lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4cc(-c5cccnc5)ccn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: GLAUUZXTXGLWHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full-length N-terminal His-tagged human c-Abl kinase (2 to 1130 residues) expressed in baculovirus expression system using Tk-substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 99.6 nM (pChEMBL 7)
Descriptors: MW 528.54, ALogP 6.96, HBA 6, HBD 2, PSA 84.73, QED 0.25
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: CPIPCXRMIZHILV-OBTOJNNPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1535.61
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOCC4)ncnc3c2)cc1OC
InChIKey: UASZZKXYGRZHPF-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to GAK (unknown origin) by KINOMEscan analysis
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 351.41, ALogP 3.15, HBA 6, HBD 0, PSA 56.71, QED 0.72
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(CCCOC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: ABVUWMLYQDAOLU-PXXPDPNMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 831.96, ALogP 7.77, HBA 14, HBD 0, PSA 150.66, QED 0.02
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KPZJISYOUJGNBU-INDKGIEWSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 2161.59
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C3CCCC3)c3ccc(C=O)nc23)ncc1C#N
InChIKey: LGSWIRKFXBPUEY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.48, ALogP 3.54, HBA 8, HBD 2, PSA 121.93, QED 0.41
Compound (SMILES): COC(=O)c1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cc1
InChIKey: LSEULQZYFDHQTC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.43, ALogP 3.71, HBA 5, HBD 0, PSA 72.39, QED 0.65
Compound (SMILES): COc1cc(C(=O)OCCCCCCCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: YAMKGNYQDCQDKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 789.92, ALogP 9.25, HBA 11, HBD 0, PSA 122.97, QED 0.03
Compound (SMILES): CNc1cc(C)c(C(N)=O)cn1
InChIKey: RSHSXCUHPKCZGE-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 165.2, ALogP 0.53, HBA 3, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): O=c1[nH]c2ccc(OCc3ccccc3)cc2c(=O)o1
InChIKey: JIGQZKREINLHBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 269.26, ALogP 2.06, HBA 4, HBD 1, PSA 72.3, QED 0.79
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)Nc2sc3c(c2C#N)CCCC3)c1
InChIKey: OJGBONGKMOAZGG-JXMROGBWSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGF-beta-R1 using TMB substrate incubated for 2.5 hrs by microplate reader analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 368.46, ALogP 4.17, HBA 5, HBD 1, PSA 71.35, QED 0.8
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: WLHXVOYGBREFJO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: In Vitro PI3K Alpha Binding Assay: N-terminally His-tagged PI3K alpha (Cat. No. PV4789; 0.49 mg/ml), Alexa Fluor® 647 labeled kinase Tracer 314 (Cat. No. PV6087), Biotin anti-His Tag antibody (Cat. No PV6089) and LanthaScreen® Eu-Streptavidin (Cat. No. PV5899) were purchased from Life Technologies. The 1× Kinase Buffer A consists of 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM EGTA, and 0.01% (v/v) Brij-35 (Sigma Cat. No. B4184-100ML).A 4-fold serial dilution of each compound to be tested was prepared in DMSO (master dilution) in a 96-well polystyrene plate (Falcon Cat. No. 353072, flat bottom) with the highest concentration at 1000 μM and the lowest at 0.004 μM. The master dilution series were diluted further 33.3-fold into Kinase Buffer A by transferring 5 μl of each concentration of diluted compound to 162 μl Kinase Buffer A in a new 96-well plate resulting to a 3-fold serially compound dilution. Based on a Tracer 314 titration experiment a working concentration of 20 nM was chosen. Therefore a 60 nM Tracer 314 solution in Kinase Buffer A was prepared resulting in a 3-fold concentrated solution. A 3-fold concentrated kinase/antibody solution at 15 nM kinase, 6 nM antibody and 6 nM Eu-Streptavidin was prepared in Kinase Buffer A. Five μl of each 3× serially diluted compound were dispensed in a 384-well plate in duplicate. Then to each well 5 μl of 3× kinase/antibody mixture was added followed by the addition of 5 μl 3× Tracer 314 solution. After 1 h incubation at rt, time-resolved FRET was measured with a Synergy 4 multi-mode microplate reader (Biotek Instruments) using the following settings: 100 μs delay before data collection, 200 μs time for data collection, 10 measurements per data point. Emission filter: 665 nm/8 nm with sensitivity set to 163 and 620 nm/10 nm with sensitivity set to 135; Excitation filter: 340 nm/30 nm; Dichroic mirror 400 nm.