lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccc(Cl)cc32)cc1
InChIKey: FFSTVYVJBPAQFL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.82, ALogP 3.8, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): Fc1ccc2c(-c3ccc4nnn(CCN5CCNCC5)c4c3)c[nH]c2c1
InChIKey: NWBMXBXPSXUWBK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 364.43, ALogP 2.62, HBA 5, HBD 2, PSA 61.77, QED 0.58
Compound (SMILES): Cl.Nc1cccc2c(C(=O)NCc3ccccc3)cccc12
InChIKey: SCZNMMURUAMNIY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 276.34, ALogP 3.35, HBA 2, HBD 2, PSA 55.12, QED 0.72
Compound (SMILES): O=C(N[C@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)C1CC1
InChIKey: UCDYNGLJIDIKMB-OOJLDXBWSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 381.43, ALogP 2.21, HBA 6, HBD 2, PSA 83.92, QED 0.83
Compound (SMILES): COc1ccc2c(c1)C(CCN1CCOCC1)C(C)N2C(=O)c1cccc(Cl)c1Cl
InChIKey: RBNMBONHKHXEKE-UHFFFAOYSA-N
Target: Mucolipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU1
Assay: Inhibition of human TRPML1deltaNC-YFP expressed in HEK293 cells stimulated with ML-SA1 for 200 secs followed by incubation for 200 secs with compound and measured by Fura-2AM dye based single cell Calcium imaging assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 449.38, ALogP 4.86, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cnn12
InChIKey: NMDVARAMHFVDHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 388.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.44, ALogP 0.75, HBA 7, HBD 4, PSA 168.78, QED 0.46
Compound (SMILES): C=CC(=O)N1CCCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c(C(N)=O)n1N
InChIKey: SDCPAPOICCETQO-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 501.59, ALogP 3.2, HBA 7, HBD 3, PSA 149.23, QED 0.33
Compound (SMILES): O=C(NO)c1ccccc1Nc1nc(Nc2ccc(OCCN3CCOCC3)cc2)ncc1Cl
InChIKey: WRAMSBNOLWXIRV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 1.097 nM (pChEMBL 8.960000038146973)
Descriptors: MW 484.94, ALogP 3.45, HBA 9, HBD 4, PSA 120.87, QED 0.27
Compound (SMILES): CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N(C)C)nccn23)n1
InChIKey: PLILNLDCVRFBMR-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1 epsilon expressed in baculovirus infected Sf9 cells using RRKHAAIGSpAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.45, ALogP 3.78, HBA 7, HBD 0, PSA 59.21, QED 0.4
Compound (SMILES): Cc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: DIHJQOKOOZCBRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 968.75 nM (pChEMBL 6.010000228881836)
Descriptors: MW 686.75, ALogP 6.91, HBA 6, HBD 3, PSA 133.24, QED 0.16
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3ccc(N4CCN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)CC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: RJRNVKXQTFYPOB-DNAHZZCBSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human partial length EP300 (A1040 to G1161 residues) expressed in bacterial expression system by BromoELECT assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1013.32
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2cc(F)cc(F)c2)CC1
InChIKey: NWFBPKBPOKYCMH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 427.42, ALogP 4.47, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(OC)cc3)cccc21
InChIKey: CBNVEKPSVZVRLP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 323.46, ALogP 4.2, HBA 3, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1(c2ccc3c(c2)CCN3c2ccccn2)CCC1
InChIKey: YBFICBBAQIJQTP-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 403.91, ALogP 5.49, HBA 3, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): CN1C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccccc1
InChIKey: LXZOUGCJBNVKAK-XKIFMCPMSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 1176.37
Compound (SMILES): Cl.Nc1cccc2c(S(=O)(=O)Nc3ccccc3)cccc12
InChIKey: IQJUFMCVDUEPGY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.37, ALogP 3.22, HBA 3, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): Cn1cc2cccc(-c3cc(F)c(CN4Cc5cnn(CC6CCCO6)c5C4=O)c(F)c3)c2n1
InChIKey: FKZKJTOVTJPBRB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 463.49, ALogP 4.05, HBA 6, HBD 0, PSA 65.18, QED 0.45
Compound (SMILES): Cc1ccc(-c2cc3occ(CNCCCCCN)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: GXZVGVGPQQOQJP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.56, ALogP 6.17, HBA 4, HBD 2, PSA 74.98, QED 0.32
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3OC)C(=O)NC2=O)cc1OC
InChIKey: XNHQSWIDSXSZBR-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 354.36, ALogP 2.19, HBA 6, HBD 2, PSA 85.89, QED 0.77
