lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)nc(NCCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: FZRJIKQGMGQNFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 439.4, ALogP 3.14, HBA 8, HBD 3, PSA 109.22, QED 0.51
Compound (SMILES): c1ccc2c(-c3cnc4n[se]nc4c3)c[nH]c2c1
InChIKey: IOVBTKAYZUMLGK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in mouse P815B cells using L-tryptophan as substrate incubated for 24 hrs by UPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.19
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1cccc(Cl)c1N3
InChIKey: IORKAYFARHABIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 126.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 431.88, ALogP 3.84, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): Cl.Fc1ncccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: PITOHRLWVQMZNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 301.75, ALogP 3.59, HBA 2, HBD 2, PSA 40.71, QED 0.67
Compound (SMILES): CC1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2c1CN(S(=O)(=O)C(C)C)C2
InChIKey: DLXAYOXMPQUZEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of human PI3K-C2alpha (299 to ens residues) using phosphatidylinositol-4, 5-bisphosphate as substrate incubated for 40 mins by HTRF assay
Measurement: IC50 = 2716 nM (pChEMBL 5.570000171661377)
Descriptors: MW 441.56, ALogP 2.9, HBA 6, HBD 1, PSA 91.42, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: PFEKGSUYFURXSR-MPAYVIJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as increase in beta arrestin-2 recruitment incubated for 1 hr by chemiluminescence based pathHunter assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3251.66
Compound (SMILES): Cc1cccc2c1OC[C@H]2C[C@H](NC(=O)Cc1ccccc1)B(O)O
InChIKey: VHVPODHDCQQIQT-WBVHZDCISA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.2
Compound (SMILES): C=CC(=O)Nc1cc(N2CCC(N3CCOCC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: NSQXUXMIWSHGRV-LJQANCHMSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 V550L mutant in mouse BaF3 cells
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 654.57, ALogP 6.71, HBA 8, HBD 3, PSA 107.64, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: YKTXZBJZADGNSE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 incubated for 45 mins by microplate reader assay
Measurement: IC50 = 2199 nM (pChEMBL 5.659999847412109)
Descriptors: MW 356.38, ALogP 0.94, HBA 5, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: ZVUPNIJJKZOKIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 32.63 nM (pChEMBL 7.489999771118164)
Descriptors: MW 382.62
Compound (SMILES): COc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)ccn1
InChIKey: KAGSPINYGPNPCN-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 349.48, ALogP 4.83, HBA 3, HBD 2, PSA 49.94, QED 0.71
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(S(=O)(=O)C3CCC3)c2C1=O
InChIKey: JCVPRCJMVAWOBT-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 534.64, ALogP 2.95, HBA 8, HBD 2, PSA 139.76, QED 0.47
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cc(Cl)ccc1O
InChIKey: JCSAFXVIHCZREE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 314.77, ALogP 3.47, HBA 3, HBD 4, PSA 68.28, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: IWZBRDQHSFANGJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 8877 nM (pChEMBL 5.050000190734863)
Descriptors: MW 495.59, ALogP 3.46, HBA 8, HBD 2, PSA 95.39, QED 0.38
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(F)(F)c2cnc(-c3ccc(C(C(=O)NO)c4ccccc4F)cc3)nc2)C(C)(C)C)cc1
InChIKey: CUCLIKLMKDOFAE-PELIQRIMSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 962.06, ALogP 5.3, HBA 13, HBD 5, PSA 214.43, QED 0.04
Compound (SMILES): CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: UXIAMCZUNQBRTJ-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 304.37, ALogP 2.73, HBA 5, HBD 0, PSA 51.13, QED 0.81
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cc1
InChIKey: XIFXGXPXGJFERZ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Q patch-clamp method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 516.55, ALogP 4.32, HBA 8, HBD 0, PSA 76.38, QED 0.39
Compound (SMILES): COc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccc(C(=O)Nc4ccccc4N)cc3)C2)N2CCN=C12
InChIKey: JRYSTMMUZUGAAW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.64, ALogP 3.7, HBA 7, HBD 2, PSA 103.5, QED 0.45
Compound (SMILES): O=C1NC(c2cccc(Nc3ccc(F)c(F)c3)n2)(c2cccc(Oc3ccccc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: VFTRNEGLUGPGEU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 629.09, ALogP 8.27, HBA 7, HBD 3, PSA 96.37, QED 0.16
Compound (SMILES): Nc1nc(NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: XFPTZPCTBFZTJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 554.53, ALogP 4.91, HBA 8, HBD 4, PSA 111.02, QED 0.19
Compound (SMILES): O=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1
InChIKey: VPTBPTRJTATCBB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 549.62, ALogP 6.54, HBA 7, HBD 0, PSA 98.15, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3ccccc3)nc(Nc3ccccc3)n2)cc1
