lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(NC(=O)/C=C/c3ccccc3)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: KTYNZTBHYRXPMV-WUKNDPDISA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 515.62, ALogP 6.19, HBA 6, HBD 3, PSA 92.07, QED 0.22
Compound (SMILES): O=C(NC1CCN(Cc2cc(F)cc(F)c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: LMLGVRMIEOPIKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 33480 nM (pChEMBL 4.46999979019165)
Descriptors: MW 503.55, ALogP 4.74, HBA 4, HBD 3, PSA 90.12, QED 0.35
Compound (SMILES): CC(C)n1nc(N)nc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2
InChIKey: HACNNPZTQXJOLZ-NSHDSACASA-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 PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.107 nM (pChEMBL 9.970000267028809)
Descriptors: MW 397.44, ALogP 1.62, HBA 9, HBD 2, PSA 136.1, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1cc(F)cc(F)c1
InChIKey: JZOIPLRHDZPXJN-BUCZBDGVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 590.65, ALogP 5.55, HBA 5, HBD 2, PSA 101.57, QED 0.21
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(C)=O)n1
InChIKey: QVOPCMBYTSRMTG-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.29, ALogP 0.78, HBA 5, HBD 2, PSA 92.67, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CCSSCC[C@H](C(N)=O)NC1=O
InChIKey: MWUXCBIVLGSGOO-INFFCAIZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1243.53
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C/c4cnc5ccccc5c4N4CCCC4)c3)cc2C(F)(F)F)CC1
InChIKey: GHDWTZHSNPEKEJ-VAWYXSNFSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 599.7, ALogP 7.02, HBA 5, HBD 1, PSA 51.71, QED 0.25
Compound (SMILES): Fc1cccc(-c2nnn3c2COC2CN(Cc4ccccc4)CC23)c1
InChIKey: XUDWTQIZHUWYLB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.4, ALogP 3.04, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): N#Cc1ccc(/C=C/CN(CCCCC(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: UESOHAQVIVTBMQ-GAAWRDILSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.55, ALogP 1.17, HBA 11, HBD 4, PSA 183.64, QED 0.27
Compound (SMILES): CC(C(=O)Nc1ccc(Oc2cnc(F)cc2Cl)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
InChIKey: QTLDRMTVXMRUSU-FQNRMIAFSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Antagonist activity at human MRGPRX2 expressed in HEK293 cells co-expressing mouse Galpha15 assessed as inhibition of Cortistatin-14 induced Ca2+ mobilization preincubated for 30 mins followed by Cortistatin-14 addition by FLIPRtetra-calcium mobilization assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 507.9, ALogP 4.2, HBA 6, HBD 2, PSA 100.21, QED 0.49
Compound (SMILES): COC(=O)[C@H](Cc1ccc(C)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: HNMAHTYIVGTSJW-DEOSSOPVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 channel transfected in HEK293 cells assessed as inhibition of calcium currents by Fluo-4 NW dye based fluorimetric assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 373.5, ALogP 4.78, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CC1(N)CCN(c2nc(N)c(Sc3cccc(Cl)c3Cl)c3nn[nH]c23)CC1
InChIKey: LXOJRVRCVBDSPF-UHFFFAOYSA-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 = 38150 nM (pChEMBL 4.420000076293945)
Descriptors: MW 424.36, ALogP 3.71, HBA 7, HBD 3, PSA 109.74, QED 0.59
Compound (SMILES): CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2c[nH]c3ccc(Cl)cc23)N1C(=O)N1CCNC(=O)C1
InChIKey: OVNGEJRHHJULAD-AJQTZOPKSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal TEV/GST-fused human MDM4 (22 to 110 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration microcalorimetry method
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 699.16, ALogP 4.85, HBA 7, HBD 4, PSA 187.49, QED 0.15
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCC(=O)NO)c4)nc3c2)c1
InChIKey: TUROCKLLRJURKA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.61, ALogP 3.54, HBA 10, HBD 3, PSA 126.66, QED 0.19
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: OTUDCPUMJPNZRR-OWYCYUENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): CNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: XHGOUJUCYUYWRN-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 656.62, ALogP 4.98, HBA 8, HBD 3, PSA 123.16, QED 0.26
