lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cnn(-c2ccc(F)cc2F)c1C1CCNCC1
InChIKey: GBXLSQOHYDWASA-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 12880 nM (pChEMBL 4.889999866485596)
Descriptors: MW 426.42, ALogP 3.6, HBA 6, HBD 2, PSA 77.41, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccccc(=O)c1O
InChIKey: MYAQWRGPXRLRGL-SOFGYWHQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged STEP catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 321.16, ALogP 3.96, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): Cn1ncc2cc(-c3ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc3)ccc21
InChIKey: VSSJIMWXYOLCSR-SFHVURJKSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 467.55, ALogP 1.92, HBA 7, HBD 2, PSA 147.94, QED 0.52
Compound (SMILES): C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIKey: OZUPTZLNGMVQKO-SLDWSQBHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 674.74, ALogP 4.61, HBA 11, HBD 1, PSA 159.57, QED 0.26
Compound (SMILES): Cc1cccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)c1
InChIKey: XIIQHMZCKCZFDP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 293.37, ALogP 3.1, HBA 3, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): O=C(O)C[C@H]1CCCN(CC(O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: YBQLZPRLWZZECJ-QRIPLOBPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 expressed in CHO cell membranes measured after 45 mins by TopCount method
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 542.51, ALogP 5.3, HBA 8, HBD 2, PSA 125.72, QED 0.31
Compound (SMILES): COC(=O)/C=C/c1c(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc2n1C(C)C
InChIKey: VPYBSTWBKCOLBY-VAWYXSNFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant His-tagged human PDE4B expressed in Sf9 cells using cAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated for 1 hr by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 435.91, ALogP 5.68, HBA 6, HBD 0, PSA 66.24, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2cccc(C(=O)O)c2)[C@@H](O)[C@H]1O
InChIKey: SOTZFJHFBFHOMD-SWQDORGXSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of wild-type human full length NNMT expressed in Escherichia coli BL21(DE3) cells assessed as reduction in 1-methyl-nicotinamide formation pre-incubated for 10 mins followed by AdoMet and nicotinamide addition measured after 30 mins by UHP-HILIC/Q-TOF-MS analysis
Measurement: IC50 = 23410 nM (pChEMBL 4.630000114440918)
Descriptors: MW 501.5, ALogP -0.97, HBA 12, HBD 6, PSA 223.17, QED 0.2
Compound (SMILES): CCCC(=O)N1CCC2(CCC(c3sccc3C)(N(C)C)CC2)C1
InChIKey: CVCNKMWXNHLQIV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 348.56, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): N#Cc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1
InChIKey: IORYCEBDBAVIHM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 408.47, ALogP 3.54, HBA 6, HBD 2, PSA 109.62, QED 0.54
Compound (SMILES): Cl.NCc1cc(OCc2cccc(C(=O)NCc3cc4cc(F)ccc4s3)c2)ncn1
InChIKey: VFUNNEVPPJXZMV-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 422.49, ALogP 3.8, HBA 6, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(C(F)(F)F)nc(N)nc21
InChIKey: CREODQUBUNFTFH-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) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.33, ALogP 3.4, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): COc1cc2cn[nH]c2cc1-c1ccc(F)c2c(N)c(C(N)=O)cnc12
InChIKey: RFCJOYPMBVRHBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of FAM-labeled peptide binding to full-length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus infected Sf21 insect cells at preincubated for 10 mins followed by FAM-labeled peptide addition and measured by off-chip mobility shift assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 351.34, ALogP 2.61, HBA 5, HBD 3, PSA 119.91, QED 0.52
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCCOc3cc(-c4oc5cc(OS(=O)(=O)[O-])cc(OCCOc6cc(OS(=O)(=O)[O-])cc7oc(-c8ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c8)c(OS(=O)(=O)[O-])c(=O)c67)c5c(=O)c4OS(=O)(=O)[O-])ccc3OS(=O)(=O)[O-])c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CYOQROLMSWGURG-UHFFFAOYSA-C
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1839.49
Compound (SMILES): CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: WJQIBYLPWGYYAQ-NTPDSEMRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 837.28, ALogP 12.13, HBA 5, HBD 3, PSA 121.8, QED 0.06
Compound (SMILES): C[C@H](CC[C@H](O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RTNUUNWEXMZDCZ-GVGMSXSFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.61, ALogP 6.66, HBA 2, HBD 2, PSA 40.46, QED 0.48
