lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)[nH]c2cccc(Oc3cc(Cl)cc(C#N)c3)c21
InChIKey: ZLJGSFPZOYZMEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.74, ALogP 3.67, HBA 4, HBD 1, PSA 70.81, QED 0.8
Compound (SMILES): CC1(C)OC(=O)Nc2cccc(Oc3cc(Cl)cc(C#N)c3)c21
InChIKey: SDQJBFCZZXWMLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.76, ALogP 4.8, HBA 4, HBD 1, PSA 71.35, QED 0.86
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1)Nc1ccc(C(=O)NO)cc1
InChIKey: DARFUQJSJROALF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 506.95, ALogP 4.22, HBA 5, HBD 3, PSA 119.05, QED 0.24
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
InChIKey: GUEMGVWYVLHLBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 436.98, ALogP 2.62, HBA 5, HBD 2, PSA 123.4, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1
InChIKey: KPABJHHKKJIDGX-JOCHJYFZSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) in human HAP1 cells incubated for 6 hrs by Western blot based competitive pull down assay
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 515.62, ALogP 3.85, HBA 5, HBD 4, PSA 122.46, QED 0.34
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3ccc(F)cc32)cc1OCc1cccnc1
InChIKey: MDPKHZAASWAWDT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.21
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: AJADIMFRRRXJAI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 310.4, ALogP 2.15, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: ICJGJSLPQBWFGV-FMDGEEDCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCCCC(=O)NO)cc2)c(O)cc1O
InChIKey: BPYXZYFZLYBSIO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-fusion tagged and N-terminal Streptavidin2-tagged human HDAC8 (1 to 377 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 485.58, ALogP 4.67, HBA 6, HBD 5, PSA 139.2, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(Cn2nnnc2-c2cccs2)cc1
InChIKey: UFUGFWWXDWPEQE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in baculovirus expression system using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 301.33, ALogP 1.57, HBA 7, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)ncn4)s3)cc2)no1
InChIKey: YRQLHEOCJDBHLJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-KIT A loop exon 17 D816V single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspot kinase assay
Measurement: IC50 = 8.56 nM (pChEMBL 8.069999694824219)
Descriptors: MW 519.64, ALogP 4.68, HBA 10, HBD 3, PSA 124.34, QED 0.3
Compound (SMILES): CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: JNGMCUDKLGCROW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in human U87 cells assessed as R-2-hydroxyglutarate production after 48 hrs by LC-MS analysis
Measurement: EC50 = 13.04 nM (pChEMBL 7.880000114440918)
Descriptors: MW 593.58, ALogP 6.97, HBA 6, HBD 1, PSA 67.23, QED 0.26
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C
InChIKey: KGMVZSJAPXYTKH-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 506.61, ALogP 4.72, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc([Se]Cc3ccc(S(N)(=O)=O)cc3)cc1)C2=O
InChIKey: RURXXKAQYWCADT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 563.54
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DAENOLUGFUWJQG-ZAKKQHHBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.47, ALogP 5.02, HBA 3, HBD 2, PSA 69.22, QED 0.54
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: BKLJDIJJOOQUFG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Selectivity interaction (Eurofins-Panlabs radioligand binding assay ) EUB0000307b ADORA3
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): CC(NC(=O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1.Cl
InChIKey: QPQXXOWUWIINLL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 599.03, ALogP 3.56, HBA 7, HBD 1, PSA 100.43, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)O1
InChIKey: KZUPFZKALLNBBV-CALCHBBNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition and measured for 10 to 30 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.61, ALogP 2.42, HBA 7, HBD 1, PSA 85.01, QED 0.66
Compound (SMILES): Cc1cc(C)n(NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)n1
InChIKey: WPFRINFKBVFRCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 405.48, ALogP 0.89, HBA 6, HBD 2, PSA 127.39, QED 0.78
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: JLKXURLUTOXXPN-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in human Chem1 cells assessed as inhibition of LHRH-induced calcium flux by FLIPR assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 739.69, ALogP 5.65, HBA 9, HBD 2, PSA 112.95, QED 0.13
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CNQREVSEDFUJPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 603.15, ALogP 4, HBA 10, HBD 3, PSA 132.03, QED 0.25
Compound (SMILES): Cc1cc(N2CC(C(=O)NN)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: ZXIVZPANALWVLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CCc6ccccc65)CC4)cn3)nccc12