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)C[C@@H]2C)n1C
InChIKey: IJKMMCIUUSMYJP-NRFANRHFSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.09, ALogP 4.67, HBA 6, HBD 0, PSA 58.75, QED 0.46
Compound (SMILES): O=C(NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1cccc(N(CCCl)CCCl)c1
InChIKey: IJROBOBZIHIEMB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 in human HeLa cells incubated for 48 hrs
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 603.28, ALogP 4.35, HBA 8, HBD 4, PSA 127.91, QED 0.06
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)[nH]1
InChIKey: RCHCXFHRGGHVRF-RPBOFIJWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): C[C@@H]1C[C@@H](C(=O)Nc2ccc3scnc3c2)CCN1S(=O)(=O)c1ccc2c(c1)CCO2
InChIKey: DCPILYNBCOWLNF-ZBFHGGJFSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 457.58, ALogP 3.66, HBA 6, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)c2ccccc2)[nH]c1=O
InChIKey: LUAVDCPEEDDMNR-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 475.45, ALogP 4.65, HBA 6, HBD 1, PSA 97.11, QED 0.44
Compound (SMILES): CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc21
InChIKey: XGKILEKRCLGRHL-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 408.47, ALogP 3.19, HBA 9, HBD 3, PSA 150.77, QED 0.46
Compound (SMILES): Cc1ccc(N2CCN(c3nc(N)nc(Nc4ccc(C)c(C)c4)n3)CC2)cc1
InChIKey: SHUVVOQGUDSTTM-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.51, ALogP 3.45, HBA 7, HBD 2, PSA 83.2, QED 0.71
Compound (SMILES): Cc1ccccc1Oc1ccc(F)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1
InChIKey: CMYLUIZSIXAUCD-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.3, ALogP 3.78, HBA 4, HBD 1, PSA 64.09, QED 0.7
Compound (SMILES): O[C@@H]1CCCC[C@H]1CNc1cc(Cl)cc2[nH]ncc12
InChIKey: ZPCUWKUGYMQVDC-LKFCYVNXSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 279.77, ALogP 3.18, HBA 3, HBD 3, PSA 60.94, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)cc3n2)cc1
InChIKey: XMPRISURGGBRAR-ROUUACIJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR assessed as measuring phosphorylated p70S6K level by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.54, ALogP 3.76, HBA 7, HBD 0, PSA 59.95, QED 0.62
Compound (SMILES): CC1COc2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc5scnc5c4)CC3)cc21
InChIKey: GENULIYVANRSHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.58, ALogP 3.83, HBA 6, HBD 1, PSA 88.6, QED 0.64
Compound (SMILES): COC1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)CC1
InChIKey: PQXGLJBBXLEPOJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.52, ALogP 5.21, HBA 4, HBD 0, PSA 55.32, QED 0.45
Compound (SMILES): CN1CCN(CCNc2cc(NC(=O)c3cn(C)c4ccc(C=O)nc34)ncc2C#N)CC1
InChIKey: VKDXHKJJXMNLPX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 446.52, ALogP 1.56, HBA 9, HBD 2, PSA 119.18, QED 0.53
Compound (SMILES): O=C(O)c1cc(NC[C@@H]2CCCC[C@H]2O)c2cn[nH]c2c1
InChIKey: RSHKSADQSWQONG-LKFCYVNXSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 30220 nM (pChEMBL 4.519999980926514)
Descriptors: MW 289.34, ALogP 2.22, HBA 4, HBD 4, PSA 98.24, QED 0.69
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(CCCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC
InChIKey: UHLLQFOPVCMGHN-GHRIWEEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 791.89, ALogP 6.98, HBA 14, HBD 0, PSA 150.66, QED 0.03
Compound (SMILES): O=C(O)CNC(=O)c1cnc(NS(=O)(=O)c2ccc(Br)cc2)nc1O
InChIKey: YZWDUFGHLUVWGM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO production measured after 24 hrs by ELISA
