lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)c1
InChIKey: SDHLKICPSIUWBW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 420.29, ALogP 4.24, HBA 6, HBD 1, PSA 77.25, QED 0.6
Compound (SMILES): CCOc1cc2c(cc1OCCCOC)CCN1CC(CC(C)C)C(O)CC21
InChIKey: GRVUFVZGOKCQTI-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DTBZ binding to VMAT2 in rat brain incubated for 30 mins by liquid scintillation spectrometry analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.55, ALogP 3.83, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(Nc1ccc(Cl)cc1)c1ccncc12.[Na+]
InChIKey: ZINJQOKCPFZVSI-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 348.79, ALogP 5.48, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)OC(C)(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: DOHVJXWGWXRONK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of RSK4 (unknown origin) incubated for 40 mins in presence of ATP and lipid substrate by Kinase-Glo plus luminescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 543.63, ALogP 4.63, HBA 9, HBD 2, PSA 112.16, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)NCCCc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: MYSSLKKOZDOYSV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 566.58, ALogP 6.78, HBA 6, HBD 2, PSA 106.34, QED 0.23
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIKey: BJBNGGUCBQNSLU-QUGAMOGWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.58, ALogP 5.07, HBA 4, HBD 1, PSA 44.39, QED 0.48
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1
InChIKey: YOQXSWBHQDKMDY-IOWSJCHKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 478.64, ALogP 5.09, HBA 3, HBD 3, PSA 61.36, QED 0.27
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIKey: UDWNDCUESYFPGO-FYWRMAATSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 81560 nM (pChEMBL 4.090000152587891)
Descriptors: MW 444.53, ALogP 4.11, HBA 4, HBD 2, PSA 76.66, QED 0.44
Compound (SMILES): COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1C[C@](C)(O)[C@H]6C(C)=O)c23)c54
InChIKey: VANSZAOQCMTTPB-QCDSWUKFSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected in human 293T/ACE2 cells assessed as inhibition of viral infection pretreated the virus for 30 mins followed by viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 546.53, ALogP 3.32, HBA 10, HBD 3, PSA 148.82, QED 0.22
Compound (SMILES): CC1(C)CN(C(=O)CCC2(c3ccccc3)NC(=O)NC2=O)CCN1c1ccccc1
InChIKey: CITQLISZEAIAQD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 420.51, ALogP 2.63, HBA 4, HBD 2, PSA 81.75, QED 0.73
Compound (SMILES): CCN1CCN(c2ncnc3cc(Nc4nccc(-c5ccc6nn(C)c(C(C)C)c6c5)n4)ccc23)CC1
InChIKey: GTHTUFBVEUQVRV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 507.65, ALogP 4.98, HBA 9, HBD 1, PSA 87.89, QED 0.34
Compound (SMILES): CC1CC2(C1)CN(C(=O)NCc1ccc(-c3ccnc4[nH]c(-c5cnn(C)c5)nc34)cc1F)C2
InChIKey: VPMDMFODNRNCOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Microfluidic Off-Chip Mobility Shift Assay Protocol for Potency Assessment Against BTK Enzyme: Briefly, 2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2; developed in-house) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM HEPES, pH 7.5, and 10 mM DTT. 5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27° C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM HEPES, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorilation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel. Switzerland).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 459.53, ALogP 4.11, HBA 5, HBD 2, PSA 91.73, QED 0.48
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4[nH]nc(C5CCOCC5)c4c3c2)c1
InChIKey: HXIMOOZRCPTJDQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.4, ALogP 5, HBA 4, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): N#Cc1cc(COc2ccc(C(F)(F)F)c(Cl)c2)cc(C(=O)O)c1
InChIKey: UJKASKIUIPSQSL-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 355.7, ALogP 4.51, HBA 3, HBD 1, PSA 70.32, QED 0.88
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2ccc(-c3ccc(C(=O)N4CCNCC4)cc3)nc12
InChIKey: FWTKVRZMQJINSD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.55, ALogP 4.41, HBA 7, HBD 2, PSA 92.27, QED 0.42
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1Cl