InChIKey: AVFIHINZEZRGBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 0.5 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.52, ALogP 3.03, HBA 6, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): O=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIKey: BANRYGZZIMCKNA-OYGJEQPESA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to cereblon in human RV4:11/IRMI-2 cells harboring p53 hotspot mutation Y236H/R249G assessed as reduction in cell growth inhibition measured after 4 days in presence of 10 uM lenalidomide
Measurement: IC50 = 168.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 774.72, ALogP 6.07, HBA 6, HBD 4, PSA 136.71, QED 0.15
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: RFCBNSCSPXMEBK-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of STING in mouse L929 cells assessed as reduction in cGAMP induce IFNbeta expression measured after 4 hrs by qRT-PCR
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: YIUSVSPYCXFTHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Antagonist activity at mouse PPARgamma
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 619.62, ALogP 7.05, HBA 6, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncc1)c2=O
InChIKey: WHDVHWQDQBHJEN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF4E derived peptide as substrate at concentration of Km/10 in presence of ATP by ADP-Glo assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.8, ALogP 3, HBA 5, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cc(C)cs1)[C@H](CC)C(=O)N2C
InChIKey: RKWOVOVDWBRGQO-XMMPIXPASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK F1174L mutant auto-phosphorylation in human Kelly cells after 3 hrs by MSD assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 534.73, ALogP 5.56, HBA 8, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)ccc2Br)C1
InChIKey: XHAYAQCABOVSNX-YUNKPMOVSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Binding affinity to human partial length BRPF3 (E588 to G701 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 513.41, ALogP 2.14, HBA 5, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: OPNKQHQUGQXDBT-DDFJWNRVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA (unknown origin) incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3651.13
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1CC1CC1
InChIKey: IUYLNMPIDQAYSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 518.62, ALogP 4.55, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3CCC[C@@H]3CCCC[C@H]32)cc1
InChIKey: YGQJVBDEUZWGOV-LAUBAEHRSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorogenic HDAC substrate
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 432.49, ALogP 5.73, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1)Nc1ccc(C(=O)NO)cc1
InChIKey: DARFUQJSJROALF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 506.95, ALogP 4.22, HBA 5, HBD 3, PSA 119.05, QED 0.24
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
InChIKey: GUEMGVWYVLHLBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 436.98, ALogP 2.62, HBA 5, HBD 2, PSA 123.4, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1
InChIKey: KPABJHHKKJIDGX-JOCHJYFZSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Affinity Phenotypic Cellular interaction: (Cell Titer-Gloxc2xae assay (cell viability assay, antiproliferation of Jurkat cells, 72h treatment)) EUB0001635a CDK7
Measurement: EC50 > 80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 515.62, ALogP 3.85, HBA 5, HBD 4, PSA 122.46, QED 0.34
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3ccc(F)cc32)cc1OCc1cccnc1
InChIKey: MDPKHZAASWAWDT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant human C-terminal 10-His-tagged urokinase (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.21
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: AJADIMFRRRXJAI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as suppression of dopamine-induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 310.4, ALogP 2.15, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: ICJGJSLPQBWFGV-FMDGEEDCSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin) assessed as CYP3A4 induction
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCCCC(=O)NO)cc2)c(O)cc1O
InChIKey: BPYXZYFZLYBSIO-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using (Boc-Lys(trifluoroacetyl)-AMC) as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.58, ALogP 4.67, HBA 6, HBD 5, PSA 139.2, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(Cn2nnnc2-c2cccs2)cc1
InChIKey: UFUGFWWXDWPEQE-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC9 (604 to 1066 residues) expressed in baculovirus expression system using Nepsilon-Trifluoroacetyl L-lysine substrate by fluorescent microplate reader assay
Measurement: IC50 = 1439 nM (pChEMBL 5.840000152587891)
Descriptors: MW 301.33, ALogP 1.57, HBA 7, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)ncn4)s3)cc2)no1
InChIKey: YRQLHEOCJDBHLJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-KIT A loop exon 17 D820E single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspot kinase assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 519.64, ALogP 4.68, HBA 10, HBD 3, PSA 124.34, QED 0.3
Compound (SMILES): CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: JNGMCUDKLGCROW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in human U87 cells assessed as R-2-hydroxyglutarate production after 48 hrs by LC-MS analysis
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 593.58, ALogP 6.97, HBA 6, HBD 1, PSA 67.23, QED 0.26
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C
InChIKey: KGMVZSJAPXYTKH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298 residues)/cyclin A2 (1 to 432 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 506.61, ALogP 4.72, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: ZSMPGSBOZTVRAJ-OUTSHDOLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition Assay: The enzymatic activity of FLT3 was determined using the Z-Lyte assay kit from Invitrogen (Invitrogen cat #PV3191). The assay was performed using the recommended manufacturer's instructions with 117.5 uM ATP and 1 nM FLT3 (Invitrogen cat #PV3182). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 73.49, QED 0.45
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc([Se]Cc3ccc(S(N)(=O)=O)cc3)cc1)C2=O
InChIKey: RURXXKAQYWCADT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 563.54
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DAENOLUGFUWJQG-ZAKKQHHBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 443.47, ALogP 5.02, HBA 3, HBD 2, PSA 69.22, QED 0.54
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: BKLJDIJJOOQUFG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000307b HRH2
Measurement: Ki = 8078 nM (pChEMBL 5.090000152587891)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): CC(NC(=O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1.Cl
InChIKey: QPQXXOWUWIINLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 599.03, ALogP 3.56, HBA 7, HBD 1, PSA 100.43, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)O1
InChIKey: KZUPFZKALLNBBV-CALCHBBNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 5 mins followed by NADPH addition and measured for 10 to 30 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.61, ALogP 2.42, HBA 7, HBD 1, PSA 85.01, QED 0.66
Compound (SMILES): Cc1cc(C)n(NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)n1
InChIKey: WPFRINFKBVFRCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 405.48, ALogP 0.89, HBA 6, HBD 2, PSA 127.39, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CNQREVSEDFUJPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 603.15, ALogP 4, HBA 10, HBD 3, PSA 132.03, QED 0.25
Compound (SMILES): Cc1cc(N2CC(C(=O)NN)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: ZXIVZPANALWVLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CCc6ccccc65)CC4)cn3)nccc12
InChIKey: AVFIHINZEZRGBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 1 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.52, ALogP 3.03, HBA 6, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): O=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIKey: BANRYGZZIMCKNA-OYGJEQPESA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to cereblon in human RV4:11/IRMI-2 cells harboring p53 hotspot mutation Y236H/R249G assessed as reduction in cell growth inhibition measured after 4 days in presence of 30 uM lenalidomide
Measurement: IC50 = 400.2 nM (pChEMBL 6.400000095367432)
Descriptors: MW 774.72, ALogP 6.07, HBA 6, HBD 4, PSA 136.71, QED 0.15
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: RFCBNSCSPXMEBK-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 58460 nM (pChEMBL 4.230000019073486)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: YIUSVSPYCXFTHR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta receptor (unknown origin)
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 619.62, ALogP 7.05, HBA 6, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncc1)c2=O
InChIKey: WHDVHWQDQBHJEN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF4E derived peptide as substrate at Km concentration in presence of ATP by ADP-Glo assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 344.8, ALogP 3, HBA 5, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cc(C)cs1)[C@H](CC)C(=O)N2C
InChIKey: RKWOVOVDWBRGQO-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of full-length C-terminal NanoLuc-tagged BRD4 BD1 (unknown origin) expressed in human HEK293 cells after 2 hrs by NanoBRET target engagement assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.73, ALogP 5.56, HBA 8, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)ccc2Br)C1
InChIKey: XHAYAQCABOVSNX-YUNKPMOVSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to human partial length CECR2 (P423 to D543 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 513.41, ALogP 2.14, HBA 5, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CN2c3cc(C(F)(F)F)ccc3CCC[C@@H]3CCCC[C@H]32)cc1