Compound (SMILES): N#Cc1ccc(-n2ccc(CNC(=O)c3ccc(F)cc3)n2)cc1C(F)(F)F
InChIKey: MGCZCCOTJQHOLG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.32, ALogP 3.83, HBA 4, HBD 1, PSA 70.71, QED 0.69
Compound (SMILES): CC(C)n1cc(C#N)c2cc(-c3nccc(O)n3)ccc21
InChIKey: TZLZDYRFFXLMRX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 278.32, ALogP 3.26, HBA 5, HBD 1, PSA 74.73, QED 0.78
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccco2)cc1)c1ccccc1
InChIKey: IJUSQHGCLSCLBK-QDLLFRBVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 491.55, ALogP 6.2, HBA 5, HBD 1, PSA 88.58, QED 0.28
Compound (SMILES): NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2)C1CC1
InChIKey: NZDUMFRYZCPIIG-HOCLYGCPSA-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 PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 451.41, ALogP 2.51, HBA 7, HBD 2, PSA 111.71, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CHKGYEDJIQOLBJ-FWOYJKSFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 1950.33
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@@H]6O)n4)cc3Cl)CC2)CC1
InChIKey: APDFRGIBBFMHRS-OLKYXYMISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 565.5, ALogP 2.65, HBA 10, HBD 2, PSA 95.45, QED 0.54
Compound (SMILES): Cc1ccnc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)n1
InChIKey: CNXNUEWCCVCNSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.35, ALogP 1.9, HBA 7, HBD 1, PSA 95.4, QED 0.54
Compound (SMILES): N#Cc1ccc(CCCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: FEJNYOPRYLVGMR-GMDRLUGNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 510.56, ALogP -0.36, HBA 12, HBD 5, PSA 209.66, QED 0.22
Compound (SMILES): Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1
InChIKey: QUDAAAGCJFIIKZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 269.34, ALogP 2.64, HBA 3, HBD 1, PSA 42.15, QED 0.91
Compound (SMILES): c1ccc(-c2ccc(Cc3nnc(CCc4c[nH]c5ccccc45)n3CCCc3c[nH]cn3)cc2)cc1
InChIKey: KKLWWPNAIGNREY-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.62, ALogP 6.16, HBA 4, HBD 2, PSA 75.18, QED 0.24
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CN(C)C(=O)N3)ccc1F
InChIKey: UQXHNDHWFYISEE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.39, ALogP 2.91, HBA 3, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): S=c1n(CCCCCCN2CCN(c3cccc(Cl)c3)CC2)c2cccc3c2n1CCC3
InChIKey: SBPCXDBPVMPZQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human full length D2L receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 469.1, ALogP 6.15, HBA 5, HBD 0, PSA 16.34, QED 0.29
Compound (SMILES): COc1cc2nc(NCCCCCC(=O)NO)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: RZQMLTKBWRSHHE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infection system using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 446.55, ALogP 2.63, HBA 9, HBD 4, PSA 120.87, QED 0.23
Compound (SMILES): Cn1c(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)nc2ccc(C(=O)O)nc21
InChIKey: ZFDHZDONBOMVLZ-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins in presence of BETP by BETP sensitized time-resolved fluorescence assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 509.97, ALogP 4.81, HBA 7, HBD 1, PSA 93.37, QED 0.38
Compound (SMILES): COc1cc(CN2CCN(c3ccc(-c4ccc5[nH]c6nccc(-c7ccc(Cc8ccccc8)cc7)c6c5c4)cc3)CC2)cc(OC)c1OC
InChIKey: NCWCDZDSEFWPQC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged ALK L1196M mutant (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 674.85, ALogP 8.99, HBA 6, HBD 1, PSA 62.85, QED 0.16
Compound (SMILES): CCC(=O)N(CCc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: UBULXTPGPIWFHA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 350.51, ALogP 4.13, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): C#CCCOC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: YSQFLGUMHGGJIA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 516.4, ALogP 6.01, HBA 4, HBD 1, PSA 71, QED 0.32
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3c(F)cc(F)cc3c(=O)n2-c2cccnc2)N1c1nc(N)nc(N)c1C#N