Measurement: EC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.22, ALogP 0.56, HBA 7, HBD 4, PSA 158.58, QED 0.52
Compound (SMILES): Cc1cc([N+](=O)[O-])c2nc(NC(=O)CS(=O)(=O)O)sc2c1
InChIKey: JSELGBQBKYKNCU-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 using pNPP as substrate incubated for 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.33, ALogP 1.34, HBA 7, HBD 2, PSA 139.5, QED 0.49
Compound (SMILES): O=C(CCCCCOc1ccc2c(c1)N=C(NC(=O)c1ccccc1)N1CCN=C21)NO
InChIKey: LKQOASLKQMBVEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 435.48, ALogP 2.62, HBA 7, HBD 3, PSA 115.62, QED 0.33
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCS(=O)(=O)CC2)n1
InChIKey: NMBRYEUXWVHUEM-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 512.97, ALogP 2.67, HBA 9, HBD 1, PSA 116.23, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)C(C(N)=O)=CN(C)C(=O)[C@@H]2C
InChIKey: FTJOYPSFVDTSJA-SECBINFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 322.39, ALogP 0.88, HBA 4, HBD 1, PSA 97.54, QED 0.89
Compound (SMILES): COc1cc(C)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)cc1Oc1ccccc1C
InChIKey: UCZYDAVGIKGBAO-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.36, ALogP 3.96, HBA 5, HBD 1, PSA 73.32, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)cc(N4CCOC[C@@H]4C)nc3n2)cc1
InChIKey: AQBGREKTPUTRNO-ROUUACIJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR assessed as measuring phosphorylated p70S6K level by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 434.54, ALogP 3.76, HBA 7, HBD 0, PSA 59.95, QED 0.62
Compound (SMILES): CN(C)C(=O)Oc1cccc(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)c1
InChIKey: LBLIQZBXCPTOHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 391.42, ALogP 4.7, HBA 5, HBD 0, PSA 68.98, QED 0.63
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3cccnc3)ccc2F)c1
InChIKey: VCHFZCHUEHQXSZ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 553.56, ALogP 5.56, HBA 6, HBD 3, PSA 106.06, QED 0.24
Compound (SMILES): O=C(CCN1C(=O)C/C(=C\c2cccc(Br)c2)C1=O)Nc1ccccc1O
InChIKey: YGBPMOMIFPUJDO-GXDHUFHOSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.27, ALogP 3.33, HBA 4, HBD 2, PSA 86.71, QED 0.43
Compound (SMILES): O=C(Nc1ccc2scnc2c1)C1CCN(S(=O)(=O)c2ccc3ncsc3c2)CC1
InChIKey: KYUKFFMWRNHJEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 458.59, ALogP 3.95, HBA 7, HBD 1, PSA 92.26, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(-c2cc3ncnc(N)c3cc2C(N)=O)c1
InChIKey: APSBNHLAVUNUOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase type 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BTU6
Assay: Inhibition of PI4K2A catalytic domain (unknown origin) assessed as enzyme residual activity incubated for 60 mins using ATP as substrate by ATP-Glo luminescent assay
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 321.34, ALogP 1.94, HBA 5, HBD 3, PSA 123.99, QED 0.68
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc(-c3cc(=O)c4ccccc4o3)cc2)c1
InChIKey: NIVUGJNFXBTADH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 528.65, ALogP 6.64, HBA 6, HBD 1, PSA 81.01, QED 0.2
Compound (SMILES): C/C=C(\C)[C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C(\C)[C@@H](O)[C@@H](C)C(=O)O
InChIKey: MTAFZMYGSWVUJX-QMEBOKCZSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of recombinant Mycobacterium tuberculosis H37Rv MptpB using pNPP as substrate incubated for 10 mins and measured by spectrophotometric method
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 384.56, ALogP 5.7, HBA 2, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): O=C(O)CNC(=O)c1nc(-c2cccc3ccccc23)ccc1O
InChIKey: CQPTZSBTFPQERZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(21-44)K27Me3-GK-biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 = 76400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 322.32, ALogP 2.42, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)N1CC[C@H](C(=O)Nc2ccc3scnc3c2)[C@@H](F)C1
InChIKey: IZSBBIJSWKIHSQ-KBPBESRZSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 437.52, ALogP 2.33, HBA 7, HBD 1, PSA 97.19, QED 0.68