InChIKey: YGQJVBDEUZWGOV-LAUBAEHRSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human HDAC11 using fluorogenic HDAC substrate
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 432.49, ALogP 5.73, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1)Nc1ccc(C(=O)NO)cc1
InChIKey: DARFUQJSJROALF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.95, ALogP 4.22, HBA 5, HBD 3, PSA 119.05, QED 0.24
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
InChIKey: GUEMGVWYVLHLBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 436.98, ALogP 2.62, HBA 5, HBD 2, PSA 123.4, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1
InChIKey: KPABJHHKKJIDGX-JOCHJYFZSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Affinity On-target Cellular interaction: (Radioactive in vitro kinase assays (from cellular wild-type CDK7 immunoprecipitated in HeLa cells)) EUB0001635a CDK7
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 515.62, ALogP 3.85, HBA 5, HBD 4, PSA 122.46, QED 0.34
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3ccc(F)cc32)cc1OCc1cccnc1
InChIKey: MDPKHZAASWAWDT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant human C-terminal 10-His-tagged factor Xa (L24 to K488 residues) expressed in baculovirus infected Sf21 insect cells using Mca-RPKPVE-Nval-WRK(Dnp)-NH2 as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 391.21
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: AJADIMFRRRXJAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: EC50 = 26175 nM (pChEMBL 4.579999923706055)
Descriptors: MW 310.4, ALogP 2.15, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCCCC(=O)NO)cc2)c(O)cc1O
InChIKey: BPYXZYFZLYBSIO-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using fluorescent-labelled p53 residues 379 to 382 (RHKKAc) peptide as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.58, ALogP 4.67, HBA 6, HBD 5, PSA 139.2, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(Cn2nnnc2-c2cccs2)cc1
InChIKey: UFUGFWWXDWPEQE-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human N-terminal FLAG-tagged HDAC10 (1 to 613 residues) expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 1695 nM (pChEMBL 5.769999980926514)
Descriptors: MW 301.33, ALogP 1.57, HBA 7, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)ncn4)s3)cc2)no1
InChIKey: YRQLHEOCJDBHLJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-KIT A loop exon 17 D820Y single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspot kinase assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 519.64, ALogP 4.68, HBA 10, HBD 3, PSA 124.34, QED 0.3
Compound (SMILES): CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: JNGMCUDKLGCROW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-KG after 105 mins by NADPH depletion assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 593.58, ALogP 6.97, HBA 6, HBD 1, PSA 67.23, QED 0.26
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C
InChIKey: KGMVZSJAPXYTKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E1 (unknown origin)
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 506.61, ALogP 4.72, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): CC1CCCC2(C1)NC(=O)N(CC(=O)Nc1ccc([Se]Cc3ccc(S(N)(=O)=O)cc3)cc1)C2=O
InChIKey: RURXXKAQYWCADT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 563.54
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DAENOLUGFUWJQG-ZAKKQHHBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by plate based planar patch clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.47, ALogP 5.02, HBA 3, HBD 2, PSA 69.22, QED 0.54
Compound (SMILES): Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIKey: BKLJDIJJOOQUFG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Selectivity interaction (Eurofins-Panlabs radioligand binding assay ) EUB0000307b PTGER4
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 496.42, ALogP 4.17, HBA 6, HBD 2, PSA 126.69, QED 0.4
Compound (SMILES): CC(NC(=O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1.Cl
InChIKey: QPQXXOWUWIINLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 599.03, ALogP 3.56, HBA 7, HBD 1, PSA 100.43, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)C[C@H](C)O1
InChIKey: KZUPFZKALLNBBV-CALCHBBNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate preincubated for 5 mins followed by NADPH addition and measured for 10 to 30 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.61, ALogP 2.42, HBA 7, HBD 1, PSA 85.01, QED 0.66
Compound (SMILES): Cc1cc(C)n(NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)n1
InChIKey: WPFRINFKBVFRCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 405.48, ALogP 0.89, HBA 6, HBD 2, PSA 127.39, QED 0.78
Compound (SMILES): Cc1cc(N2CC(C(=O)NN)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: ZXIVZPANALWVLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 residues) catalytic domain expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CCc6ccccc65)CC4)cn3)nccc12
