKD-GFMRDNFCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 289.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 536.43, ALogP 2.7, HBA 6, HBD 2, PSA 135.76, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WJFJMZPLMDARIZ-JVACCQEYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment by multimode plate reader
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 916.06, ALogP -5.32, HBA 12, HBD 18, PSA 452.72, QED 0.03
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: BOADXZOXJDNMTH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2R expressed in human HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.6, ALogP 3.98, HBA 5, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCC/C=C/COc3cccc2c3)cc1OC
InChIKey: CJICCQJQZUCWHW-LCWXHYGYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1B (SINGLE PROTEIN), Homo sapiens
UniProt: P68106
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12.6 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition assay
Measurement: Kd = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): CCOc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: JAYJCKDEPAKXQN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 369.2, ALogP 3.76, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: QEXVTTMBUODJLO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: ZCWYMWXQUDCIMC-WFGRIKRVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Displacement of [3H]strychnine from human glycine receptor subunit alpha-1 expressed in HEK293 cell membranes preincubated for 30 mins followed by [3H]strychnine addition and measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1103.4
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-QGZVFWFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at mouse RORC ligand binding domain incubated for 30 mins by scintillation proximity binding assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: PRXDKQXVDAQOOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of full length human CA12 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 644.3 nM (pChEMBL 6.190000057220459)
Descriptors: MW 379.46, ALogP 0.99, HBA 5, HBD 1, PSA 100.78, QED 0.86
Compound (SMILES): O=C(CCCOc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: BEYPVZLSMWIZRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Binding affinity to CDK5 (unknown origin)
Measurement: Kd = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 683.77, ALogP 3.43, HBA 9, HBD 5, PSA 191.69, QED 0.11
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: KDWBGQNKDSYKCT-NPZFNFPTSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK13/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 487.01, ALogP 5.87, HBA 5, HBD 3, PSA 85.94, QED 0.3
Compound (SMILES): CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1
InChIKey: MMVLETOTGHDVPQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 526.07, ALogP 5.37, HBA 8, HBD 3, PSA 104.3, QED 0.23
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccccc1F
InChIKey: AFEWMOFTNZUAGI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig right atrium histamine H2 receptor assessed as increase in heart rate incubated for 30 mins in presence of cimetidine
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 378.48, ALogP 2.48, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): CCCCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: GTZGOAZVYIYKPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5-HT6 receptor expressed in HEK293 cells
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 425.36, ALogP 3.82, HBA 7, HBD 1, PSA 80.4, QED 0.72
Compound (SMILES): Fc1cc2[nH]ncc2c2c3c(c(-c4c[nH]nc4C(F)(F)F)nc12)C1CCC3C1
InChIKey: DMTKMRCNVGYHOZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) in presence of [32P]gammaATP by image analyser
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 387.34, ALogP 5.02, HBA 3, HBD 2, PSA 70.25, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCC6CC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GJSPIQPSTCHNDQ-DPODCYPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membrane incubated for 1 hr by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 526.72, ALogP 5.91, HBA 5, HBD 1, PSA 42.96, QED 0.46
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6occc6c5=O)cc4)CC3)c2c1
InChIKey: RLGFCRXXEKJBKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of 5-HT3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 5.08, HBA 6, HBD 1, PSA 81.2, QED 0.32
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c(C(N)=O)n1N
InChIKey: WIZIQUFUGUEWKY-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.51, ALogP 3.27, HBA 7, HBD 3, PSA 149.23, QED 0.33
Compound (SMILES): c1ccc(-c2ccccc2-c2nnc(SSc3nnc(-c4ccccc4-c4ccccc4)[nH]3)[nH]2)cc1
InChIKey: GXWRXZRJMKEHCS-UHFFFAOYSA-N