Compound (SMILES): NC(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: WSOYYBRZDOKCSB-LBPRGKRZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 385.35, ALogP 1.44, HBA 5, HBD 2, PSA 110.96, QED 0.83
Compound (SMILES): CC(=O)NCCNCc1cc(C(=O)Nc2cccc(-c3ccc4c(c3)OCCO4)c2C)c2nncn2c1
InChIKey: HTDYGZQDPPNVLL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 565.8 nM (pChEMBL 6.25)
Descriptors: MW 500.56, ALogP 2.95, HBA 8, HBD 3, PSA 118.88, QED 0.32
Compound (SMILES): O=Cc1cccc(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: NVNIDGYSZZAEON-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8965 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.41, ALogP 3.25, HBA 8, HBD 0, PSA 96.45, QED 0.24
Compound (SMILES): CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)c(F)cc23)cc1Cl
InChIKey: FVUIYPLOVITXKN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 453.92, ALogP 3.76, HBA 6, HBD 1, PSA 90.29, QED 0.61
Compound (SMILES): CCCN(CC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
InChIKey: AYRRLROSQLYUTL-WPDLWGESSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 8071 nM (pChEMBL 5.090000152587891)
Descriptors: MW 418.59, ALogP 4.58, HBA 3, HBD 3, PSA 60.16, QED 0.24
Compound (SMILES): COc1cnc(-c2ccccn2)nc1NS(=O)(=O)c1ccccc1
InChIKey: CYMIYHAESUZCRU-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.38, ALogP 2.35, HBA 6, HBD 1, PSA 94.07, QED 0.76
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)n[nH]c2N1
InChIKey: NFKQUMIGIGRZGE-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.41, ALogP 3.57, HBA 6, HBD 3, PSA 107.03, QED 0.57
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: AUMCYBWLZBTQLN-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP55940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 402.53, ALogP 4.6, HBA 5, HBD 2, PSA 75.99, QED 0.41
Compound (SMILES): O=C1N[C@@H](Cc2ccc(O)c(F)c2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIKey: BWLHGYWAFIMGJI-GJZGRUSLSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 344.34, ALogP 1.01, HBA 4, HBD 4, PSA 98.66, QED 0.67
Compound (SMILES): Cc1cccc(Cl)c1CN1C[C@H](C)[C@](CC(=O)O)(C(=O)NC2CCN(CC3=CCCCC3)CC2)C1
InChIKey: WYNQAMDWWABRGP-RBTNQOKQSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: Antagonist activity at CX3CR1 (unknown origin) expressed in mouse B300 cells assessed as inhibition of fractalkine-induced chemotaxis incubated for 30 mins and measured after 3.5 hrs by Cell Titer assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.1, ALogP 4.64, HBA 4, HBD 2, PSA 72.88, QED 0.51
Compound (SMILES): Cc1nnnn1CC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
InChIKey: RZUUDVDPIJRRDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.9, ALogP 1.52, HBA 9, HBD 2, PSA 135.24, QED 0.53
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)CCc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: PQFJZLIBNHRYQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 616.58, ALogP 5.22, HBA 5, HBD 3, PSA 112.57, QED 0.27
Compound (SMILES): C[C@@H](C(=O)N1CCC[C@H]1C(N)=O)N(C)C(=O)CCCc1ccccc1
InChIKey: VRNGKFXJMQJOLK-HOCLYGCPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorometric assay
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 345.44, ALogP 1.33, HBA 3, HBD 1, PSA 83.71, QED 0.81
Compound (SMILES): Oc1ccc2c(c1)CCCC(c1ccc(F)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: QHPSZPHKTXKQOO-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 510.02, ALogP 7.29, HBA 3, HBD 1, PSA 32.7, QED 0.36
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: DHGPQRLBRWSFCA-BEKVYINCSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 420.09, ALogP -2.87, HBA 9, HBD 8, PSA 249.97, QED 0.19
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: RUGZUJWEVYDLKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 542.51, ALogP 5.44, HBA 5, HBD 2, PSA 60.08, QED 0.26
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)CC2)[C@@H]1N
InChIKey: HNONCNSCKGVMAR-BBATYDOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.34, ALogP 3.66, HBA 6, HBD 2, PSA 92.95, QED 0.64
Compound (SMILES): Cc1ccc(C2(C(=O)NCC(=O)N(C)C3CCS(=O)(=O)CC3)CC2)cc1
InChIKey: VKUBFSJDFJTOAO-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.49, ALogP 1.18, HBA 4, HBD 1, PSA 83.55, QED 0.83
Compound (SMILES): COC(CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)OC
InChIKey: SFXBSODSUAZMSY-NAIAOIPJSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human recombinant PRMT5/MEP50 expressed in baculovirus infected High-five cells using histone 4 peptide as substrate in presence of [3H]SAM preincubated for 20 mins followed by [3H]SAM addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 464.91, ALogP 1.47, HBA 10, HBD 4, PSA 131.12, QED 0.37