InChIKey: RDUYQDJCABRZBE-BUVRLJJBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.91 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.52, ALogP 3.45, HBA 9, HBD 4, PSA 147.28, QED 0.23
Compound (SMILES): Nc1nnc(-c2ccccc2)cc1-c1ccccc1
InChIKey: GKXZFBBRPQIVHB-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to human SMARCA2 (S1337 to Q1486 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 247.3, ALogP 3.39, HBA 3, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): CN(c1ccc2[nH]nc(-c3ccncc3)c2c1)c1ccc(C#N)cc1C#N
InChIKey: ONJKRTJRHHBFLC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.39, ALogP 4.14, HBA 5, HBD 1, PSA 92.39, QED 0.6
Compound (SMILES): Cc1cc(C#N)ccc1Oc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: RAFDSRLQUAJBGW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 326.36, ALogP 4.6, HBA 4, HBD 1, PSA 74.59, QED 0.6
Compound (SMILES): CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2)cc1C(F)F
InChIKey: QHPJIUARPKBLQQ-SFHVURJKSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of BIKE (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 369.84, ALogP 4.88, HBA 4, HBD 1, PSA 61.03, QED 0.71
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCCO2
InChIKey: DYHKEGKDOOZETF-UVTDQMKNSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 321.34, ALogP 2.4, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(Cl)cn2)C[C@@H]1C
InChIKey: ARPOIMNRYOLMEZ-ZUZCIYMTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.83, ALogP 3.13, HBA 4, HBD 2, PSA 88.32, QED 0.88
Compound (SMILES): CC[C@]1(F)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5C[C@H](CS(C)(=O)=O)[C@H]5C)c4cn3)n2)CC[C@H]1O
InChIKey: AEYPTUROGFRRAO-OSHKRJKKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A-431 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 570.74, ALogP 4.45, HBA 9, HBD 2, PSA 111.55, QED 0.41
Compound (SMILES): N#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIKey: WHEOROSMGIWJSB-DEOSSOPVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.55, ALogP 4.82, HBA 6, HBD 2, PSA 89.86, QED 0.46
Compound (SMILES): O=S(=O)(C1CCCCC1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: QGUPEQLFTNNQQK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.62, ALogP 3.16, HBA 4, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): O=C(NC(=S)Nc1cccc2cccnc12)C12CC3CC(CC(C3)C1)C2
InChIKey: BBBBWEPMETWDGH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Negative allosteric modulation activity at human P2X7 receptor expressed in human 1321N1 cells assessed as reduction in ethidium bromide dye uptake preincubated for 15 mins followed by BzATP addition and measured after 30 mins by Ethidium bromide dye based fluorescence plate reader analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.5, ALogP 4.26, HBA 3, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): Cc1nc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: CHUDIJJINHPGKN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 545.54, ALogP 6.02, HBA 8, HBD 2, PSA 87.38, QED 0.38
Compound (SMILES): Nc1nc(NCCc2c[nH]c3ccccc23)nc(N2CCN(c3ccccc3)CC2)n1
InChIKey: ZVDYCLIYIAFRGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.52, ALogP 2.92, HBA 7, HBD 3, PSA 98.99, QED 0.45
Compound (SMILES): NCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C3CCCC3)c2n1
InChIKey: JXVLTDGQDFESCZ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of GST-tagged human CDK12/Cyclin K expressed in Sf9 cells using RBER-IRStide peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.6, ALogP 4.74, HBA 7, HBD 3, PSA 105.4, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIKey: HAXNHVLKQBGHQG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of GST-tagged human KDM2A (562 to 618 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 259.31, ALogP 1.82, HBA 2, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): COc1cccc(/C=N/Nc2nc3ccccc3[nH]c2=O)c1
InChIKey: RSHXPFXZJNUHBB-LICLKQGHSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human PLA2G5
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 294.31, ALogP 2.38, HBA 5, HBD 2, PSA 79.37, QED 0.57
Compound (SMILES): CC(CCCc1ccccc1)CNC(=O)/N=C(\N)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JEOPVCICUSQEFS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 428.61, ALogP 3.1, HBA 4, HBD 4, PSA 118.42, QED 0.38
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3CCc1ccccc1
InChIKey: DMHIMCIOGMDYCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 310.83, ALogP 4.64, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): CCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: QASVOZNRTMBUBO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using (Abz-SRGK(thio-TFA)FFRR-NH2) as substrate preincubated for 5 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 325.41, ALogP 2.63, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): O=C(Cc1ccncc1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: YEMGFVJIIPTKRB-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 324.15