InChIKey: YFDIBVRUOCPNFT-GTNSWQLSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal His6-tagged recombinant full length human PI3Kgamma expressed in baculovirus infected Sf21 insect cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 475.46, ALogP 2.61, HBA 10, HBD 2, PSA 152.63, QED 0.46
Compound (SMILES): O=C1C[C@H](C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)c(C(F)(F)F)c2)CN1
InChIKey: XJXRTLFZLXTGAR-WHUIICBVSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.8 channel stably expressed in HEK293 cells assessed as sodium current flow at holding potential of -90mV by whole-cell voltage clamp assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 431.24, ALogP 4.35, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)c1ccnc(-c2ccc(C(=O)N3CCNCC3)cc2)c1
InChIKey: GTJWVRJZSOLXCD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.46, ALogP 3.05, HBA 4, HBD 2, PSA 74.33, QED 0.72
Compound (SMILES): OCCOc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1
InChIKey: HRCKLYFDWWYCLS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.46, ALogP 3.29, HBA 5, HBD 2, PSA 57.62, QED 0.67
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(C)c(C)c2)n1
InChIKey: OGCAOFWQZZTGRS-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.41, ALogP 2.7, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cccc(CC)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: ITEJXUIHAKOHBA-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.4, ALogP 6.84, HBA 5, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): O=C(COc1ccc2c(c1)CCCN2C(=O)CCl)NCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: FFDCUOYHHZSVET-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 801.36, ALogP 5.77, HBA 7, HBD 2, PSA 145.01, QED 0.1
Compound (SMILES): COc1cc(O)c2c(c1C(=O)C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIKey: OVWNISZEDGSZTK-OAHLLOKOSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.53, ALogP 4.83, HBA 6, HBD 1, PSA 89.9, QED 0.55
Compound (SMILES): CCCCCCN1CC(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1=O
InChIKey: PHNLEJUPKXESEM-CKCVZSQNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1020.23
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccc4ccccc4c3)c(N)n2)CC1
InChIKey: QTVZMZXDVSZIKT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 365.51, ALogP 3.68, HBA 6, HBD 2, PSA 81.06, QED 0.74
Compound (SMILES): CCC[C@H](c1cccc(C(=O)N[C@H]2CCOc3ccccc32)c1)N1C(=N)NC(CC)(CC)CC1=O
InChIKey: VRULKACKCWLXKD-XZOQPEGZSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of Plasmodium falciparum 3D7 HA-glms-tagged PMX using DABCYL-HSFIQEGKEE-EDANS as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 476.62, ALogP 5.1, HBA 4, HBD 3, PSA 94.52, QED 0.49
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccccc3F)c2=O)CC1
InChIKey: NWKNNVSPNNEUQY-CYWCHRQTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from recombinant human CB1 receptor expressed in CHO cells membrane incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN(C)C)nc4)cc3c21
InChIKey: FBYDIXCPNMJMEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.53, ALogP 3.86, HBA 7, HBD 0, PSA 65.18, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(N)=O
InChIKey: FJTHPSNEJUPLEQ-YQUUYLAGSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1373.71
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C(N)=O)cc2)c1OC
InChIKey: ADHZSGRTYJGYQC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 503.52, ALogP 2.29, HBA 8, HBD 5, PSA 177.43, QED 0.3
Compound (SMILES): O=C(OCCN1CCCCC1)c1cc2ccccc2n1Cc1ccccc1
InChIKey: UCVXFKDUGJBZCH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-src (unknown origin)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 362.47, ALogP 4.33, HBA 4, HBD 0, PSA 34.47, QED 0.61
Compound (SMILES): CC(C)=CCc1cc(/C=C2\OC(=O)C(c3cc(CC=C(C)C)c(O)cc3O)=C2O)ccc1O
InChIKey: IAHWCROWFXOMDG-MSXFZWOLSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of human recombinant GOT1 using aspartic acid and alpha-ketoglutaric acid as substrates incubated in presence of MDH1 and NADH
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 448.52, ALogP 5.69, HBA 6, HBD 4, PSA 107.22, QED 0.33