Compound (SMILES): Cc1nc2cncnc2n1CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ANBJIEZZOVEPOO-AZGAKELHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 595.68, ALogP 2.48, HBA 10, HBD 2, PSA 173.45, QED 0.17
Compound (SMILES): O=C(Nc1ccc(F)c(-c2ccc3cn[nH]c3c2)c1)c1cccc(C(F)(F)F)c1
InChIKey: ZLZBJYHFMSDVHE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.35, ALogP 5.64, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ADQUUBWIGRUXKE-FJRACXSGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 696.07, ALogP 10.82, HBA 4, HBD 2, PSA 92.7, QED 0.11
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ncccc3S(C)(=O)=O)CC2)cc1Cl
InChIKey: SVUQNOYNULWHPU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 423.92, ALogP 3, HBA 6, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)NCCCn2cncc2C)cc1OC
InChIKey: UXSPRKSPXIWEHE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 318.38, ALogP 2.42, HBA 5, HBD 2, PSA 77.41, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(N3CCN(c4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)CC3)cc2)cn1
InChIKey: KPLOKPNBAAPEML-VJUOEERUSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WID5
Assay: Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase coupled UV-vis spectrophotometric method
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 519.56, ALogP 0.84, HBA 12, HBD 3, PSA 142.12, QED 0.33
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(Nc5ccccc5)CC4)ncnc32)cc1
InChIKey: FHGXZQNABOMCTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.45, ALogP 6.87, HBA 6, HBD 1, PSA 58.87, QED 0.28
Compound (SMILES): CCC(NC(C)=O)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1
InChIKey: HFWBLWDUUNIPGR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at N-terminal Gal4 fused human PPARalpha LBD transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.5, ALogP 5.7, HBA 6, HBD 1, PSA 86.48, QED 0.36
Compound (SMILES): Cc1c(-c2cncc(F)c2)ccc2c1CCNC2=O
InChIKey: ZFWXPQUBWGSCOX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 256.28, ALogP 2.48, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5)c5ccccn5c4=O)C3)c2c1
InChIKey: SQXSJGKGGTZIHQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 522.65, ALogP 5.28, HBA 6, HBD 1, PSA 71.74, QED 0.28
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1
InChIKey: GJMFJSMWCBYWQN-MOKQZDJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 472.56, ALogP 4.43, HBA 3, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12
InChIKey: ZTIHLLJQPAOAKC-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.49, ALogP 2.51, HBA 5, HBD 3, PSA 121.02, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C
InChIKey: IJNDPRVLPCOVNR-DGWIWVOGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1586.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-ODXRWUIZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [Lys2(sCy5),Arg4]-BVD-15 from C-terminal GFP-tagged neuropeptide Y4R (unknown origin) expressed in human 293TR cells measured after 30 mins by fluorescence analysis
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1706.04
Compound (SMILES): C[C@H](NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1)C(N)=O
InChIKey: UBEIVLMQHPFNMW-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human His-tagged P38 alpha MAPK (1 to 360 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 406.45, ALogP 0.99, HBA 6, HBD 4, PSA 145.13, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(SC2CCCCC2)cc1Cl
InChIKey: JUVRPCRQYSAHSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.96, ALogP 2.52, HBA 5, HBD 3, PSA 109.49, QED 0.6
Compound (SMILES): CC(=O)c1cn(C[C@@H](C)CO)c2ccccc12
InChIKey: HMRRISXAKFHMPL-SNVBAGLBSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human N-terminal His-tagged PCAF by isothermal titration calorimetry
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 231.29, ALogP 2.47, HBA 3, HBD 1, PSA 42.23, QED 0.82
Compound (SMILES): N#CN1CCC(NC(=O)C2CC(=O)N(c3ccccc3)C2)C1
InChIKey: VQFBAJPOHUCBGJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay/Biochemical Fluorescence Intensity Assay: USP30 Biochemical Fluorescence Intensity Kinetic Assay.Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. USP30 CD (Boston Biochem E-582 or 57-517, #64-0057-050 Ubiquigent) was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0, 0.0005, 0.001, 0.005, and 0.01 μl/well. Buffer was optimised for optimal temperature, pH, reducing agent, salts, time of incubation, and detergent. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555, Boston Biochem) at a final concentration of 100 nM. Reactions were incubated at room temperature and read every 2 min for 120 min. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 487 nm; λ Emission 535 nm.USP30 Biochemical Fluorescence Intensity IC50 AssayDilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; 2 Emission 535 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 298.35, ALogP 0.71, HBA 4, HBD 1, PSA 76.44, QED 0.83