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: KQOLCZKNOHSFNL-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC7 (501 to 952 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 38670 nM (pChEMBL 4.409999847412109)
Descriptors: MW 532.62, ALogP 5.09, HBA 9, HBD 3, PSA 124.8, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1
InChIKey: BRSQMCVHVVJGGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 554.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 475.53, ALogP 3.25, HBA 6, HBD 2, PSA 120.61, QED 0.44
Compound (SMILES): Cc1cccc(-c2cc(C#N)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)c1
InChIKey: MCXDFOKNYPFMIS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 481.43, ALogP 3.98, HBA 7, HBD 1, PSA 105.7, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: QFXFIWVYLQMKII-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.45, ALogP 6.11, HBA 7, HBD 3, PSA 104.4, QED 0.23
Compound (SMILES): CNS(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OTEFYBXDEPQQEM-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 509.59, ALogP 1.53, HBA 8, HBD 3, PSA 151.79, QED 0.44
Compound (SMILES): O=C1CC(C23CC4CC(CC(C4)C2)C3)=NN1c1ccc(Cl)cc1Cl
InChIKey: XSJQXGATKBPUBO-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by Isothermal Titration Calorimetry (ITC) assay
Measurement: Kd = 177 nM (pChEMBL 6.75)
Descriptors: MW 363.29, ALogP 5.3, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): COc1cc(OCc2ccccc2F)ccc1C(N)=O
InChIKey: FNSSWNYHHMOXCR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.28, ALogP 2.51, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)cc1
InChIKey: VDMJKJTZNVTNEL-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 297.16
Compound (SMILES): O=P([O-])(OC1=Cc2ccccc2Sc2ccccc21)OC1=Cc2ccccc2Sc2ccccc21.[Na+]
InChIKey: YHPSLTOOUSTOBR-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIM5
Assay: Antagonist activity at mouse GPR84 expressed in HEK293 cells assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 514.56, ALogP 8.45, HBA 5, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): CC[C@@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@H](C)O
InChIKey: DLPIYBKBHMZCJI-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.53, ALogP 3.6, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): Cc1ccc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cn1
InChIKey: HOUPVYQTKKURFZ-HXUWFJFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G623R mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 391.43, ALogP 4.72, HBA 5, HBD 0, PSA 46.32, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: USZIYHBAIMRHPX-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.93, HBA 4, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): O=C1OC(c2ccccc2)(c2cccs2)CC(O)=C1Sc1ccccc1Cl
InChIKey: GOYWYHUHIBRQJS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.94, ALogP 6.15, HBA 5, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): C[C@H]1N=C(c2ccccc2)c2cc(Br)ccc2NC1=O
InChIKey: GAONFNHSQRTFJA-SNVBAGLBSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 329.2, ALogP 3.63, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2nonc2c1
InChIKey: HJFIHLVMXKWFPC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 180000 nM (pChEMBL 3.75)
Descriptors: MW 253.26, ALogP 2.15, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccccc3)NC2=O)ccc1O
InChIKey: UUXDJIVNVOOKFQ-LCYFTJDESA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 309.32, ALogP 2.34, HBA 5, HBD 3, PSA 82.95, QED 0.76
Compound (SMILES): FC(F)(F)c1cccc(COC2CCN(Cc3ncc4ccccn34)CC2)c1
InChIKey: RVPIRBSAJDVEMX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from D4 receptor in HEK293 cell membrane
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.42, ALogP 4.53, HBA 4, HBD 0, PSA 29.77, QED 0.64
Compound (SMILES): CC(C)N(Cc1ccc(C(=O)NO)cn1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: ROQOAJYHTWWMSE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.37, ALogP 2.36, HBA 5, HBD 2, PSA 99.6, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3c[nH]cn3)c2c1
InChIKey: AOCQTKJNMPPTJU-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)O)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: LWGDXGIKDSEBGF-JDGBCZCZSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Antagonist activity at N-terminal His-tagged cIAP2-BIR3 domain (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 615.71, ALogP 0.56, HBA 8, HBD 5, PSA 183.24, QED 0.23
Compound (SMILES): CC(C)c1cnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: LUEQIDIGIGWGLR-YNSGVOSJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A-431 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 9965 nM (pChEMBL 5)
Descriptors: MW 465.58, ALogP 4.18, HBA 8, HBD 2, PSA 90.3, QED 0.58
Compound (SMILES): Cn1cc(-c2cc(C(=O)/N=c3\[nH]c4ccccc4n3[C@H]3CC[C@H](O)CC3)ccn2)cn1