Compound (SMILES): N#Cc1ccc(-c2cc3c(CN4CCC(N)C4)coc3cc2-c2cc(F)cc(F)c2)cc1
InChIKey: RMTZLUPWTUGBFD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.47, ALogP 5.45, HBA 4, HBD 1, PSA 66.19, QED 0.47
Compound (SMILES): Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc2c1CCN2CCCN1CCC(O)CC1
InChIKey: YLGRDOJRZBIPJN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 696.29, ALogP 6.03, HBA 9, HBD 3, PSA 114.11, QED 0.13
Compound (SMILES): CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@@H](N)CC(C)C.Cl
InChIKey: PXFDVONNVFXYEP-MCJVGQIASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Direct inhibition of CYP3A4 in human hepatocytes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.47, ALogP 2.14, HBA 5, HBD 2, PSA 86.35, QED 0.71
Compound (SMILES): Cc1c2nc(C(=O)O)cc(Cl)c2cc2c(Cl)cc(C(=O)O)nc12
InChIKey: LLXHLQZJSVCSRH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 351.15, ALogP 3.79, HBA 4, HBD 2, PSA 100.38, QED 0.68
Compound (SMILES): CCOc1ccccc1C(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIKey: WCJHGOAYXSLVRJ-YDONVPIESA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.52, ALogP 3.51, HBA 7, HBD 2, PSA 93.15, QED 0.56
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5cccc(F)c5)s4)cnc3c2)cn1
InChIKey: PNQMNHOOOYLLRK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.44, ALogP 5.27, HBA 5, HBD 0, PSA 35.12, QED 0.43
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5ccc(OC)nn45)c3)cc2C(F)(F)F)CC1
InChIKey: TWDGYFACSVLNHX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 581.64, ALogP 5.07, HBA 8, HBD 2, PSA 87.03, QED 0.29
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BLWGMVWWARNRMV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.56, ALogP 3.37, HBA 4, HBD 4, PSA 118.42, QED 0.26
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: IQICLVVSOBZEBA-NSOVKSMOSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 688.74, ALogP 1.4, HBA 10, HBD 4, PSA 202.2, QED 0.1
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc3c(C(=O)NCC4CCNCC4)c[nH]c3c2)cc1
InChIKey: QNMZAUPLZFCYGX-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.54, ALogP 4.86, HBA 2, HBD 3, PSA 56.92, QED 0.6
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cnc3ccccc3c2)ccn1
InChIKey: KCZYGODQGFVRJB-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.45, ALogP 4.01, HBA 4, HBD 1, PSA 72.11, QED 0.58
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCCN4CCOCC4)cc(C(=O)NCC#N)cc3s2)c(Cl)c1Cl.Cl
InChIKey: RBPRMPXFSQQPIS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 537.43, ALogP 3.46, HBA 8, HBD 3, PSA 132.37, QED 0.38
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)/C=C/c1ccccc1
InChIKey: RAFMPQUGTWPMRU-HFMLBVIOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 2 uM measured after 72 hrs by CCK8 assay (Rvb = 0.51 uM)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 604.7, ALogP 5.31, HBA 9, HBD 0, PSA 114.43, QED 0.24
Compound (SMILES): NC(=O)C1CN(Cc2cccc([N+](=O)[O-])c2)c2ccccc2O1
InChIKey: DICXQDJAQVPOML-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.31, ALogP 1.85, HBA 5, HBD 1, PSA 98.7, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccncc1-c1ccc2ccccc2c1)NC1CC1
InChIKey: LHNXWCQZYRHKCS-JXMROGBWSA-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 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 314.39, ALogP 4.19, HBA 2, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): COc1ccccc1-c1n[nH]cc1N1CCNCC1
InChIKey: ZHHFTZVFFWFQPP-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 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): COc1cccc(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: NDXDTKKYWMJWOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: HQVNRYKTWPMSGZ-ADTQRWQWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombinant KRAS G12D mutant (1 to 169 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 582.66, ALogP 4.57, HBA 8, HBD 2, PSA 86.64, QED 0.33
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: RDJPYQPSKKRADR-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) expressed in human LNCaP cells assessed as suppression of pioglitazone-induced PPAR response element driven firefly luciferase activity measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 435.31, ALogP 4.45, HBA 3, HBD 3, PSA 91.42, QED 0.43
Compound (SMILES): Cc1cccc(Oc2cccc(CN3CCC(n4cc(C)c(=O)[nH]c4=O)CC3)c2)c1
InChIKey: VEUQBKXFERTJQH-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 405.5, ALogP 3.78, HBA 5, HBD 1, PSA 67.33, QED 0.7
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC2CCC2)ccc1-c1cnco1