Compound (SMILES): CC(C)C[C@@H](N)c1cc(C#N)c2cc(-c3ccncc3)ccc2n1
InChIKey: FMNWOBLAZAYOSG-GOSISDBHSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 316.41, ALogP 4.21, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): Cc1cc(Oc2ccccc2)ccc1NC(=O)c1c(O)nn2ccccc12
InChIKey: QXPSKAMFHCMMIG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.39, ALogP 4.39, HBA 5, HBD 2, PSA 75.86, QED 0.57
Compound (SMILES): CCN(c1cc(-c2ccc(NC(=O)CCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: GGRMENOALGOIDQ-DYVQZXGMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using H3-derivede peptide (21 to 44) as substrate incubated for 60 min in presence of SAM by MTase-Glo assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1074.75
Compound (SMILES): O=C1/C(=C/c2cccc(Br)c2)CCc2ccc(O)cc21
InChIKey: HXJXCTZRQMTASX-MDWZMJQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 329.19, ALogP 4.37, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CONC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: TVXRSOMZPLVDMH-PRDVQWLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C] labeled AMG accumulation incubated for 15 mins
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 472.97, ALogP 2.89, HBA 7, HBD 4, PSA 96.11, QED 0.39
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCCCCOc2cc(-c3scnc3C)ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)CC1
InChIKey: ZAGCLFXBHOXXEN-JPTLTNPLSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to 6His-tagged human BRD9 bromodomain (134 to 239 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 995.23, ALogP 6.03, HBA 14, HBD 3, PSA 180.69, QED 0.08
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cc(F)c(F)c(F)c3)n2)c1
InChIKey: PEGXJGXDKILQHF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 490.92, ALogP 4.38, HBA 6, HBD 4, PSA 90.97, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: GFTGKEAIWNYGRR-AXEWLHQSSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to recombinant HER2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 7595 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1274.54
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CNC4CC4)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
InChIKey: DOJSODPNZWPNBR-PPRPKMEESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 0.01 to 30 uM using dextromethorphan as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481, ALogP 2.9, HBA 6, HBD 2, PSA 90.46, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChIKey: LOMJAVWRNQEMKZ-STZQEDGTSA-N
Target: Cytochrome P450 3A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05183
Assay: Inhibition of CYP3A2 in rat liver microsomes using midazolam as substrate
Measurement: Ki = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 487.59, ALogP 4.16, HBA 7, HBD 3, PSA 113.68, QED 0.3
Compound (SMILES): CC1(N)CCN(c2nc3[nH]nc(-c4ccccc4)c3c(=O)[nH]2)CC1
InChIKey: GBCOXOBOMNUAAO-UHFFFAOYSA-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.39, ALogP 1.63, HBA 5, HBD 3, PSA 103.69, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC(C(=O)O)(c2ccc(OC)cc2)CC1
InChIKey: WZFZVGUXQHXMTJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of GST-tagged human MLL1 (1147 to 1203 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 289.33, ALogP 1.83, HBA 3, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): N#Cc1cncc(COc2cc(Oc3ncnc4c(-c5ccc6c(c5)OCCO6)cccc34)c(Cl)cc2CNCCO)c1
InChIKey: ZVTWBHZCWJCRRH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 12.18 nM (pChEMBL 7.909999847412109)
Descriptors: MW 596.04, ALogP 5.44, HBA 10, HBD 2, PSA 131.64, QED 0.2
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2c(c1)CN(C)C(=O)N2
InChIKey: GLYWKRREIDSNCV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 347.4, ALogP 2.47, HBA 4, HBD 2, PSA 87.74, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)nn2Cc2cc(F)c(F)c(F)c2)cc1
InChIKey: ZYYFTSVEOBYSQW-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated in presence of IBMX by cAMP-glo assay
Measurement: IC50 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.33, ALogP 3.61, HBA 4, HBD 2, PSA 84.22, QED 0.65