InChIKey: VSADFXZBXNTHOQ-IYARVYRRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in assay buffer (50 mM HEPES pH 7.3, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween 20, 2 mM DTT) are dispensed into columns 1-23, than 5 μL of ATP and ULight-poly-GT substrate (PerkinElmer; TRF0100-M) mix in assay buffer is added to all wells (final assay concentration of the ULight-poly-GT substrate 200 nM). Each of the different EGFR enzyme form assays is available at high ATP levels (final assay concentration 100 μM). After 90 minutes incubation at room temperature 5 μL EDTA (final assay concentration 50 mM) and LANCE Eu-anti-P-Tyr (PT66) antibody (PerkinElmer, AD0069) (final assay concentration 6 nM) mix are added to stop the reaction and start the binding of the antibody. After additional 60 minutes incubation at room temperature the signal is measured in a PerkinElmer Envision HTS Multilabel Reader using the TR-FRET LANCE Ultra specs of PerkinElmer (used wavelengths: excitation 320 nm, emission 1 665 nm, emission 2 615 nm). Each plate contains 16 wells of a negative control (diluted DMSO instead of test compound; w EGFR enzyme form; column 23) and 16 wells of a positive control (diluted DMSO instead of test compound; w/o EGFR enzyme form; column 24). Negative and positive control values are used for normalization and IC50 values are calculated and analysed using a 4 parametric logistic model.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.49, ALogP 2.98, HBA 6, HBD 2, PSA 101.09, QED 0.54
Compound (SMILES): Fc1ccc(OCC(F)(F)F)c([C@H]2CCCN2c2ccn3ncc(-c4cn[nH]c4)c3n2)c1
InChIKey: LZCHNGQQCCVPJH-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G623R mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 446.41, ALogP 4.54, HBA 6, HBD 1, PSA 71.34, QED 0.46
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccccc32)cc1
InChIKey: ZVHTWRPQYTXGOD-QFIPXVFZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 transfected in human HL-60 cells assessed as inhibition of fMLF-induced intracellular calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 428.47, ALogP 4.02, HBA 3, HBD 2, PSA 85.23, QED 0.64
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: WYLCQKJYTVNVCY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.46, ALogP 3.67, HBA 7, HBD 2, PSA 111.03, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\C4=COc5ccccc5O4)C(=O)N3)cc2)CC1
InChIKey: UJFIKRCFDAMOMY-RGEXLXHISA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 417.47, ALogP 2.53, HBA 7, HBD 2, PSA 78.43, QED 0.75
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: VINBNLJQGNXIFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to human BChE assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 433.53, ALogP 4.85, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): Nc1ncc(-c2cnn(CC3CCCNC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: JDYMCSKANXEKMK-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 in human HeLa cells assessed as inhibition of SMAD1 phosphorylation
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.55, ALogP 2.86, HBA 6, HBD 2, PSA 89.07, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccc(Br)cc3)cc3c1[C@H](C2)N(C)CC3
InChIKey: RWKDELNCCMATRB-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) incubated for 60 mins followed by 10 mins incubation in dark at room temperature by FLIPR method
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 510.43, ALogP 5.81, HBA 5, HBD 0, PSA 40.16, QED 0.42
Compound (SMILES): Nc1sc(-c2ccc(C(=O)NCCc3ccc(CCNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)cc3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: HBTYNJANUCODBD-LJJXTENRSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B receptor expressed in Flp-In-CHO cells assessed as cAMP accumulation incubated for 10 mins in presence of forskolin by LANCE cAMP assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 863.92, ALogP 6.29, HBA 13, HBD 6, PSA 197.74, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNCCC(=O)c2ccc3ccccc3c2)cc1
InChIKey: XBXWXSOYJFFYSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 397.46, ALogP 1.99, HBA 5, HBD 3, PSA 118.36, QED 0.32
Compound (SMILES): C=C1C[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N(c2ncnc(N)c2C#N)C1
InChIKey: QQXUEEWYLMXZLY-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 455.91, ALogP 3.79, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
InChIKey: KNBYFXZNSOENGW-LKFCYVNXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.82, ALogP 2.53, HBA 5, HBD 2, PSA 101.21, QED 0.88
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Cl)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: SVYCGAZFWIFVEN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 481.84, ALogP 5.83, HBA 6, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): COc1ccc([SeH])cc1
InChIKey: UHDBBZWYJXGYNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human CA7 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 187.1
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(OC(F)(F)F)cc3)C[C@@H]21
InChIKey: RBWMYPKAPIYTJQ-VMBFOHBNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLp using fluorogenic substrate by microplate reader