InChIKey: KNTPHJCKWPHKJW-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells assessed as induction of beta-arrestin recruitment pretreated with substrate for 45 mins followed by compound addition and measured for 40 mins by NanoLuc luciferase complementation assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.32, ALogP 4.5, HBA 5, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): COc1cccc(NC(=O)COc2ccccc2P(=O)(O)O)c1
InChIKey: RAGQGGPMVFHHRB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.27, ALogP 1.52, HBA 4, HBD 3, PSA 105.09, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(OC)c2)cn1
InChIKey: KSLBNXVJOSOJBC-MQJJGDESSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 583.71, ALogP 3.25, HBA 8, HBD 3, PSA 138.29, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])s3)CC2)cc1
InChIKey: YURDMJLUHPHUMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 424.46, ALogP 0.9, HBA 7, HBD 1, PSA 143.92, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: MRWKXEJHQLLNRM-NOBXOAEOSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1437.69
Compound (SMILES): COc1cc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCN(C)CC4)cc3)C2=S)cnc1C#N
InChIKey: JQULNFLHCKLUKJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at VP16-AR F877L mutant (unknown origin) transfected in human HepG2 cells cotransfected with ARE-LUC incubated for 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 477.59, ALogP 3.5, HBA 7, HBD 0, PSA 81.93, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(=O)c4cc(F)ccc4o3)cc1)CC2
InChIKey: DJMDKZXLYZUKJL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 502.54, ALogP 4.8, HBA 6, HBD 1, PSA 81.01, QED 0.39
Compound (SMILES): COc1ccccc1-c1nnc(SSc2nnc(-c3ccccc3OC)[nH]2)[nH]1
InChIKey: OQZCWQHJQITDPJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 135.21 nM (pChEMBL 6.869999885559082)
Descriptors: MW 412.5, ALogP 4.07, HBA 8, HBD 2, PSA 101.6, QED 0.44
Compound (SMILES): Cc1ccccc1-c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: OSXVOIKDUOUKOT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 331.37, ALogP 4.61, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NC4CCN(C)CC4)nn3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: AQQCBBDWEBSYPT-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 584.1, ALogP 2.78, HBA 9, HBD 3, PSA 124.65, QED 0.38
Compound (SMILES): COc1ccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)cc1CCC(C)C
InChIKey: ADFCVTNAFJVETN-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 397.43, ALogP 4.05, HBA 6, HBD 3, PSA 109, QED 0.54
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc(NC(=O)CC(C)C)c2C)c(=O)[nH]1
InChIKey: IZCXXYQSEKORLW-UHFFFAOYSA-N
Target: Proline-rich acidic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NZ9
Assay: Inhibition of PRAP1 (unknown origin) by HT universal chemiluminescent assay
Measurement: IC50 = 15.28 nM (pChEMBL 7.820000171661377)
Descriptors: MW 810.93, ALogP 6.21, HBA 8, HBD 4, PSA 173.25, QED 0.12
Compound (SMILES): CCCCNC(=O)c1ccc(N2N=C(C(C)(C)C)CC2c2ccc(OC)cc2)cc1
InChIKey: SYCGXTUXBORXOU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.56, ALogP 5.58, HBA 4, HBD 1, PSA 53.93, QED 0.61
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)C1CCCCC1
InChIKey: ALPMTMYCYHOFLH-TZIWHRDSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 372.51, ALogP 3.3, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCC[C@@H]1CN([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CC1CCC(C(C)(C)C)CC1
InChIKey: VFKXBIJYBYNECQ-BFZVMRKTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 591.93, ALogP 6.46, HBA 3, HBD 3, PSA 72.69, QED 0.28
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cnc5ccccc5c4)n3c2)cc1)N1CCNCC1
InChIKey: RNFXZZCKTTUGHL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK1 (1 to 424 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 433.52, ALogP 4.26, HBA 5, HBD 1, PSA 62.53, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)cc2)cc1C#N
InChIKey: JEVLWAWEIDQJSG-BIHRQFPBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 476.6, ALogP 3.1, HBA 6, HBD 2, PSA 122.85, QED 0.66
Compound (SMILES): NCCNC(=O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: VIQGSEKYJIZLCV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.77, ALogP 3.63, HBA 3, HBD 2, PSA 64.35, QED 0.81
Compound (SMILES): CCN(CCC(=O)O)C(=S)SSC(=S)N(CC)CCC(=O)O