Compound (SMILES): CCOc1ccc2c(c1)C(n1ccnc1)=CN(C)C(=O)C2C
InChIKey: ORICVYLJDLAUSB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.36, ALogP 2.7, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): C=CC(=O)N1CCN(c2cc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)C[C@@H]3C)c2)CC1
InChIKey: CKAMBYUZKWQCKJ-ADSBAMQRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12C mutant (unknown origin) assessed as inhibition constant incubated for 24 hrs by LC-MS analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 587.75, ALogP 3.26, HBA 11, HBD 1, PSA 131.65, QED 0.44
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: COKWWTMKYXNVKU-NMMUYIEDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1634.7
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2Cl)[nH]1
InChIKey: KBVMOQFPXPZERR-RSXGOPAZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 550.15, ALogP 6.41, HBA 5, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)CSSC2(C)C
InChIKey: LBCONOSZVXIZDN-VVHDWSLVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1873.93
Compound (SMILES): NC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12
InChIKey: AEZYZYRYMVEDJV-AWEZNQCLSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 471.32, ALogP 1.92, HBA 6, HBD 2, PSA 123.21, QED 0.55
Compound (SMILES): O=C(O)CNC(=O)c1cccc2c1-c1ccccc1C2=O
InChIKey: XIDITRUNIYHCDR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 220000 nM (pChEMBL 3.6600000858306885)
Descriptors: MW 281.27, ALogP 1.71, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CC2(C1)CN(S(=O)(=O)N1CCC(C)CC1)C2
InChIKey: WMZUHYYUZQQQMD-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.97, ALogP 2.47, HBA 4, HBD 1, PSA 82.19, QED 0.78
Compound (SMILES): CCCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIKey: MTWOBRGDYRMMHJ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464.). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 459.91, ALogP 2.48, HBA 5, HBD 2, PSA 110.32, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CNC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: HZHCGBNORJHWNQ-XNFMMPRQSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1849.96
Compound (SMILES): CN1c2ccccc2C(=O)N2[C@H](C(=O)Nc3ccc(C(=O)Nc4ccccc4N)cc3)Cc3c([nH]c4ccccc34)[C@@H]12
InChIKey: RXMOHINJKGQKDQ-IUDBTDONSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based microplate reader assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.63, ALogP 5.16, HBA 5, HBD 4, PSA 123.56, QED 0.23
Compound (SMILES): CC1(C)COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2(C)C)n1
InChIKey: BFWNUTHNJXXPSV-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.51, ALogP 2.68, HBA 9, HBD 1, PSA 102.52, QED 0.75
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(O)(CCC3CC3)c3ccncc3)c2)c1
InChIKey: HEXYKZQZIBBLLM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 535.57, ALogP 5.42, HBA 6, HBD 3, PSA 106.06, QED 0.27
Compound (SMILES): Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)n1C
InChIKey: NPZGBXGMPLHOLI-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.66, ALogP 3.23, HBA 9, HBD 0, PSA 108.57, QED 0.47
Compound (SMILES): Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cc(F)c(F)cc3C#N)CC2)n1C
InChIKey: JAIMBGXDCZXCJM-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.05, ALogP 3.82, HBA 7, HBD 0, PSA 71.64, QED 0.48
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1C[C@H](OC(=O)NCc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: IVDJSZYKOWYHAZ-YKSBVNFPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 667.09, ALogP 3.23, HBA 13, HBD 5, PSA 227.4, QED 0.12
Compound (SMILES): O=C(OCCCCCN(CCCOC(=O)c1c2ccccc2cc2ccccc12)CCCOc1ccc2ccc(=O)oc2c1)c1c2ccccc2cc2ccccc12
InChIKey: NYVIWYYRTHNCCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 10 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 771.91, ALogP 10.75, HBA 8, HBD 0, PSA 95.28, QED 0.04
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ncc(C(=O)NCC(=O)O)c(O)n2)cc1
InChIKey: NJGBEQKCCITWNN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO production measured after 24 hrs by ELISA