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 511.5, ALogP 1.66, HBA 6, HBD 2, PSA 114.04, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1n[nH]c2ccc(OC(C)c3c(Cl)cccc3Cl)cc12
InChIKey: AFENROLNCSCKJF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.36, ALogP 6.88, HBA 4, HBD 3, PSA 79.04, QED 0.26
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIKey: VYIXDWVMGJFRGR-GIDUJCDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 180 mins followed by substrate addition
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 305.31, ALogP 1.52, HBA 5, HBD 4, PSA 121.08, QED 0.38
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(Cl)c3OC)ncc2Cl)c2ccccc21
InChIKey: MXPPGVGOZAUEJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 658.66, ALogP 5.57, HBA 10, HBD 1, PSA 95.83, QED 0.26
Compound (SMILES): Nc1ccc(-c2c(C(=O)c3ccc(OCCNS(=O)(=O)O)cc3)c3ccc(O)cc3oc2=O)cc1
InChIKey: PATAFNKRVMWVGP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 496.5, ALogP 2.75, HBA 8, HBD 4, PSA 169.16, QED 0.09
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4OC)nc4ccc(OC)cc34)ccc21
InChIKey: SZJMHEQYISDBQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.61, ALogP 4.79, HBA 7, HBD 2, PSA 125.54, QED 0.31
Compound (SMILES): Fc1ccccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: PYPBLFWWKTTZTR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.45, ALogP 4.16, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)CC(F)(F)F)CC4)n2n1)C1CC1
InChIKey: IZUPGSOTNUPIIH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 463.5, ALogP 4.3, HBA 5, HBD 1, PSA 79.6, QED 0.73
Compound (SMILES): Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@H](N4CCN5C(=O)CC[C@H]5C4)C3)[nH]c12
InChIKey: UYSOGWLYOSWGNI-IKGGRYGDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 412.51, ALogP 2.96, HBA 3, HBD 2, PSA 68.44, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1.Cl
InChIKey: WTXAWYQFJIVQKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 342.83, ALogP 4.07, HBA 3, HBD 2, PSA 46.28, QED 0.75
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)N(C)CCNC(=O)CCCCO4)cc(C(F)(F)F)c2)cn1
InChIKey: BGQOUQWQPRPBKN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) by HTRF assay
Measurement: IC50 = 493.7 nM (pChEMBL 6.309999942779541)
Descriptors: MW 670.7, ALogP 5.32, HBA 9, HBD 2, PSA 118.68, QED 0.25
Compound (SMILES): Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-terminal GST-tagged NCoR2 (unknown origin) assessed as equilibrium inhibition constant (Ki,1) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured every 30 sec for 60 mins by fluorescence based assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): COc1cc2ncnc3c2cc1OCCCCCCOc1ccc(Cl)cc1N3
InChIKey: HGPDRJPVYNVHBQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.88, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.59
Compound (SMILES): Ic1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCCC4)nc23)cc1
InChIKey: UGZASRPZTFYHQC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of human TPSO receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 468.34, ALogP 6.51, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): CCCCN(CCCC)c1ccc2cc(/C=C/c3c[n+](C)cc4ccccc34)ccc2c1.[I-]
InChIKey: XCNOOROLGCVDKV-GVYCEHEKSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) oligomer
Measurement: Kd = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 423.62, ALogP 7.39, HBA 1, HBD 0, PSA 7.12, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2C(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIKey: NBUHUJNHILRCAK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT2 receptor stably expressing in human HEK293 cell membranes in presence of light-activated compounds by radioligand based competition binding assay
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 471.47, ALogP 3.44, HBA 9, HBD 1, PSA 131.16, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)CC1
InChIKey: FZPJYIIJUFGDEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 HTRF Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilized full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Carna Product Number 04-165). Assays were conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) was incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/mL BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions were stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals were read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.52, ALogP 1.63, HBA 6, HBD 1, PSA 95.5, QED 0.82
Compound (SMILES): Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c21
InChIKey: NITRYQLITNTCTJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from NLuc human A1 receptor expressed in HEK293 cells assessed as inhibition constant by NanoBRET binding assay
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)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: DZOXHHUQYQUKJB-KHKKPXNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 2055.4
Compound (SMILES): COc1ccccc1[SeH]
InChIKey: WPFQUBYKYUXKNR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human CA7 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 187.1