InChIKey: PUKSLMJKWQJSNL-CQSZACIVSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 315.37, ALogP 2.81, HBA 5, HBD 2, PSA 90.38, QED 0.86
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(OCc3cccc(-c4ccccc4)c3)cc2)c1
InChIKey: BORMDYGVZQPASD-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 = 319 nM (pChEMBL 6.5)
Descriptors: MW 423.47, ALogP 5.88, HBA 3, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): CCOCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)nc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: CYACKGRXWPIXDR-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 498.92, ALogP 3.99, HBA 9, HBD 2, PSA 132.59, QED 0.33
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)Cc2nnc[nH]2)nn1C1CCCC1
InChIKey: PEULKBWQZVUUKD-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 521.67, ALogP 4.02, HBA 8, HBD 2, PSA 110.19, QED 0.39
Compound (SMILES): CCCNc1cnn(Cn2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: HHXKFEOBTAANKG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.39, ALogP 3.68, HBA 6, HBD 2, PSA 76.77, QED 0.64
Compound (SMILES): Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(CN4CCCCC4)nc23)c[nH]c1=O
InChIKey: ZALYOQFYJRNSPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 433.49, ALogP 3.16, HBA 7, HBD 2, PSA 105.2, QED 0.51
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccc(F)c(O)c2)ccn1
InChIKey: YZTYARVASTUYKD-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 363.39, ALogP 3.31, HBA 4, HBD 2, PSA 79.45, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: ZNLVTZJKIYFCOJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 334.4, ALogP 1.65, HBA 4, HBD 2, PSA 91.4, QED 0.87
Compound (SMILES): COc1ccccc1-c1cc(C)cc2c(=O)n(C)cnc12
InChIKey: PPWKCZLIHJETKB-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 280.33, ALogP 2.92, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/CC[C@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1
InChIKey: ARIXLKSWBLSTRC-ZBNJLOJRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated with substrate for 10 mins followed by enzyme addition and measured for 10 mins by absorbance based analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 386.49, ALogP 5.01, HBA 4, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): CCc1cc(Nc2nc(NCCc3ccccc3)nc3cccc(F)c23)n[nH]1
InChIKey: SKFBRLBWFBITTM-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.44, ALogP 4.45, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): CCC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: UJZUXSRRZFTERS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.49, ALogP 4.36, HBA 6, HBD 0, PSA 52.71, QED 0.38
Compound (SMILES): Cn1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc([C@H](O)c4ncccc4F)nc23)ccc1=O
InChIKey: DDIREYKBMODCCJ-HXUWFJFHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in CHO-K1 cells assessed as inhibition of cAMP accumulation preincubated for 30 mins followed by adenosine addition and measured for 30 mins by HTRF assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 461.43, ALogP 2.49, HBA 9, HBD 2, PSA 124.22, QED 0.42
Compound (SMILES): Cc1c(Nc2cc(-c3ccc(CNCCO)cc3)ccn2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: BLXVLUTTYTVAFZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.57, ALogP 5.32, HBA 6, HBD 3, PSA 75.64, QED 0.3
Compound (SMILES): C[C@H](NC(=O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1c1nnn[nH]1
InChIKey: GQWICNVHPKGCLV-HOCLYGCPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.46, ALogP 1.78, HBA 5, HBD 2, PSA 103.87, QED 0.69
Compound (SMILES): Cc1nc2cc(Cl)c(Cl)cc2n2cccc12
InChIKey: XSYYAKMJZHEOGW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 251.12, ALogP 4.1, HBA 2, HBD 0, PSA 17.3, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(=O)c1cccc(OCc2ccccc2)c1
InChIKey: RTMIZEUATSOXDX-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 392.41, ALogP 3.65, HBA 5, HBD 3, PSA 96.89, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(Cl)cc3)cc2-c2cccs2)cc1
InChIKey: UHJIFJNRYFABBN-CFRMEGHHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7178.9 nM (pChEMBL 5.139999866485596)
Descriptors: MW 485.98, ALogP 3.67, HBA 7, HBD 2, PSA 119.44, QED 0.32
Compound (SMILES): O=C(N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)c1nonc1C1CC1
InChIKey: HJIUUSYTQPKKHD-WMZOPIPTSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Inhibition of IL-17A in human HT-29 cells assessed as neutralization measured after 48 hrs by ELISA method
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 568.51, ALogP 3.74, HBA 8, HBD 2, PSA 130.55, QED 0.42