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.35, ALogP -0.19, HBA 8, HBD 4, PSA 167.81, QED 0.51
Compound (SMILES): CCCCCC12CCC(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@H]3CCNC3=O)C(O)S(=O)(=O)[O-])(CC1)CC2.[Na+]
InChIKey: PELWOETUIVCMHV-CNIOYOIQSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 587.78, ALogP 3.27, HBA 7, HBD 5, PSA 171.13, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CBNPSAUHPBBAAK-INDKGIEWSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 2161.59
Compound (SMILES): CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4ccnn4C)c3)ccnc21
InChIKey: DXXSUFVJBBTTBM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human Hsp90alpha assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.54, ALogP 3.79, HBA 8, HBD 1, PSA 109.44, QED 0.42
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)cc1
InChIKey: QAQAARWEXISSRH-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 558, ALogP 2.77, HBA 11, HBD 4, PSA 189.07, QED 0.21
Compound (SMILES): CCc1cccc(C)c1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1C#N
InChIKey: GZTQLMMOVCEBFI-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 433.36, ALogP 4.22, HBA 5, HBD 1, PSA 87.88, QED 0.62
Compound (SMILES): O=C(c1ccc2ncc(-c3ccc4c(=O)[nH]ccc4c3)nc2c1)N1CCCCC1
InChIKey: GCLZEYNUSOGYSP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.44, ALogP 3.76, HBA 4, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
InChIKey: FXPADAPJDQKKIW-SXOMAYOGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 560.74, ALogP 6.42, HBA 7, HBD 1, PSA 97.56, QED 0.24
Compound (SMILES): O=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCC(F)CC1
InChIKey: UJVZXZOOTDJURM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 411.48, ALogP 5.54, HBA 3, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCOCC2)n1
InChIKey: DLESCEAYXHASOL-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 464.9, ALogP 3.27, HBA 8, HBD 1, PSA 91.32, QED 0.51
Compound (SMILES): CC1(O)CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIKey: OTJPAEGXEIKXMR-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.96, ALogP 3.79, HBA 8, HBD 2, PSA 102.32, QED 0.46
Compound (SMILES): O=C(Nc1ccc2snnc2c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: ZMIINYREPSZMFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 444.54, ALogP 2.67, HBA 7, HBD 1, PSA 101.49, QED 0.66
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CC[C@H](C(=O)Nc3ccc4scnc4c3)[C@@H](F)C2)c1Cl
InChIKey: IYISGZCTJCPVJL-RYUDHWBXSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells in the presence of acetylcholine by calcium mobilisation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.94, ALogP 2.67, HBA 7, HBD 1, PSA 97.19, QED 0.65
Compound (SMILES): CNC(=O)c1ccccc1Cc1cn(C)nc1-c1cc(Cl)nc(N)n1
InChIKey: MYCXYAYXEBYWGI-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 356.82, ALogP 2.06, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)c(F)c1
InChIKey: OFFBHSQZURJEIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) using GFP-4E-BP1 as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 507.45, ALogP 3, HBA 9, HBD 1, PSA 119.59, QED 0.52
Compound (SMILES): Brc1cc(NCC2CCCCC2)c2cn[nH]c2c1
InChIKey: FCDAPACPQKVSCZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.22, ALogP 4.32, HBA 2, HBD 2, PSA 40.71, QED 0.89
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: LZAUVQWXLSHGJJ-KWMCZYFOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 461.6, ALogP 2.55, HBA 5, HBD 3, PSA 113.6, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1
InChIKey: IRRWPOQXJBGCQQ-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Activation of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 1.23, HBA 5, HBD 1, PSA 82.19, QED 0.76
Compound (SMILES): O=C(O)CNC(=O)c1cnc(NS(=O)(=O)c2cccc(Cl)c2)nc1O
InChIKey: AWTMTERIIALDND-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO production measured after 24 hrs by ELISA
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.77, ALogP 0.45, HBA 7, HBD 4, PSA 158.58, QED 0.56
Compound (SMILES): C[C@H]1COCCN1c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(-c2cnc(N)s2)n1