Target: DCN1-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PH85
Assay: Inhibition of recombinant human GST-tagged DCN2 (62 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: Ki = 313.34 nM (pChEMBL 6.5)
Descriptors: MW 504.64, ALogP 7.39, HBA 6, HBD 2, PSA 83.14, QED 0.22
Compound (SMILES): Cc1nc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: OEZKKDCJMKYYHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 3.74, HBA 9, HBD 0, PSA 90.17, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)NC(=O)NCCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: DBNCGOHCYSORPG-BGBFCPIGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y2 receptor expressed in CHO cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.33
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: QGOJFKKLWHNNFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 613.7, ALogP 2.68, HBA 12, HBD 2, PSA 169.83, QED 0.29
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)C[C@@H]1O
InChIKey: KIDRXSDFGBELIZ-MDZRGWNJSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using Nedd-8 as substrate incubated for 60 mins in presence of ATP and PPi by pyrophosphate exchange assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 472.53, ALogP 0.72, HBA 10, HBD 3, PSA 162.32, QED 0.38
Compound (SMILES): CCN(CCCOc1ccc2c(c1)NC(=O)CC2)CC1CC1c1cc(F)ccc1OC
InChIKey: OIXWMGVKJCJKNE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2 receptor (unknown origin) expressed in HEK293T cells co-expressing GFP2-beta-arrestin2 assessed as beta-arrestin2 recruitment preincubated for 2 mins with coelenterazine followed by compound addition and measured after 2 mins by BRET assay
Measurement: EC50 = 4.06 nM (pChEMBL 8.390000343322754)
Descriptors: MW 426.53, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: UWUFLRUKCINCJX-IHUJYYAPSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 775.92, ALogP -0.48, HBA 10, HBD 11, PSA 292.85, QED 0.06
Compound (SMILES): O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: MQMVLFAEBALNCN-VQVSISRWSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Displacement of [3H]strychnine from human glycine receptor subunit alpha-1 expressed in HEK293 cell membranes preincubated for 30 mins followed by [3H]strychnine addition and measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1507.83
Compound (SMILES): Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCN(C)C3)sc3nccc1c23
InChIKey: ALWVLSMEYFYJRT-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 513.62, ALogP 5.9, HBA 6, HBD 2, PSA 86.8, QED 0.35
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3NCCc4ccccc43)cs2)C[C@@H]1O
InChIKey: QJRYTABJLBDESL-LBXXQKFWSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 proteins from nucleus to cytosol preincubated for 2 hrs followed by compound washout and measured after 8 hrs by immunofluorescence assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.64, ALogP 1.78, HBA 10, HBD 4, PSA 156.53, QED 0.32
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3ncccc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: HYMHVNNHIASECU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.56, ALogP 2.06, HBA 10, HBD 3, PSA 119.4, QED 0.49
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIKey: OLXWBUJYFIIWAY-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.5, ALogP 4.04, HBA 5, HBD 2, PSA 77.15, QED 0.53
Compound (SMILES): Cn1cnc2ncn(Cc3nn([C@H]4C[C@H](c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21
InChIKey: CYWFSLKYTRCPPA-MQMHXKEQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.84, ALogP 2.1, HBA 9, HBD 0, PSA 100.74, QED 0.51
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(Br)ccnc3C)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: KSCBSHLEWGZVON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 533.46, ALogP 2.82, HBA 10, HBD 3, PSA 119.4, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)CN(C(C)=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WUZNZQZEJJUMBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was run in white polystyrene flat-bottom 384-well plates (Greiner, cat. No. 781075). Assays were carried out in 40 i1 reaction volumes. Various concentrations of test ligands in 0.4 microlitres of DMSO were added to assay plates using an acoustic liquid dispenser. 4 nM purified Nâ(HN)6-GST-TCS-hRORÎ³ (258-518) was mixed with 40 micrograms Yttrium oxide (YOx) glutathione SPA imaging beads in assay buffer (20 mM Tris, 150 mM NaCl, 10% Glycerol, 0.25% CHAPS, 1 mM TCEP) prior to adding 30 microlitres to test ligands. Assay plates were incubated for one hour at room temperature before adding 10 microlitres tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide to test plates in assay buffer (final concentration, 25 nM). Test plates were incubated for 16 hours and read using a LEADseeker Multimodality imaging instrument.