Compound (SMILES): S=C1Sc2ccc(Br)cc2C2=NCCN12
InChIKey: KZIZEDNFZLTFGR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.22, ALogP 2.9, HBA 3, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)c[nH]c4n3)CC2)[C@@H]1N
InChIKey: SJLQMBIPYINRMF-HXPMCKFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichia coli BL21 Star (DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 432.36, ALogP 4.26, HBA 5, HBD 2, PSA 80.06, QED 0.63
Compound (SMILES): COc1cc(O)c(Cl)c(C)c1-c1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)c(Cl)c(O)c(Cl)c1C3(C)C
InChIKey: PBPUMYYCMXRCKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length C-terminal His-tagged PARP1 expressed in Sf9 insect cells preincubated for 15 mins followed by NAD+ addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 575.83, ALogP 7.18, HBA 7, HBD 5, PSA 127.45, QED 0.17
Compound (SMILES): COCCN1CCN(C(CN2CCC(N3CCC(C)CC3)CC2)c2ccccc2)CC1
InChIKey: BYWHUJJZGCVXDG-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 428.67, ALogP 3.19, HBA 5, HBD 0, PSA 22.19, QED 0.63
Compound (SMILES): COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc(Br)[nH]4)o3)c12
InChIKey: KKRMILJOOIDRQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.09, ALogP 5.35, HBA 3, HBD 2, PSA 66.84, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MJLGFQUYTRVPIE-CGMOEQTASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2802.39
Compound (SMILES): Cc1cc(O)n2cc(-c3cccc([N+](=O)[O-])c3)nc2n1
InChIKey: KEHJCBGINIAPDC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.25, ALogP 2.32, HBA 6, HBD 1, PSA 93.56, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QVXPWVLBJPCKPF-OWLYELOGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1748
Compound (SMILES): COCCn1c(=O)n(Cc2ccccc2)c(=O)c2c(C)csc21
InChIKey: NVBIJVMAIGHHFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 2.23, HBA 6, HBD 0, PSA 53.23, QED 0.72
Compound (SMILES): Cc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)c1
InChIKey: VLWISWDZAAGZQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.52, ALogP 5.62, HBA 5, HBD 1, PSA 76.72, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1O.O=C(O)C(F)(F)F
InChIKey: MTPLPYUPPUKOPG-BQAIUKQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat mu-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 9.48 nM (pChEMBL 8.020000457763672)
Descriptors: MW 404.51, ALogP 3.49, HBA 4, HBD 4, PSA 95.58, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc[nH]3)nc3ccccc23)cc1OC
InChIKey: NYRQNTJRMWEOOQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 346.39, ALogP 4.39, HBA 5, HBD 2, PSA 72.06, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccc3cccc(O)c3n2)cc1OC1CCCC1
InChIKey: KIEVMXVQRNMTHK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) catalytic domain using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.43, ALogP 4.52, HBA 5, HBD 2, PSA 80.68, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](C#Cc2ccccc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: IZTAKAQUGGPVJT-FMLXRRIPSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.5, ALogP 0.28, HBA 10, HBD 5, PSA 182.63, QED 0.3
Compound (SMILES): COc1cccc(S(=O)(=O)/C=C/c2ccncc2)c1
InChIKey: BGEXJTGUFIGZKU-JXMROGBWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 275.33, ALogP 2.53, HBA 4, HBD 0, PSA 56.26, QED 0.86
Compound (SMILES): CCCNc1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O
InChIKey: UODZPFZHXUXNPW-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC11 (1 to 347 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.45, ALogP 3.32, HBA 5, HBD 3, PSA 98.74, QED 0.27
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccccn3)c2)[nH]1
InChIKey: QJQMORJAQNKCGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 405.46, ALogP 4.65, HBA 5, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): Nc1nc2c(N)ccc(-c3cccc(Cl)c3Cl)n2n1
InChIKey: GXNVBZVGEQCMRG-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 294.15, ALogP 2.87, HBA 5, HBD 2, PSA 82.23, QED 0.72
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCN(C)CCO
InChIKey: WGTLTEYVKMNATO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 495.67, ALogP 1.56, HBA 9, HBD 2, PSA 80.23, QED 0.56