InChIKey: ZALFVKZEAUNGIY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.57, ALogP 2.53, HBA 6, HBD 2, PSA 81.08, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cc(CCN2CCOCC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: KRBFSACARGFPMP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 622.55, ALogP 6.67, HBA 8, HBD 2, PSA 97.84, QED 0.19
Compound (SMILES): Ic1ccc(-c2ncc(OCCCC3CCNCC3)nc2-c2ccc(I)cc2)cc1
InChIKey: BONNMXIELHPHLY-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.29, ALogP 6.18, HBA 4, HBD 1, PSA 47.04, QED 0.25
Compound (SMILES): Cn1cc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(CN)cc2)cn1
InChIKey: VISFMXBKFGNJNS-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 378.48, ALogP 2.38, HBA 7, HBD 2, PSA 90.88, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2F)nc2c1CSCC2
InChIKey: GJQKTKADQVOINM-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 457.53, ALogP 5.97, HBA 7, HBD 1, PSA 94.62, QED 0.47
Compound (SMILES): CNC(=O)c1cc(-c2ccccc2Cl)n(-c2ccc(Cl)cc2)n1
InChIKey: PAKZZWCIOJBEMH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 346.22, ALogP 4.21, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(CN3CCOCC3)c(O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: LECLCKVOPRFEFO-GXPMFIHESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 527.75, ALogP 5.76, HBA 6, HBD 3, PSA 82.39, QED 0.28
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2cccc(CN)c2)nc2[nH]cc(F)c12)S(C)(=O)=O
InChIKey: SUGQQYPOPYXYMS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 2098 nM (pChEMBL 5.679999828338623)
Descriptors: MW 470.53, ALogP 2.7, HBA 8, HBD 4, PSA 141.92, QED 0.31
Compound (SMILES): Cc1c(OCc2cccc(C(=O)O)c2)ccc2c1OCC2=O
InChIKey: STSFXRYLJQVPDW-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.29, ALogP 2.85, HBA 4, HBD 1, PSA 72.83, QED 0.94
Compound (SMILES): Fc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: JLFGIHQJKUNEJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 260.32, ALogP 2.02, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3cc-2sc13
InChIKey: GAYLCUTUNZYVAU-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) by ADP-Glo assay
Measurement: IC50 = 16.77 nM (pChEMBL 7.78000020980835)
Descriptors: MW 529.6, ALogP 4.47, HBA 8, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(-c3ccc4c(NC(=O)C(C)C)n[nH]c4c3)cn2)cc1C(F)(F)F
InChIKey: WUVXAQPNGKTEAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.48, ALogP 4.99, HBA 5, HBD 3, PSA 104.7, QED 0.36
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCC(F)F)C3)cc2F)N1CC(F)(F)CO
InChIKey: HZSIGWFQINBTLS-PVPMGCCUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 540.55, ALogP 5.16, HBA 4, HBD 3, PSA 54.53, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(N)=O)C(N)=O)NC1=O
InChIKey: TVBKNNCYLFGEKH-BRPZSKLMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 2235.51
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CNC(=O)/C=C/c3ccc(O)c(OC)c3)c2c1
InChIKey: LDZYHULYKCNQFT-XBXARRHUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 423.47, ALogP 2.38, HBA 5, HBD 4, PSA 112.68, QED 0.39
Compound (SMILES): O=C(O)CCNC(=S)NCC/C=C/c1cc(Sc2cccc(F)c2)ccc1[N+](=O)[O-]
InChIKey: WMZMDIOBKNHHNQ-DAFODLJHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 449.53, ALogP 4.23, HBA 5, HBD 3, PSA 104.5, QED 0.21
Compound (SMILES): O=C1Cc2cccc(c2)OCC/C=C/CCCC(=O)Nc2nnc(s2)CCCCc2nnc(s2)C1
InChIKey: UZZWKJSVPUJSOY-HNQUOIGGSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 511.67, ALogP 4.76, HBA 9, HBD 1, PSA 106.96, QED 0.43
Compound (SMILES): O=C(O)C1CNc2ccccc2O1
InChIKey: VNTNLTOJGXENIZ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 179.17, ALogP 0.94, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): COCCOC(=O)N1CCc2nc(C3(NC(=O)c4ccc(Cl)cc4)CCC3)ccc21
InChIKey: GYYKXPGKHSTVRT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 429.9, ALogP 3.69, HBA 5, HBD 1, PSA 80.76, QED 0.71
Compound (SMILES): COc1cc(C=O)cc(OC)c1OCc1cn(Cc2cc(=O)c(O)co2)nn1
InChIKey: BSCSMINYQBHZKZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA as substrate by ELISA
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 387.35, ALogP 1.39, HBA 10, HBD 1, PSA 125.91, QED 0.57
Compound (SMILES): CCOC(=O)c1ccnc(-c2ccn(C)n2)c1
InChIKey: JGFNERMBAHHHNC-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 231.25, ALogP 1.66, HBA 5, HBD 0, PSA 57.01, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc(OCc2ccccc2)c1)C(=O)O