Compound (SMILES): COC(=O)C1CN(c2nc(-c3cccc4[nH]ccc34)nc3ccc(-c4ccnn4C)cc23)CCO1
InChIKey: ZKEUTNJKLSTHNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.52, ALogP 3.56, HBA 8, HBD 1, PSA 98.16, QED 0.4
Compound (SMILES): COc1cccc2c(NC3CCN(C)CC3)cc(N3CCCN(C)CC3)nc12
InChIKey: SDYIFGCLZHRFMU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using biotinylated peptide/SAM as substrate incubated for 1 hr by AlphaLisa assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.54, ALogP 2.89, HBA 6, HBD 1, PSA 43.87, QED 0.88
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1cc(F)c(Cl)cc1N3
InChIKey: AUQWYJACINWNEL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.81, ALogP 3.96, HBA 7, HBD 1, PSA 74.73, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(OCC(=O)OCC)c1
InChIKey: PISZURKEVBXQNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells by luciferase/beta-galactosidase reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 390.61, ALogP 7.26, HBA 3, HBD 0, PSA 35.53, QED 0.2
Compound (SMILES): COC(=O)/C=C/C(=O)NNC(=O)CCc1ccc(NC(C)=O)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: FZMLPSFLSHMUFI-WXWBBQJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease expressed in Escherichia coli BL21 (DE3) using Z-LRGG-AMC/Z-RLRGG-AMC as substrate preincubated for 30 mins by enzymatic assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 530.58, ALogP 3.1, HBA 6, HBD 4, PSA 142.7, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CCCn2[se]c3ccccc3c2=O)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: WHERELHRQKRTGQ-OHDPMZIGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 424 residues) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1273.41
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)CCc3cccc(-c4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: OTHZCKVCMMTCRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HCT-116 cells transfected with TOPFlash luciferase reporter plasmid assessed as reduction in TCF/LEF transcriptional activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.59, ALogP 5.57, HBA 4, HBD 2, PSA 64.26, QED 0.33
Compound (SMILES): COc1cc2ccn(C/C=C/C(=O)NCCC(C)C)c(=O)c2cc1OC
InChIKey: OLDBMIBYBKUNPK-AATRIKPKSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteosome beta2c subunit (unknown origin) assessed as substrate hydrolysis using Boc-Leu-Arg-Arg-AMC as fluorogenic substrate at 100 uM
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.44, ALogP 2.74, HBA 5, HBD 1, PSA 69.56, QED 0.74
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: QIWLIWYECNXIDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 321.79, ALogP 2.54, HBA 4, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): O=C(O)CCCCCn1[se]c2ccccc2c1=O
InChIKey: UVYBIEOWLDKAKN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 312.23
Compound (SMILES): CCn1c2ccccc2c2cc(/C=C/c3ccc(NC(=S)NCCN4CCCC4)cc3)ccc21
InChIKey: QWKCJRVELMKAKZ-MDZDMXLPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate incubated for 30 mins by Ellman's method
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 468.67, ALogP 6.37, HBA 3, HBD 2, PSA 32.23, QED 0.24
Compound (SMILES): O=C(Nc1cc(Oc2ccncc2)cc(Oc2ccc(F)cc2)c1)Nc1cc(Cl)nc(Cl)c1
InChIKey: HRGNCTJAIGFXBV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 8.76 nM (pChEMBL 8.0600004196167)
Descriptors: MW 485.3, ALogP 7.15, HBA 5, HBD 2, PSA 85.37, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: AYVROKDKLZAEDG-NHAURYCGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 819.02, ALogP 3.8, HBA 8, HBD 6, PSA 192.19, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2cccc(-c3ccccc3)c2)[C@@H](O)[C@H]1O
InChIKey: BUIVEWXRBDMTJR-CIPJCTFPSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 533.59, ALogP 1, HBA 11, HBD 5, PSA 185.87, QED 0.2
Compound (SMILES): Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)cn3)cc2)c1
InChIKey: FMTLECFLQCXJHV-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity Assay: Plasma kallikrein inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.53, ALogP 3.55, HBA 7, HBD 2, PSA 103.65, QED 0.39
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc2ccccc12