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 538.47, ALogP 3.83, HBA 5, HBD 2, PSA 103.78, QED 0.56
Compound (SMILES): Nc1ccc(-c2cnc3[nH]nc(C(=O)c4c(F)ccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cc1
InChIKey: UPJZIJDYXTYCDV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Binding affinity to wild-type human full length MKK7 (M1 to R419 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.53, ALogP 4.66, HBA 6, HBD 3, PSA 130.83, QED 0.21
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: JSZFIXAMFNNRKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human CHK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 3.61, HBA 9, HBD 2, PSA 101.1, QED 0.39
Compound (SMILES): O=C(NCc1ccc(CNc2ncc(F)cn2)cc1)c1ccc2nncn2c1
InChIKey: JZMQONSLCVIHLI-UHFFFAOYSA-N
Target: YEATS domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULM3
Assay: Inhibition of human His-YEATS2 YEATS domain and biotinylated H3K27ar peptide interaction by AlphaScreen assay
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 377.38, ALogP 2.2, HBA 7, HBD 2, PSA 97.1, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(C(F)(F)F)cc3)CCS2(=O)=O)cc1
InChIKey: WUJAPGVYEWBNIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 647.8 nM (pChEMBL 6.190000057220459)
Descriptors: MW 477.53, ALogP 2, HBA 5, HBD 1, PSA 100.78, QED 0.69
Compound (SMILES): CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: AOZDPSPDZPRLTR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.53, ALogP 2.97, HBA 7, HBD 2, PSA 105.95, QED 0.57
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)cnc1F
InChIKey: KEKDSRDEIVDHBR-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 PI(4,5)P2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.4, ALogP 3.68, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(F)c(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: XWOKEWFHMVWEMQ-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 PI(4,5)P2 as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.47, ALogP 3.38, HBA 7, HBD 0, PSA 86.45, QED 0.47
Compound (SMILES): Cc1ccc([Te]CC(O)C[Se]c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: KUEXWKPTLXTQDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 152.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.96
Compound (SMILES): COC1(C(=O)N2Cc3cc(S(C)(=O)=O)ccc3C2C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIKey: BMQZDSHUDJGVII-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: FRET Assay: The assay was run in black 384 well plates (Greiner cat no: 784900). Various concentrations of test ligands in 0.1 microlitres DMSO were dispensed to assay plates using an Echo acoustic dispenser. Two pre-mixes were prepared and incubated for 1 h at room temp in the dark. Pre-mix 1 comprised 100 nM Protein (Biotinylated HN-Avi-MBP-TCS-hRORÎ³ (258-518)) and 60 nM Streptavidin APC in assay buffer, 50 mM MOPS pH7.4, 50 mM KF, 0.003% (w/v) CHAPS, 10 mM DTT and 0.01% (w/v) BSA and pre-mix 2 comprised 160 nM biotinylated SRC-1 peptide (NCOA1-677-700) and 20 nM Europium-W8044 labelled Streptavidin in assay buffer. Five microlitres of pre-mix 2 was dispensed to assay plates containing 0.1 microlitres of test compound and was incubated for 15 minutes prior to adding five microlitres of pre-mix 1. Plates were incubated at room temperature for 1 hour in the dark, prior to reading in a Pherastar multi-mode plate reader using HTRF filter set (ex 320, em 612 and 665). The FRET signal at 665 nm was divided by the signal at 612 nm and multiplied by 10,000 to generate a signal ratio value for each well. The raw data was transformed to % effect using the equation:Compound % effect=100*[(Xâmin)/(maxâmin)],where X represents the normalized value for the compound based on the Min (vehicle) and Max (reference compound) inhibition control.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 580.5, ALogP 3.6, HBA 6, HBD 2, PSA 113.01, QED 0.51
