lovingscience/chembl-v37-raw-activities huggingface dataset:
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Ac-LeuGlyLys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
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)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged matriptase (G596 to V855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
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 inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 763 nM (pChEMBL 6.119999885559082)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorimetry analysis
Measurement: IC50 = 316 nM (pChEMBL 6.5)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human ful length N-terminal GST-tagged HDAC5 expressed in baculovirus expression system using Nepsilon-Trifluoroacetyl L-lysine as substrate by fluorescent microplate reader assay
Measurement: IC50 = 2035 nM (pChEMBL 5.690000057220459)
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 ATP binding domain exon 14 T670I single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspot kinase assay
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
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 C-terminal NanoLuc 86b-tagged IDH1 R132H (unknown origin) expressed in HEK293T cells assessed as increase in thermal stability by measuring Nano-luciferase activity at 56 degC for 3.5 min by CETSA
Measurement: EC50 = 250.22 nM (pChEMBL 6.599999904632568)
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 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 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 506.61, ALogP 4.72, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): COCCN1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1
InChIKey: AJKHEQUQNWCJNL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.54, ALogP 3.08, HBA 7, HBD 1, PSA 79.82, QED 0.54
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). 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): C=CCCn1cc(-c2cc(C#N)cc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: CHEXYSJBKQQXIF-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant His-tagged CECR2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 402.45, ALogP 2.92, HBA 5, HBD 1, PSA 91.12, QED 0.66
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 7428 nM (pChEMBL 5.130000114440918)
Descriptors: MW 563.54
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: JRVSFZKYQCETAH-OAHLLOKOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 2 hrs by AbbVie kinase panel assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 332.4, ALogP 4.25, HBA 3, HBD 1, PSA 51.22, QED 0.76
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as reduction in ERalpha protein expression after 5 hrs in presence of 0.25 uM tamoxifen by formaldehyde-staining based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Affinity Phenotypic Cellular interaction (Cellular mechanistic assay (inhibition of glucose uptake by Hela-MaTu cells)) EUB0000307b SLC2A1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (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): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@@H](C)N4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIKey: DHKNWWNHNHJFPH-LJQANCHMSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 in human HL60 cell extract measured after 2 hrs by kinobeads based pull down assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 563.72, ALogP 3.43, HBA 9, HBD 2, PSA 119.45, QED 0.4
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 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion 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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.48, ALogP 0.89, HBA 6, HBD 2, PSA 127.39, QED 0.78
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(N3CCOCC3)cc2)n1)c1ccc(F)cc1
InChIKey: PSZMYZPRCFMLOG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.5, ALogP 4.17, HBA 7, HBD 1, PSA 67.35, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1Cl
InChIKey: XBNFGYVFBNCYHR-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.84, ALogP 4.86, HBA 6, HBD 1, PSA 115.34, QED 0.36
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), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against rat GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 1 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 279.2 nM (pChEMBL 6.550000190734863)
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 EGFR T790M exon19 deletion double mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 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): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: HFQCMAZSXNBPRQ-LKKGPLLNSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Antagonist activity at NPFF2 receptor (unknown origin) expressed in HEK293A cells assessed as reversal of NPPF induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1165.45
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CCc6ccccc65)CC4)cn3)nccc12
InChIKey: AVFIHINZEZRGBL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) by Alphascreen assay
Measurement: IC50 = 90220 nM (pChEMBL 4.039999961853027)
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 cells expressing wild type p53 assessed as reduction in cell growth inhibition measured after 4 days in presence of 30 uM lenalidomide
Measurement: IC50 = 210.5 nM (pChEMBL 6.679999828338623)
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: Binding affinity to human STING expressed in Escherichia coli by isothermal titration calorimetric method
Measurement: Kd = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccnc(-c3cccnc3)c2)[nH]c2ccccc21
InChIKey: OGMCMDPGFSKWAJ-UHFFFAOYSA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 387.44, ALogP 2.94, HBA 5, HBD 2, PSA 96.16, QED 0.56
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 alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Antagonist activity at mouse PPARalpha
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 619.62, ALogP 7.05, HBA 6, HBD 1, PSA 86.35, QED 0.16
Compound (SMILES): Nc1nc(NCc2ccc(Oc3ccccc3)cc2)nc(-c2c(F)cccc2CO)n1
InChIKey: KKHDNAZPEMYUNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from recombinant human 5HT2B stably expressed in HEK cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting analysis
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 417.44, ALogP 4.16, HBA 7, HBD 3, PSA 106.18, QED 0.41
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 in presence of ATP at Km concentration by ADP-Glo assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 344.8, ALogP 3, HBA 5, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(NCc2ccccc2)c2ccccc2)cc1
InChIKey: CCVHSBIZPZQCRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 402.41, ALogP 3.02, HBA 4, HBD 2, PSA 98.49, QED 0.59
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)c1