InChIKey: AVFIHINZEZRGBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of full length human KDM4A A482E mutant assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2 uM 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 426.52, ALogP 3.03, HBA 6, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): O=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
InChIKey: BANRYGZZIMCKNA-OYGJEQPESA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to cereblon in human RV4:11/IRMI-2 cells harboring p53 hotspot mutation Y236H/R249G assessed as reduction in cell growth inhibition measured after 4 days in presence of 100 uM lenalidomide
Measurement: IC50 = 981.8 nM (pChEMBL 6.010000228881836)
Descriptors: MW 774.72, ALogP 6.07, HBA 6, HBD 4, PSA 136.71, QED 0.15
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: RFCBNSCSPXMEBK-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: YIUSVSPYCXFTHR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin)
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 619.62, ALogP 7.05, HBA 6, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncc1)c2=O
InChIKey: WHDVHWQDQBHJEN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Competitive inhibition of recombinant GST-tagged MNK1 (unknown origin) using eIF4E derived peptide as substrate at concentration of 10XKm in presence of ATP by ADP-Glo assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 344.8, ALogP 3, HBA 5, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cc(C)cs1)[C@H](CC)C(=O)N2C
InChIKey: RKWOVOVDWBRGQO-XMMPIXPASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of full-length C-terminal NanoLuc-tagged ALK (unknown origin) expressed in human HEK293 cells after 2 hrs by NanoBRET target engagement assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 534.73, ALogP 5.56, HBA 8, HBD 1, PSA 73.83, QED 0.41
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)ccc2Br)C1
InChIKey: XHAYAQCABOVSNX-YUNKPMOVSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Binding affinity to human partial length GCN5L2 (E726 to K837 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 513.41, ALogP 2.14, HBA 5, HBD 2, PSA 115.89, QED 0.57
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1)Nc1ccc(C(=O)NO)cc1
InChIKey: DARFUQJSJROALF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 506.95, ALogP 4.22, HBA 5, HBD 3, PSA 119.05, QED 0.24
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
InChIKey: GUEMGVWYVLHLBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.98, ALogP 2.62, HBA 5, HBD 2, PSA 123.4, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1
InChIKey: KPABJHHKKJIDGX-JOCHJYFZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Affinity Biochemical interaction: (Adapta Eu kinase assay (for CDK7/CycH/MNAT1 using ATP = Km)) EUB0001635a CDK7
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 515.62, ALogP 3.85, HBA 5, HBD 4, PSA 122.46, QED 0.34
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3ccc(F)cc32)cc1OCc1cccnc1
InChIKey: MDPKHZAASWAWDT-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins using 1 x 10'10M enzyme by FLINT assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.21
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccccn3)CC2)c1
InChIKey: AJADIMFRRRXJAI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: IC50 = 16010 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.4, ALogP 2.15, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCCCC(=O)NO)cc2)c(O)cc1O
InChIKey: BPYXZYFZLYBSIO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant N-terminal Streptavidin2-tagged HDAC11 (1 to 347 residues) expressed in baculovirus infected insect cells using Boc-Lys(TFA)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 485.58, ALogP 4.67, HBA 6, HBD 5, PSA 139.2, QED 0.17
Compound (SMILES): O=C(NO)c1ccc(Cn2nnnc2-c2cccs2)cc1
InChIKey: UFUGFWWXDWPEQE-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human N-terminal His-tagged HDAC11 expressed in baculovirus expression system using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 301.33, ALogP 1.57, HBA 7, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)ncn4)s3)cc2)no1
InChIKey: YRQLHEOCJDBHLJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-KIT A loop exon 17 Y823D single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspot kinase assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 519.64, ALogP 4.68, HBA 10, HBD 3, PSA 124.34, QED 0.3
Compound (SMILES): CCc1ccc(Cl)cc1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: JNGMCUDKLGCROW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) using alpha-KG after 105 mins by NADPH depletion assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 593.58, ALogP 6.97, HBA 6, HBD 1, PSA 67.23, QED 0.26
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C
InChIKey: KGMVZSJAPXYTKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 506.61, ALogP 4.72, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DAENOLUGFUWJQG-ZAKKQHHBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.47, ALogP 5.02, HBA 3, HBD 2, PSA 69.22, QED 0.54