Compound (SMILES): O=C1CCc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc2N1
InChIKey: NBSPIYLVJWAETB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.47, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(Cl)c1
InChIKey: MUSCNFZYEUAAPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.93, ALogP 4.69, HBA 8, HBD 0, PSA 77.28, QED 0.39
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)CCc1ccccc1
InChIKey: IZCLJDQWYJTBAN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine receptor expressed in sf9 insect cell membranes co-exprssing GsalphaS incubated for 90 mins [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 402.57, ALogP 2.85, HBA 4, HBD 4, PSA 118.42, QED 0.29
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)c([C@@H](C)c2ccccc2)o1
InChIKey: BRAMSTZRKUJRKS-BPUTZDHNSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to 6His-Thr-BRD3 (1 to 435 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 2.82, HBA 4, HBD 3, PSA 91.57, QED 0.75
Compound (SMILES): CCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C
InChIKey: GHFIKDLBPJBPCZ-HMMYKYKNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 515.7, ALogP 6.1, HBA 6, HBD 1, PSA 56.25, QED 0.16
Compound (SMILES): CN1CCC(Oc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)CC1
InChIKey: IZKSMIBPGSWAMO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at VP16-AR wild-type (unknown origin) transfected in human HepG2 cells cotransfected with ARE-LUC incubated for 48 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 515.56, ALogP 4.51, HBA 6, HBD 0, PSA 72.7, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N2
InChIKey: IYPRSLKNNQSHRB-SNIZTLIQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha4beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1716
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CN1CCN(Cc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: MVVKKFHFADVKMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor (unknown origin)
Measurement: Ki = 572.8 nM (pChEMBL 6.239999771118164)
Descriptors: MW 466.6, ALogP 4.36, HBA 6, HBD 0, PSA 44.98, QED 0.46
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BSYIIOHLKCQPKB-PFJBEOSVSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 917.13, ALogP -0.88, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCc1ccco1
InChIKey: ZIGCJXOUXGMUOW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig right atrium histamine H2 receptor assessed as increase in heart rate incubated for 30 mins in presence of cimetidine
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 336.42, ALogP 1.37, HBA 5, HBD 4, PSA 131.56, QED 0.36
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4cn(C)c5ccccc45)n3)cc2)CC1
InChIKey: NSMGEZSPFGMTPE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 451.53, ALogP 3.92, HBA 7, HBD 1, PSA 90.08, QED 0.51
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIKey: IHPLYTHECYNRBF-PVPMGCCUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (s)-warfarin as substrate preincubated for 30 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.55, ALogP 5, HBA 4, HBD 3, PSA 54.53, QED 0.33
Compound (SMILES): OC1c2ccc(F)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: RUOVJGSFCGUFDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 341.43, ALogP 2.64, HBA 4, HBD 1, PSA 39.6, QED 0.93
Compound (SMILES): Clc1ccc2c(c1)CC(CCN1CCN(c3ccccn3)CC1)C2
