lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccco3)on2)cn1
InChIKey: LMTXUPFJHOIWKY-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.36, ALogP 6.03, HBA 6, HBD 1, PSA 86.09, QED 0.35
Compound (SMILES): COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: BJVQXSHZMUFJBQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Selectivity interaction (Enzymatic assay (Eurofins)) EUB0001049a CLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 4.27, HBA 8, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): NCCCCN(C[C@H]1Cc2cccnc2CN1)[C@H]1CCCc2cccnc21
InChIKey: SASWWPISKHTFAO-CTNGQTDRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 mAChR receptor (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 365.53, ALogP 2.61, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): O=C(O)c1cnc(SCc2ccccc2)[nH]c1=O
InChIKey: FZQGMHMSZJMNOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B (D1141 to R1641 residues) expressed in Escherichia coli using H3K27(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 262.29, ALogP 1.76, HBA 4, HBD 2, PSA 83.05, QED 0.65
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KOZVCGWLUOIURC-HSPIWKBPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha4beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1423.61
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
InChIKey: PVNSNCSGKMVGSM-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 (unknown origin) using Ac-peptide-AMC as substrate incubated for 240 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.51, ALogP 4.01, HBA 8, HBD 3, PSA 109.89, QED 0.18
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIKey: XZQSPHYHBYGJPB-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 assessed as dissociation constant by NMR analysis
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.53, ALogP 3.41, HBA 5, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(Ac)-AMC as substrate pre-incubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIKey: CIIVXOPXIKFBCK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 400.39, ALogP 5.18, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: LQSBLCJRMGSWBZ-XVJUZEHKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells assessed as inhibition of E2-induced transactivation by dual luciferase reporter gene assay
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 642.8, ALogP 7.39, HBA 5, HBD 5, PSA 127.34, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KNWLOSLCTAQNSO-AIMNYZPTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: IC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1939.32
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-21 stimulated phosphorylation of STAT3 preincubated for 60 mins followed by IL-21 stimulation for 20 mins by flow cytometry analysis
Measurement: IC50 = 295.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCC(Cl)CC1
InChIKey: VGTCMYGKGIMPKU-LLVKDONJSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A1 (130 to 482 residues) (unknown origin) using [3H]-cAMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 392.89, ALogP 2.26, HBA 6, HBD 2, PSA 95.91, QED 0.78
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C)CC2)c2nc(N)ncc2c1
InChIKey: USBPOYIQCXNWQH-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 stimulated IFN-gamma release incubated for 1 hr followed by IL-2 stimulation by MSD assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCOCC1
InChIKey: IEQLWCFKWYLMAM-SQHAQQRYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 mAChR receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.67, ALogP 3.76, HBA 6, HBD 1, PSA 53.52, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UELLOIOSXYBLCZ-FDCSYSEZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 1824.18
Compound (SMILES): CCc1c(C(=O)Nc2cc(/C=C/C(=O)NO)ccc2OC)[nH]c(C)c1C(C)=O
InChIKey: IMAQUYGNXCKZFP-VQHVLOKHSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human BRD3 domain 2 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 385.42, ALogP 2.87, HBA 5, HBD 4, PSA 120.52, QED 0.25
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1AR (unknown origin)
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2nnc(-c3cnccn3)s2)cn1
InChIKey: WOSRMIQXXBKGFN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.43, ALogP 5.09, HBA 8, HBD 1, PSA 98.48, QED 0.37
Compound (SMILES): Cn1cc(-c2cnc(N)n3nc(-c4ccco4)nc23)ccc1=O
InChIKey: REBSCEKUSAWQBZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human recombinant adenosine A3 receptor transfected in HEK293 cells co-transfected with Galpha15/16 assessed as intracellular calcium change incubated for 10 mins by microplate reader method