InChIKey: WYXILFXOJHCERF-WQDHEDKLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1621.91
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOCc1ccccc1Cl
InChIKey: YVTWZRJSPWIGDT-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 295.73, ALogP 2.97, HBA 5, HBD 0, PSA 70.19, QED 0.47
Compound (SMILES): O=C1NCc2ccc(F)cc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIKey: YQQOIAWTXHSYGP-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 435.43, ALogP 2.11, HBA 6, HBD 2, PSA 78.32, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(Cl)cc1Cl
InChIKey: LGQGBWCQFFQNEU-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 455.75, ALogP 5.7, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AFDRPMSXUAAFLL-XAJDFITESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 903.1, ALogP -1.27, HBA 13, HBD 10, PSA 292.55, QED 0.05
Compound (SMILES): Cc1c(-c2ccc(NC(=O)c3c(F)cccc3Cl)cc2)cccc1-c1nn(C)c(=O)o1
InChIKey: QWKUOKJLHOMZRY-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of PHA-stimulated IL2 secretion in human Jurkat T cells preincubated for 10 mins followed by PHA addition and measured after 20 to 24 hrs by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.86, ALogP 5.06, HBA 5, HBD 1, PSA 77.13, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OCc5cn([C@@H]6CC[C@@]7(C)[C@@H](C6)C[C@H](O)[C@@H]6[C@@H]7CC[C@]7(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]67)nn5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RYYMSZKMZRLTKI-CECYNEGVSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of human NTCP-mediated [3H]-TCA uptake expressed in human HepG2 cells after 2 hrs
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1062.49
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: WTNRKFSHXGHJFJ-NRFANRHFSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 511.43, ALogP 4.73, HBA 5, HBD 2, PSA 92.79, QED 0.47
Compound (SMILES): CN(Cc1ncc(Cl)n1C)c1ccc2sncc2c1
InChIKey: NGDDABZHSWGBIF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 292.8, ALogP 3.32, HBA 5, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(S)[nH]2)c1)N1CCOCC1
InChIKey: OVSJQTLOBDVQBO-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1870.21 nM (pChEMBL 5.730000019073486)
Descriptors: MW 326.4, ALogP 0.78, HBA 6, HBD 2, PSA 88.18, QED 0.81
Compound (SMILES): [N-]=[N+]=NCCOCCO
InChIKey: CGJFKQFYZOARRV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 131.14, ALogP 0.31, HBA 3, HBD 1, PSA 78.22, QED 0.25
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)[C@@H]1CCC[C@@H](N)C1)C(N)=O
InChIKey: NMODHQPGHBJSAC-UNTLHNNXSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 737.91, ALogP 2.44, HBA 7, HBD 10, PSA 254.33, QED 0.04
Compound (SMILES): CCCCc1oc2ccc(S(=O)(=O)NC)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: JEUSMMHSOCSSSZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 556.77, ALogP 6.59, HBA 6, HBD 1, PSA 88.85, QED 0.14
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc3c(c2)OCO3)C(=O)NC1=O
InChIKey: CUTWEHCUKIGMHI-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 338.32, ALogP 1.9, HBA 6, HBD 2, PSA 85.89, QED 0.83
Compound (SMILES): O=C1NCc2ccc(C(F)(F)F)cc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIKey: UYFWFVRYRCLNLG-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 485.44, ALogP 2.99, HBA 6, HBD 2, PSA 78.32, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)/C=C/c2ccc3c(c2)CCO3)cc1
InChIKey: SYCIWORSGGMZAP-KRXBUXKQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 296.39, ALogP 4.24, HBA 3, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(Nc3cn(C)nc3C)cn2)cc(C(F)(F)F)n1
InChIKey: JZXDEGLEWCFEOC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 463.46, ALogP 4.31, HBA 7, HBD 3, PSA 105.99, QED 0.48
Compound (SMILES): Cc1[nH]c(C(=O)NC(C)c2cnn(C)c2)c(C)c1Cc1ccc(C(F)(F)F)nc1
InChIKey: GAIMUXFGKOHIPU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.42, ALogP 3.86, HBA 4, HBD 2, PSA 75.6, QED 0.68
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: PBJMGYJAKOSSSQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 491.95, ALogP 5.56, HBA 7, HBD 2, PSA 69.21, QED 0.47
Compound (SMILES): O=C(N/C=C/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: VYZVVTOUXGSFKX-IGAJHJTCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.53, ALogP 4.02, HBA 7, HBD 3, PSA 118.65, QED 0.45