InChIKey: NMKFFXKUGSEUSG-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cc(C)cs1)[C@H](CC)C(=O)N2C
InChIKey: RKWOVOVDWBRGQO-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding affinity to human PLK3 (42 to 334 residues) expressed in mammalian expression system by kinome scan-based assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
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 adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to human partial length BAZ2A (M1792 to L1905 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
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: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using Ac-RM(O2)YRpNA as substrate 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
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 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 518.62, ALogP 4.55, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: JIEZXRHKELJUHK-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using fluorogenic HDAC substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.49, ALogP 5.73, HBA 3, HBD 2, PSA 52.57, QED 0.48
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 HIV1 reverse transcriptase K103N 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 = 111 nM (pChEMBL 6.960000038146973)
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 Y188H 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 = 1150 nM (pChEMBL 5.940000057220459)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Ac-LeuGlyLys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
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 suppression of dopamine-induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to 991 residues) expressed in baculovirus infected insect cells using Boc-K(Ac)-AMC as substrate after 90 mins by fluorimetry analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to end residues) expressed in baculovirus expression system using Nepsilon-Trifluoroacetyl L-lysine as substrate by fluorescent microplate reader assay
Measurement: IC50 = 985 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 D816H single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspot kinase assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
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 C-terminal NanoLuc 86b-tagged IDH1 R132H (unknown origin) expressed in HEK293T cells assessed as increase in thermal stability by measuring Nano-luciferase activity at 56 degC for 3.5 min by CETSA
Measurement: EC50 = 18.02 nM (pChEMBL 7.739999771118164)
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: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303 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 = 0.71 nM (pChEMBL 9.149999618530273)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 563.54
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: JRVSFZKYQCETAH-OAHLLOKOSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of PKG1A (unknown origin) incubated for 2 hrs by AbbVie kinase panel assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 332.4, ALogP 4.25, HBA 3, HBD 1, PSA 51.22, QED 0.76
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estradiol-driven PR response by microplate cytometry
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Affinity On-target Cellular interaction (CellTiter-Glo® Luminescent Cell Viability Assay (DLD1 cells; Promega)) EUB0000307b SLC2A1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (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 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine 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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 405.48, ALogP 0.89, HBA 6, HBD 2, PSA 127.39, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1Cl
InChIKey: XBNFGYVFBNCYHR-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 429.84, ALogP 4.86, HBA 6, HBD 1, PSA 115.34, QED 0.36
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 HEK293 cells assessed as reduction in ERK1/2 phosphorylation pre-incubated for 5 mins before LHRH stimulation for 5 mins by chemiluminescence based assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: HFQCMAZSXNBPRQ-LKKGPLLNSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2 receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1165.45
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 0.25 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 = 15 nM (pChEMBL 7.820000171661377)
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 cells expressing wild type p53 assessed as reduction in cell growth inhibition measured after 4 days in presence of 100 uM lenalidomide
Measurement: IC50 = 495.5 nM (pChEMBL 6.300000190734863)
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: Binding affinity to wild type human STING C-terminal domain (139 to 379 residues) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetric method
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccnc(-c3cccnc3)c2)[nH]c2ccccc21
InChIKey: OGMCMDPGFSKWAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Biochemical EGFR Inhibition Assays (5 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 low ATP (final assay concentration 5 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 = 8853 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.44, ALogP 2.94, HBA 5, HBD 2, PSA 96.16, QED 0.56
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 delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Antagonist activity at mouse PPARdelta
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
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 in presence of ATP at concentration of 10XKm by ADP-Glo assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 344.8, ALogP 3, HBA 5, HBD 2, PSA 76.02, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(NCc2ccccc2)c2ccccc2)cc1
InChIKey: CCVHSBIZPZQCRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 402.41, ALogP 3.02, HBA 4, HBD 2, PSA 98.49, QED 0.59
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: Binding affinity to human ALK F1174L mutant (1088 to 1409 residues) expressed in mammalian expression system by kinome scan-based assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
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-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Binding affinity to human partial length BRD1 (E556 to A688 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: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA (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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
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 = 1182 nM (pChEMBL 5.929999828338623)
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: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human HDAC9 using fluorogenic HDAC substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.49, ALogP 5.73, HBA 3, HBD 2, PSA 52.57, QED 0.48