InChIKey: FKPMBQSKOOTJBA-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) using GFP-4E-BP1 as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 441.52, ALogP 2.3, HBA 10, HBD 1, PSA 119.59, QED 0.64
Compound (SMILES): C[C@H]1C(=O)N(C)C=C(c2cn[nH]c2)c2cc([C@H](O)CO)ccc21
InChIKey: MNDAWZZJIIHLSL-QLJPJBMISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.36, ALogP 1.4, HBA 4, HBD 3, PSA 89.45, QED 0.8
Compound (SMILES): CC(C)C[C@H](C)n1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIKey: PZLDVTRVPWMLFG-QMMMGPOBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 384.42, ALogP 3.13, HBA 9, HBD 3, PSA 147.69, QED 0.49
Compound (SMILES): CCCCNC(=O)COc1ccc2c(c1)CCc1ccccc1C2NC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)O)cc1OC
InChIKey: VGHUFSKZTKPYED-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Modulation of human Sirt3 (118 to 399 residues) deacetylation activity under non-steady state assessed as substrate deacetylation at low enzyme concentration with [E]0/[NAD+]0 ratio of 0.1 incubated for 5 mins using MnSOD peptide as substrate in presence of NAD+ by HPLC-assay relative to control
Measurement: EC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 619.72, ALogP 5.12, HBA 8, HBD 3, PSA 149.26, QED 0.12
Compound (SMILES): O=C1C=CCCN1C(=O)/C=C/c1ccccc1-c1c[nH]cn1
InChIKey: JJOMQKGDGWAVKI-CMDGGOBGSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.33, ALogP 2.4, HBA 3, HBD 1, PSA 66.06, QED 0.88
Compound (SMILES): O=C(c1ccc2ncc(-c3ccccc3)nc2c1)N1CCCCC1
InChIKey: FDRHNSNZVSTXGX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.39, ALogP 3.92, HBA 3, HBD 0, PSA 46.09, QED 0.72
Compound (SMILES): N#Cc1c(N)sc2c1C(C(=O)Nc1ccccc1)CCC2
InChIKey: DIFCOJODMRSVKQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12V mutant (unknown origin) assessed as dissociation constant by HSQC NMR spectroscopy analysis
Measurement: Kd = 1270000 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 297.38, ALogP 3.26, HBA 4, HBD 2, PSA 78.91, QED 0.89
Compound (SMILES): CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2C[C@@H]3C[C@H]2C[C@H]3O)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: PWOJHTAZPQKPPN-MCVDMIQGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) assessed as inhibition constant
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 896.17, ALogP 6.41, HBA 12, HBD 3, PSA 186.2, QED 0.16
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)cc1NC1CCN(c2ccccc2OC(F)F)CC1
InChIKey: CSTRZYJUXMVMTK-DEOSSOPVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 565.67, ALogP 4.7, HBA 7, HBD 2, PSA 81.17, QED 0.41
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CC(O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=N)N)NC1=O
InChIKey: AOGSPKZQKPEVCB-QKVRSOQVSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 2215.55
Compound (SMILES): Brc1cc(NCC2CCCCC23OCCO3)c2cn[nH]c2c1
InChIKey: YIINRBQHXBFRDZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 32070 nM (pChEMBL 4.489999771118164)
Descriptors: MW 366.26, ALogP 3.67, HBA 4, HBD 2, PSA 59.17, QED 0.87
Compound (SMILES): CC1CCN(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3OC(C)C)CC2)CC1
InChIKey: WPUWPELACJGEGU-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 473.04, ALogP 2.66, HBA 5, HBD 1, PSA 82.19, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-n2cc(CO)nn2)cc1
InChIKey: NYVMHRNWFAOBER-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of DDX3X (unknown origin) helicase activity
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 323.36, ALogP 2.71, HBA 5, HBD 3, PSA 92.07, QED 0.69
Compound (SMILES): O/N=C(\CNc1cc(Br)cc2[nH]ncc12)c1ccc(O)cc1
InChIKey: BZTUSXXWMZUJJX-HMMYKYKNSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 57180 nM (pChEMBL 4.239999771118164)
Descriptors: MW 361.2, ALogP 3.32, HBA 5, HBD 4, PSA 93.53, QED 0.33
Compound (SMILES): Cc1c(Br)cc(NC(=O)[C@@H](c2cncs2)S(=O)(=O)O)cc1Br
InChIKey: HONHYUPSQMPDIJ-LLVKDONJSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 using pNPP as substrate incubated for 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 470.16, ALogP 3.54, HBA 5, HBD 2, PSA 96.36, QED 0.67