Measurement: IC50 = 2023 nM (pChEMBL 5.690000057220459)
Descriptors: MW 308.3, ALogP 1.33, HBA 8, HBD 1, PSA 104.24, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QDYYRHYWJPWOTC-XMXDSBKRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using high doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1926.27
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCCCN(C)C)ncc2c1
InChIKey: XUZGLJHOFPPBEF-KRWDZBQOSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.61, ALogP 4.64, HBA 7, HBD 4, PSA 93.54, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3ccccc3O)c2)cc1
InChIKey: MCVBYWZUEUNVKU-AATRIKPKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 332.36, ALogP 3.74, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H]2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1
InChIKey: OOSFLRHKSBTYIX-BJWYYQGGSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.49, ALogP 3.98, HBA 6, HBD 4, PSA 96.09, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: RCULCPVSLOFQPR-BWMRZITLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using high doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1925.29
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QUZPAHPBEBDURD-BRWVUGGUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HCT-116 cells by TRAP assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 506.5, ALogP -1.04, HBA 12, HBD 3, PSA 201.49, QED 0.33
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CCCCNCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)c1O
InChIKey: ASFIQZWALJTDCY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed as Galphai2 activation preincubated for 5 mins with coelenterazine followed by compound addition and measured after 10 mins by BRET assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 649.28, ALogP 5.65, HBA 6, HBD 3, PSA 94.14, QED 0.17
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCNC)c2nc(N)ncc2c1
InChIKey: XYMDXRUKEZEIRT-UHFFFAOYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.42, ALogP 2.92, HBA 6, HBD 4, PSA 96.09, QED 0.51
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCN(C)C)ncc2c1
InChIKey: WAUZCJHXYOESCD-HNNXBMFYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.55, ALogP 3.86, HBA 7, HBD 4, PSA 93.54, QED 0.36
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1
InChIKey: OOSFLRHKSBTYIX-FVQHAEBGSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.49, ALogP 3.98, HBA 6, HBD 4, PSA 96.09, QED 0.52
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCCCCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: HTAAFDMUMXKSNA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in Flp-In-CHO cell membrane assessed as inhibition of NECA-induced cAMP accumulation in presence of forskolin measured after 40 mins by alpha screen LANCE assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 755.92, ALogP 5.52, HBA 10, HBD 3, PSA 213.78, QED 0.04
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: PDSP Secondary Binding target: CHRM1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 717.05 nM (pChEMBL 6.139999866485596)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: QAXKNGODUAVCKD-UXBASLOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using high doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 1949.35
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCC(O)CC2)cc1
InChIKey: CFXFHVGCTLQYSO-FQEVSTJZSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determine the binding ability of BRD4 compounds to bromodomains of BRD2 and BRD4. 96 well plate based commercial TR-FRET Assay kits (Cayman Chemical, Ann Arbor, Mich.) were used to determine the binding ability of tested BRD4 inhibitors to the BRD4 bromodomains (BD) using the two recombinant BRD4 BDs using time-resolved fluorescence energy transfer (TR-FRET) assays. A series concentrations of BRD4 inhibitors from 0.01 nM to 100 ��M for 24 hours and were added into 96 well test plate and mixed with other reaction components based on the instructions from vendor followed by incubation 1 h at room temperature. The commercially available BRD inhibitor JQ1 was used as the positive control. The plate were read in time-resolved format by exciting the sample at 340 nm and reading emissions at 620 and 670 nm, using a 100 ��s delay and a 500 ��s window at a Tecan M1000 pro reader. A plot of the TR-FRET ratio (670 nm emission/620 nm emission0 versus inhibitor concentration on semi-log axes results in a sigmoidal dose-response curve typical of competitive assays.