Compound (SMILES): CON=C1CCC(CN2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1
InChIKey: AYAYNILHZVAVDH-YSMPRRRNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.52, ALogP 3.9, HBA 9, HBD 0, PSA 101.17, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(S(C)(=O)=O)cc3)nn2)CC1
InChIKey: MHRMSSDZBNMQBA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells after 24 hrs by steady-glo luciferase assay
Measurement: EC50 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 450.52, ALogP 2.23, HBA 9, HBD 0, PSA 120.69, QED 0.65
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CCc1nnn[nH]1
InChIKey: IFQFDQSDYLWTON-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 > 38500 nM (pChEMBL 4.414999961853027)
Descriptors: MW 295.37, ALogP 3.05, HBA 5, HBD 1, PSA 57.7, QED 0.8
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(F)cc12
InChIKey: HKWRHMKLOLVLHT-IZZDOVSWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.43, ALogP 4.44, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): CN[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1cccnc1
InChIKey: ZQRAJQXGAQNQED-JULQROHOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta2 nAChR expressed in Xenopus laevis oocytes after 4 to 5 days at -60 mV holding potential by patch clamp assay
Measurement: EC50 = 65530 nM (pChEMBL 4.179999828338623)
Descriptors: MW 202.3, ALogP 2.18, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)nnn3C3CCNCC3)n2)c1
InChIKey: KNBRONAEQNUZRY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 N-terminal bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) by alpha-screen assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 443.53, ALogP 4.83, HBA 7, HBD 2, PSA 80.55, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNCc1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IBQWAPRWALYKBM-IMNFJDCFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinylated AVPF from N-terminal His tagged recombinant human XIAP-BIR3 Lys311His mutant expressed in Escherichia coli BL21(DE3) cells incubated for 8 hrs by DELFIA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 604.71, ALogP -0.27, HBA 8, HBD 5, PSA 179.8, QED 0.18
Compound (SMILES): Oc1ccc(-c2c[nH]nc2-c2ccc(O)c(O)c2O)cc1
InChIKey: BBTPIGXEZRJYEY-UHFFFAOYSA-N
Target: Glycogen [starch] synthase, muscle (SINGLE PROTEIN), Homo sapiens
UniProt: P13807
Assay: Inhibition of C-terminal 6His-tagged wild type human GYS1 using UDPG as substrate in presence of 1 mM G-6-P by 14C-glucose incorporation assay
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 284.27, ALogP 2.57, HBA 5, HBD 5, PSA 109.6, QED 0.46
Compound (SMILES): Cc1c2c(c(C)n1-c1ccccc1)C(=O)N(CN1CCN(S(C)(=O)=O)CC1)C2=O
InChIKey: KJOANMMLKQBFLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 416.5, ALogP 1.22, HBA 6, HBD 0, PSA 82.93, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(=CC#Cc2cccc(F)c2)CC1
InChIKey: ZOPXFORFWFSWGB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 287.33, ALogP 3.36, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cn1cc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)[se]2)c2ccccc21
InChIKey: KXEMFXKENLKIDH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 670.55
Compound (SMILES): O=C(O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1
InChIKey: ZTDCAPNFUVWNGH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 389.39, ALogP 3.79, HBA 4, HBD 2, PSA 84.22, QED 0.54
Compound (SMILES): CCOc1ccccc1-c1nc2ccncc2s1
InChIKey: PXUQUHFOFBYAHA-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 256.33, ALogP 3.76, HBA 4, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2OC)s1
InChIKey: XMZAOMNLYKBGRA-HDICACEKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 562.67, ALogP 5.54, HBA 9, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): O=C(Cn1ccc2ncc(-c3cccc(C(F)(F)F)c3)cc21)NC1CC1
InChIKey: KBTLQCNLMSTKOK-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2D expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.35, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): N#Cc1cnc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)c(C(F)(F)F)c1
InChIKey: CLPIJEXEDJTFRM-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.37, ALogP 3.17, HBA 6, HBD 3, PSA 117.93, QED 0.58
Compound (SMILES): Cc1cc(Oc2ncnc3[nH]ncc23)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: UGIGANGJJUVAIR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.43, ALogP 4.38, HBA 7, HBD 3, PSA 130.85, QED 0.46
Compound (SMILES): COCC(C)n1c(-c2cc(C)c(=O)n(C)c2)nc2ccccc21
InChIKey: JLGWWAJMQXRLCM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 311.39, ALogP 2.92, HBA 5, HBD 0, PSA 49.05, QED 0.74