InChIKey: HVROSOVHMGPEMN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 341.89, ALogP 3.66, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JBCDYUYFYHWGEC-QKUYTOGTSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [3H]UR-MK299 from human neuropeptide Y Y2 receptor expressed in CHO cells measured after 90 mins by scintillation counting analysis
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 958.14, ALogP -3.29, HBA 12, HBD 18, PSA 438.73, QED 0.04
Compound (SMILES): c1ccc(COc2cccc(-c3nc4sccn4c3-c3ccncn3)c2)cc1
InChIKey: GKFYUJHVBXYBEI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR- T790M mutant (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 384.46, ALogP 5.1, HBA 6, HBD 0, PSA 52.31, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(NCc3ccc(S(=O)(=O)F)cc3)cc2)n1
InChIKey: LMSBIEPRLPVMLY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using fluoresceine-labelled poly-GT peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 640.14, ALogP 5.56, HBA 10, HBD 3, PSA 128.79, QED 0.19
Compound (SMILES): CN(C)c1nccn2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nc12
InChIKey: NCBFUZBLGICAPK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.41, ALogP 4.14, HBA 5, HBD 1, PSA 62.11, QED 0.52
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-ITGKQZKFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-n2cncn2)c1
InChIKey: YBMKGRHRGCAQDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Lanthascreen Kinase Binding Assay for mTOR (G): Binding Assays are based on the binding and displacement of an Alexa Fluor 647-labeled, ATP-competitive kinase inhibitors to the kinase of interest. Invitrogen's Kinase Tracers have been developed to address a wide range of kinase targets and are based on ATP-competitive kinase inhibitors, making them suitable for detection of any compounds that bind to the ATP site or to an allosteric site altering the conformation of the ATP site.In the Lanthascreen kinase binding assay, the donor (Eu3+-anti-GST (glutathione S-transferase) antibody) is excited at 340 nm and will transfer its energy to the acceptor (Alexa Fluor 647-labeled ATP-competitive kinase inhibitor=Tracer-314). The emission from the Tracer-314 (Alexa Fluor 647 inhibitor) can be monitored with a filter centered at 665 nm because it is located between the emission peaks of the donor, which is measured at 615/620 nm. The binding of both, the Tracer-314 and Eu3+-anti-GST antibody, to the kinase results in a high degree of FRET from the Eu3+-donor fluorophore to the Alexa-Fluor 647-acceptor fluorophore on the Tracer-314. Binding of an inhibitor to the kinase competes for binding with the tracer, resulting in a loss of FRET.50 nL of compound dilutions were dispensed onto white 384-well small volume polystyrene plate. Then 5 ul of GST-mTOR and Europium-anti-GST antibody followed by 5 ul of tracer-314 (final assay volume 10 ul) are incubated at RT. The standard reaction buffer for the Lanthascreen kinase binding assay contained 50 mM HEPES pH 7.5, 5 mM MgCl2, 1 mM EGTA, 0.01% Pluronic F-127. Plates are read 60 mins later in a Synergy2 reader using an integration time of 0.2 microseconds and a delay of 0.1 microseconds.To calculate the emission ratio, the signal emitted at 665 nm from the acceptor (Alexa Fluor 647-labeled Tracer-314) is divided by the signal emitted at 620 nm from the donor (Eu3+ anti-GST antibody).Control for the 0% inhibition was given by the solvent vehicle of the compounds (90% DMSO in H2O). Control for the relative 100% inhibition was performed by adding 10 uM in the mix containing GST-mTOR and Europium anti-GST antibody. An additional control for the absolute 0% inhibition is given by Eu3+ anti-GST antibody without GST-mTOR. Standard compounds for the lipid kinase panel profiling were used as a reference and included in all assay plates in the form of 8 dilution points.