Measurement: IC50 = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 526.58, ALogP 3.96, HBA 5, HBD 3, PSA 101.98, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: DZRIVOQHNGLBGP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 479.5, ALogP 3.39, HBA 10, HBD 3, PSA 155.18, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: OWQJOMJUQSWFOD-CIPWDXRLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by PatchXpress assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 3570.31
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@H]3CCN3C)c3ccccc3)s2)cc1OC
InChIKey: NOLWRKJHIOZSLE-HXVHZXKXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membranes incubated for 2 hrs by scintillation counting analysis
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 700.64, ALogP 5.92, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: BJVQXSHZMUFJBQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Selectivity interaction (Enzymatic assay (Eurofins)) EUB0001049a DYRK1B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 4.27, HBA 8, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): NCCCCN(C[C@H]1Cc2cccnc2CN1)[C@H]1CCCc2cccnc21
InChIKey: SASWWPISKHTFAO-CTNGQTDRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]]Astemizole binding assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 365.53, ALogP 2.61, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KOZVCGWLUOIURC-HSPIWKBPSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1423.61
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
InChIKey: PVNSNCSGKMVGSM-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant HDAC10 (unknown origin) using Ac-peptide-AMC as substrate incubated for 240 mins by microplate reader analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 451.51, ALogP 4.01, HBA 8, HBD 3, PSA 109.89, QED 0.18
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(Ac)-AMC as substrate pre-incubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIKey: CIIVXOPXIKFBCK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.39, ALogP 5.18, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KNWLOSLCTAQNSO-AIMNYZPTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using high doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1939.32
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signalling in human PBMC assessed as inhibition of IL-23 stimulated phosphorylation of STAT3 preincubated for 60 mins followed by IL-23 stimulation for 20 mins by flow cytometry analysis
Measurement: IC50 = 299.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCC(Cl)CC1
InChIKey: VGTCMYGKGIMPKU-LLVKDONJSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) using [3H]-cAMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 2.26, HBA 6, HBD 2, PSA 95.91, QED 0.78
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C)CC2)c2nc(N)ncc2c1
InChIKey: USBPOYIQCXNWQH-UHFFFAOYSA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 induced eotaxin production incubated for 20 to 24 hrs by MSD assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCOCC1
InChIKey: IEQLWCFKWYLMAM-SQHAQQRYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of alpha7 nicotinic acetylcholine receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.67, ALogP 3.76, HBA 6, HBD 1, PSA 53.52, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UELLOIOSXYBLCZ-FDCSYSEZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using high doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1824.18
Compound (SMILES): CCc1c(C(=O)Nc2cc(/C=C/C(=O)NO)ccc2OC)[nH]c(C)c1C(C)=O
InChIKey: IMAQUYGNXCKZFP-VQHVLOKHSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to human BRD7 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 385.42, ALogP 2.87, HBA 5, HBD 4, PSA 120.52, QED 0.25
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT1BR (unknown origin)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3ccccc3O)c2)cc1
InChIKey: MCVBYWZUEUNVKU-AATRIKPKSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.74, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 176.64 nM (pChEMBL 6.75)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QUZPAHPBEBDURD-BRWVUGGUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human COLO 205 cells by TRAP assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 506.5, ALogP -1.04, HBA 12, HBD 3, PSA 201.49, QED 0.33
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CCCCNCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)c1O
InChIKey: ASFIQZWALJTDCY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed as arrestin-3 recruitment preincubated for 5 mins with coelenterazine followed by compound addition and measured after 10 mins by BRET assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 649.28, ALogP 5.65, HBA 6, HBD 3, PSA 94.14, QED 0.17
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: PDSP Secondary Binding target: CHRM2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 203.56 nM (pChEMBL 6.690000057220459)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCC(O)CC2)cc1
InChIKey: CFXFHVGCTLQYSO-FQEVSTJZSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determine the binding ability of BRD4 compounds to bromodomains of BRD2 and BRD4. 96 well plate based commercial TR-FRET Assay kits (Cayman Chemical, Ann Arbor, Mich.) were used to determine the binding ability of tested BRD4 inhibitors to the BRD4 bromodomains (BD) using the two recombinant BRD4 BDs using time-resolved fluorescence energy transfer (TR-FRET) assays. A series concentrations of BRD4 inhibitors from 0.01 nM to 100 ��M for 24 hours and were added into 96 well test plate and mixed with other reaction components based on the instructions from vendor followed by incubation 1 h at room temperature. The commercially available BRD inhibitor JQ1 was used as the positive control. The plate were read in time-resolved format by exciting the sample at 340 nm and reading emissions at 620 and 670 nm, using a 100 ��s delay and a 500 ��s window at a Tecan M1000 pro reader. A plot of the TR-FRET ratio (670 nm emission/620 nm emission0 versus inhibitor concentration on semi-log axes results in a sigmoidal dose-response curve typical of competitive assays.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.58, ALogP 3.96, HBA 5, HBD 3, PSA 101.98, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: DZRIVOQHNGLBGP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human adenosine A3 receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.5, ALogP 3.39, HBA 10, HBD 3, PSA 155.18, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: OWQJOMJUQSWFOD-CIPWDXRLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by PatchXpress assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 3570.31