InChIKey: VQAVYVVTOPUWOV-PGMHBOJBSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 418.47, ALogP 6.12, HBA 4, HBD 2, PSA 82.35, QED 0.29
Compound (SMILES): CC1(C)C(=O)N(c2ccc(N3CC(O)(CNC4CCOCC4)C3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIKey: KXZYNHGVTXUZKN-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity against human PTHR1 expressed in CHO-K1 cells assessed as reduction in PTH induced cAMP level incubated for 30 mins in presence of IBMX by cAMP assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 567.52, ALogP 5.33, HBA 6, HBD 2, PSA 77.93, QED 0.43
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cc(NC(=O)c2ccc(F)cc2)ccc1Br
InChIKey: AWNNBYDEVDUCRR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 512.42, ALogP 5.61, HBA 3, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): CCCC1CNCc2c1[nH]c(=O)c(C#N)c2-c1ncc(CC)s1.Cl
InChIKey: HLXCLMHVBLSAIB-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 328.44, ALogP 2.92, HBA 5, HBD 2, PSA 81.57, QED 0.9
Compound (SMILES): C#Cc1cc(C#Cc2ccc3ncn(-c4ccnc(N)n4)c3c2)ccn1
InChIKey: BSKLLKWKOHJINB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of His6-tagged human NIK (330 to 680 residues) S549D mutant expressed in baculovirus-infected Sf9 cells incubated for 30 mins in presence of ATP by ADP-GloTM assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 336.36, ALogP 2.17, HBA 6, HBD 1, PSA 82.51, QED 0.54
Compound (SMILES): CCCCCCCCc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C(=O)O)cc1
InChIKey: SGXPKENGJLCDRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant human N-terminal GST-tagged PLK1-PBD (367 to 603 end residue) expressed in Escherichia coli using MAGPMQS[pT]PLNGAKK as substrate incubated for 45 mins by fluorescence polarization assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 398.46, ALogP 5.45, HBA 4, HBD 2, PSA 109.54, QED 0.3
Compound (SMILES): CCC(=O)N(Cc1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: YCHKNNOXELVUGC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.95, ALogP 4.79, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)c2)c(OC)c1
InChIKey: CGONTYBKIBJCCD-HKBQPEDESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to N-terminal MRGS(His)6GSDDDDK-tagged Matriptase (unknown origin) expressed in Escherichia coli assessed as inhibition constant using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 676.84, ALogP 3.73, HBA 7, HBD 4, PSA 167.15, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1C(F)(F)F
InChIKey: KRTRZQUAAIDRQK-ZEQRLZLVSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 654.13, ALogP 2.97, HBA 5, HBD 5, PSA 145.5, QED 0.19
Compound (SMILES): C[N+]1(C)CCCC(Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: FREZKXBSCDYIDS-ASTDGNLGSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): COc1ncc(-c2cc(OCCN(C)c3ncc(C(=O)NO)cn3)c3nc(N)nc(C)c3c2)cc1C
InChIKey: UZXOONCOOUUMBC-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) expressed in baculovirus expression system using L-alpha-phosphatidylinositol as substrate by luminescence assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 490.52, ALogP 2.32, HBA 11, HBD 3, PSA 161.5, QED 0.25
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCC(C(=O)NCC#N)CC1
InChIKey: GJWCKUNYEHKJFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 313.37, ALogP 0.66, HBA 6, HBD 2, PSA 100.94, QED 0.8
Compound (SMILES): CON(C)C(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: OGHXFQYZWPYGTI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 457.53, ALogP 4.17, HBA 7, HBD 2, PSA 92.51, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCC4)cc3F)c2cc1OC
InChIKey: SOQIILNVAHBGEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 505.55, ALogP 5.33, HBA 8, HBD 2, PSA 99.53, QED 0.33
Compound (SMILES): CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1C
InChIKey: PUYYKYHFODSMQI-KGENOOAVSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 493.61, ALogP 4.92, HBA 7, HBD 1, PSA 84.66, QED 0.35
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCNCCO
InChIKey: DJZGVKQMRVQDPK-GBAJDQEWSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.62, ALogP -0.44, HBA 8, HBD 7, PSA 178.8, QED 0.13