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 402.48, ALogP 1.27, HBA 8, HBD 3, PSA 136.02, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2)CC1
InChIKey: YOKHLVWWBFXTHA-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) using HYSPTSPSYSPTSPSYSPTSPSKKKK-O substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.52, ALogP 4.05, HBA 6, HBD 1, PSA 66.29, QED 0.53
Compound (SMILES): Fc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: XBNNPPLRTCDVRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 260.32, ALogP 2.02, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UAOJABQTKZYSHG-AIQXTLEGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 802.72, ALogP 0.39, HBA 7, HBD 10, PSA 263.2, QED 0.03
Compound (SMILES): CCCCNc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: NBIOGGWEVWYBFI-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 504.68, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.43
Compound (SMILES): Cc1cc(-c2nc3c(s2)CCCC3)c2ncn(C)c(=O)c2c1
InChIKey: KJDIBANYLSOXJO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at human PAR2 expressed in Ga15-HEK293 cells assessed as reduction in PAR2 AP 2-furoyl-LIGRLO-NH2-induced cytosolic calcium incubated for 24 hrs by FLIPR - calcium mobilization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.41, ALogP 3.24, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: HXIJRRHSUDWRPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 413.49, ALogP 4.04, HBA 8, HBD 0, PSA 77.28, QED 0.43
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: OUNWKMVWDHVXRC-HRNNMHKYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 517.72, ALogP 6.14, HBA 6, HBD 2, PSA 83.28, QED 0.39
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCN2C4CCC2c2cc(ccc24)-c2cnc1[nH]2)CC3
InChIKey: ZRNGPLNAAMNQKM-NLBIUBODSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 557.78, ALogP 6.25, HBA 5, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): Cn1c(SCCCCCC(=O)Nc2ccccc2N)nnc1-c1ccncc1
InChIKey: ZTUDEIWRPCQIEU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length recombinant C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 insect cells preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 396.52, ALogP 3.75, HBA 7, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: LTOCIZKLCRDDHX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at guinea pig right atrium histamine H2 receptor assessed as increase in heart rate incubated for 30 mins in presence of cimetidine
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 436.59, ALogP 3.41, HBA 4, HBD 4, PSA 118.42, QED 0.25
Compound (SMILES): C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: KXUXIJQYOMQECK-OBNPVOHOSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK13/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488, ALogP 5.27, HBA 6, HBD 3, PSA 98.83, QED 0.32
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ccnc3ccc-2cc13
InChIKey: SVVPWFQAOJGFRQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using Luciferin-H as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.62, ALogP 4.07, HBA 7, HBD 2, PSA 113.52, QED 0.38
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: VFUSOVNUCLAYBM-VMLCMGRWSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of human recombinant CDK13/CyclinK assessed as reduction in substrate phosphorylation using His-c-Myc as substrate preincubated with enzyme for 5 mins followed by substrate addition for 15 mins in presence of [gamma 32P-ATP] by radioactive kinase assay
Measurement: IC50 = 177.6 nM (pChEMBL 6.75)
Descriptors: MW 530.08, ALogP 5.42, HBA 6, HBD 3, PSA 89.18, QED 0.26
Compound (SMILES): O[C@@H](CNCc1ccccc1)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: SXFRVTNEKMZFOT-ACHIHNKUSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as reduction in [3H]GABA uptake incubated for 10 mins
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 464.65, ALogP 5.56, HBA 3, HBD 3, PSA 44.29, QED 0.24
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ZAXQEAJPJNIAPN-KRFMAMIKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 958.64, ALogP 2.78, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: WJFJMZPLMDARIZ-JVACCQEYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 by calcium aequorin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 916.06, ALogP -5.32, HBA 12, HBD 18, PSA 452.72, QED 0.03
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: BOADXZOXJDNMTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 463.6, ALogP 3.98, HBA 5, HBD 0, PSA 60.93, QED 0.5
Compound (SMILES): COc1ccc(C2CC(c3cc(F)cc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: QEXVTTMBUODJLO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: Ki = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: ZCWYMWXQUDCIMC-WFGRIKRVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 assessed as inhibition of glycine-induced current measured at the onset of compound application by patch-clamp assay
Measurement: IC50 = 5721 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1103.4
Compound (SMILES): CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QYYZXEPEVBXNNA-QGZVFWFLSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Agonist activity at human RORA assessed as recruitment of PGC1alpha (130 to 154) coactivator peptide by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.44, ALogP 3.44, HBA 5, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): O=C(CCCOc1ccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc1)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: BEYPVZLSMWIZRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Binding affinity to CDK9 (unknown origin)
Measurement: Kd = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 683.77, ALogP 3.43, HBA 9, HBD 5, PSA 191.69, QED 0.11