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@H]3CCN3C)c3ccccc3)s2)cc1OC
InChIKey: NOLWRKJHIOZSLE-HXVHZXKXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 700.64, ALogP 5.92, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: BJVQXSHZMUFJBQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Selectivity interaction (Enzymatic assay (Eurofins)) EUB0001049a DYRK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 4.27, HBA 8, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
InChIKey: PVNSNCSGKMVGSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.51, ALogP 4.01, HBA 8, HBD 3, PSA 109.89, QED 0.18
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate pre-incubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK2 signalling in human PBMC assessed as inhibition of IL-27 stimulated phosphorylation of STAT3 preincubated for 60 mins followed by IL-27 stimulation for 20 mins by flow cytometry analysis
Measurement: IC50 = 1124.2 nM (pChEMBL 5.949999809265137)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCC(Cl)CC1
InChIKey: VGTCMYGKGIMPKU-LLVKDONJSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (449 to 770 residues) (unknown origin) using [3H]-cAMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 392.89, ALogP 2.26, HBA 6, HBD 2, PSA 95.91, QED 0.78
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCOCC1
InChIKey: IEQLWCFKWYLMAM-SQHAQQRYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]]Astemizole binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.67, ALogP 3.76, HBA 6, HBD 1, PSA 53.52, QED 0.57
Compound (SMILES): CCc1c(C(=O)Nc2cc(/C=C/C(=O)NO)ccc2OC)[nH]c(C)c1C(C)=O
InChIKey: IMAQUYGNXCKZFP-VQHVLOKHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 assessed as target activity using fluorogenic substrate ZMAL for 90 min by microplate reader at 355nm
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 385.42, ALogP 2.87, HBA 5, HBD 4, PSA 120.52, QED 0.25
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1DR (unknown origin)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3ccccc3O)c2)cc1
InChIKey: MCVBYWZUEUNVKU-AATRIKPKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.74, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: PDSP Secondary Binding target: HTR3A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 661.83 nM (pChEMBL 6.179999828338623)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QUZPAHPBEBDURD-BRWVUGGUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human HT-29 cells by TRAP assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 506.5, ALogP -1.04, HBA 12, HBD 3, PSA 201.49, QED 0.33
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CCCCNCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)c1O
InChIKey: ASFIQZWALJTDCY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 opioid receptor expressed in HEK293T cells assessed as GalphaoA activation preincubated with compound in D-PBS for 3 hrs followed by coelenterazine addition for 5 mins once again compound addition for 10 mins by BRET assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 649.28, ALogP 5.65, HBA 6, HBD 3, PSA 94.14, QED 0.17
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: PDSP Secondary Binding target: DRD1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 4543.6 nM (pChEMBL 5.340000152587891)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: DZRIVOQHNGLBGP-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.5, ALogP 3.39, HBA 10, HBD 3, PSA 155.18, QED 0.31
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@H]3CCN3C)c3ccccc3)s2)cc1OC
InChIKey: NOLWRKJHIOZSLE-HXVHZXKXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 700.64, ALogP 5.92, HBA 10, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: BJVQXSHZMUFJBQ-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Selectivity interaction (Enzymatic assay (Eurofins)) EUB0001049a HIPK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 4.27, HBA 8, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
InChIKey: PVNSNCSGKMVGSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.51, ALogP 4.01, HBA 8, HBD 3, PSA 109.89, QED 0.18
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate pre-incubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCC(Cl)CC1
InChIKey: VGTCMYGKGIMPKU-LLVKDONJSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (588 to 911 residues) (unknown origin) using [3H]-cAMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 2.26, HBA 6, HBD 2, PSA 95.91, QED 0.78
Compound (SMILES): CCc1c(C(=O)Nc2cc(/C=C/C(=O)NO)ccc2OC)[nH]c(C)c1C(C)=O
InChIKey: IMAQUYGNXCKZFP-VQHVLOKHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 assessed as target activity using fluorogenic substrate ZMAL for 90 min by microplate reader at 355nm
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.42, ALogP 2.87, HBA 5, HBD 4, PSA 120.52, QED 0.25
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT1ER (unknown origin)
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3ccccc3O)c2)cc1
InChIKey: MCVBYWZUEUNVKU-AATRIKPKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin)
Measurement: Kd = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 332.36, ALogP 3.74, HBA 4, HBD 3, PSA 82.45, QED 0.5
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: PDSP Secondary Binding target: HTR6 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1.424 nM (pChEMBL 8.850000381469727)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QUZPAHPBEBDURD-BRWVUGGUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW-620 cells by TRAP assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 506.5, ALogP -1.04, HBA 12, HBD 3, PSA 201.49, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 402.9 nM (pChEMBL 6.389999866485596)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52