Compound (SMILES): Clc1cnc(CNc2cc3cnsc3cc2Cl)s1
InChIKey: ISPLTCNFOGMNIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 316.24, ALogP 4.67, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1ccc2cc(/C=N/n3c(=S)[nH]nc(Cc4cc(OC)c(OC)c(OC)c4)c3=O)c(O)nc2c1
InChIKey: YRXUTRCJAKQRSC-BRJLIKDPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 509.54, ALogP 3.06, HBA 11, HBD 2, PSA 133.08, QED 0.27
Compound (SMILES): COc1c(C)cc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1C
InChIKey: XUUJMZJAQBXROZ-IZZDOVSWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 366.46, ALogP 4.74, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)NCC4CCNCC4)[nH]c3c2)cc1
InChIKey: WEGCCPFCAZRGPM-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.46, ALogP 3.57, HBA 3, HBD 3, PSA 66.15, QED 0.65
Compound (SMILES): CCOC(=O)c1cccc(Nc2cc3nc(SC4CCNCC4)ccc3cn2)c1
InChIKey: UYLCQWVGQCTRKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length human CDK5 (1 to 292 residues)/p25 expressed in baculovirus expression system using FL peptide 29 as a substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins in the presence of ATP by mobility shift assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 408.53, ALogP 4.39, HBA 7, HBD 2, PSA 76.14, QED 0.59
Compound (SMILES): O=S(=O)(CC1CCCCO1)Nc1ccc(-c2ccc(F)cc2N2CCCCC2)nn1
InChIKey: CPDZTLHIHGENET-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 434.54, ALogP 3.58, HBA 6, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(S(C)(=O)=O)cc2)nc2c1CCCC2
InChIKey: UXNIGZVYWOLHFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.55, ALogP 4.78, HBA 7, HBD 1, PSA 104.97, QED 0.6
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2)c1
InChIKey: MZWRJTXPNXCLMU-OYRHEFFESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 550.68, ALogP 4.37, HBA 8, HBD 1, PSA 102.88, QED 0.44
Compound (SMILES): CCOC(=O)C(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(C)C
InChIKey: JICGEWOPMVTEAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 328.39, ALogP 1.11, HBA 5, HBD 2, PSA 115.56, QED 0.6
Compound (SMILES): O=C(CSc1nc2cc(Oc3ccc4ccccc4c3)c(Cl)cc2[nH]1)Nc1ccc(C(=O)O)cc1
InChIKey: FWMPLMANRSBOML-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as inhibition constant using pNPP as substrate by spectrophotometric analysis
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 503.97, ALogP 6.59, HBA 5, HBD 3, PSA 104.31, QED 0.22
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C)CC4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: VEDWRPNOJNKGOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 548.55, ALogP 3.68, HBA 9, HBD 1, PSA 111.35, QED 0.39
Compound (SMILES): O=C(C=CNc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1
InChIKey: PHUMYQNRXCNYAI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 365.44, ALogP 5.35, HBA 4, HBD 1, PSA 46.92, QED 0.37
Compound (SMILES): COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)c1
InChIKey: VXELOHCKXQHQRO-JLCFBVMHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 581.01, ALogP 3.01, HBA 10, HBD 3, PSA 147.39, QED 0.27
Compound (SMILES): NCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: HMIUXJGHPCQJBZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14 receptor expressed in CHO cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 509.49, ALogP 4.4, HBA 6, HBD 3, PSA 123.13, QED 0.3
Compound (SMILES): CCOP(=O)(/C=C/C(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: NICUQVPQDBOIPE-PMSYGICFSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 869.99, ALogP 7.67, HBA 12, HBD 3, PSA 178.21, QED 0.09
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@H]1C(N)=O
InChIKey: QPLXJKASOQQIDO-XJIZABAQSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1184.39
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(OC(C)C)cc1
InChIKey: XCRRMDGVURVBFB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.37, ALogP 2.85, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): CCOC(=O)/C=C/c1ccncc1-c1ccc2[nH]ccc2c1
InChIKey: YYRZJQJCNDIBTI-GQCTYLIASA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 292.34, ALogP 3.81, HBA 3, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): COc1cc(Br)c(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: ZUVWYBHOMFFIDT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 498.83, ALogP 5.13, HBA 6, HBD 0, PSA 74.08, QED 0.5