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cn1
InChIKey: YGBZGUKHTZEXAE-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 360.42, ALogP 2.87, HBA 5, HBD 1, PSA 81.34, QED 0.76
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]1CC[C@@H](N)C1)C(N)=O
InChIKey: CZXSIMNTCWVYQC-QPGXSWFSSA-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 723.88, ALogP 2.05, HBA 7, HBD 10, PSA 254.33, QED 0.04
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5ccc6cc[nH]c6c5)c4n3)cc2)CC1
InChIKey: STFJXIHVZCMTHO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 454.6, ALogP 5.73, HBA 6, HBD 2, PSA 60.08, QED 0.36
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CCC(O)C(C)(O)CCC=C(CO)CO
InChIKey: WKRJPYIEGCVPGF-NFKFNWMTSA-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 462.63, ALogP 4.09, HBA 6, HBD 5, PSA 110.38, QED 0.3
Compound (SMILES): NS(=O)(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: ULIGWIVYSYNUDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 294.11, ALogP 1.75, HBA 4, HBD 1, PSA 90.37, QED 0.81
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)C(=O)O
InChIKey: UIFYLBDURYCRCC-OPGUWZMBSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 290.36, ALogP 3.6, HBA 3, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(-c3ccc(F)cc3)cc2Cl)c1
InChIKey: LSQMYZTUXVBHJR-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.24, ALogP 5.17, HBA 3, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): O=C(O)CCCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: DDJKSJLVNKHDBZ-TZMRYXNNSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 451.48, ALogP 0.33, HBA 10, HBD 5, PSA 167.39, QED 0.3
Compound (SMILES): O=C(Nc1c(O)c2ccc(O)cc2oc1=O)c1cccc(OCc2ccccc2)c1
InChIKey: NAUUOTIMIAXMHJ-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 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 403.39, ALogP 4.04, HBA 6, HBD 3, PSA 109, QED 0.43
Compound (SMILES): NC(=O)C1CN(Cc2cccc(Br)c2)c2ccccc2O1
InChIKey: GYPMBPGUPMFWIY-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.21, ALogP 2.7, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): Cc1c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)oc2ccccc12
InChIKey: LVTJMPRUBFKDLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal GST-tagged recombinant human full length ASK1 expressed in baculovirus-infected Sf21 cells using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRF assay
Measurement: IC50 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.41, ALogP 4.23, HBA 6, HBD 1, PSA 85.84, QED 0.59
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCc2nn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c3c2C1
InChIKey: BYKVXOMUFGIIKS-RMKNXTFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 484.56, ALogP 3.22, HBA 6, HBD 2, PSA 108.96, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1[C@@H]1C[C@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: ZLBHXUMEHKLNDW-FXAWDEMLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.94, ALogP 4.74, HBA 4, HBD 2, PSA 63.35, QED 0.46
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)cccc2OCCc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: HMBWSNSOAJCGRF-MOPGFXCFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated KRAS G12C/C51S/C80L/C118S mutant (unknown origin) pretreated for 60 mins followed by recombinant SOS addition by SOS-catalyzed nucleotide exchange-based TR-FRET analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 603.1, ALogP 5.31, HBA 8, HBD 0, PSA 93.45, QED 0.29
Compound (SMILES): S=c1[nH]c2cccc(Cl)c2[nH]1
InChIKey: KQUTVWJWZYTKLM-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 184.65, ALogP 2.88, HBA 1, HBD 2, PSA 31.58, QED 0.61
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)N[C@H](Cc1cccc2ccccc12)C(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)O
InChIKey: QMMRLPSWPSDJFS-FKFMCLSGSA-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 = 1.01 nM (pChEMBL 9)
Descriptors: MW 1666.96
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCC(C)(C)C)c2C1=O
InChIKey: VUYMXSBPPJWEGG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 518.61, ALogP 3.16, HBA 6, HBD 2, PSA 111.81, QED 0.46
Compound (SMILES): CCCCOc1cc2c(cc1OCCCC)C(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2
InChIKey: NTFFWGNGHRAYSU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 499.64, ALogP 6.93, HBA 4, HBD 0, PSA 38.77, QED 0.3
Compound (SMILES): c1ccc(-c2ccc3c(Nc4ccc5scnc5c4)ccnc3c2)cc1
InChIKey: XNKMNBXGVDBVPN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.45, ALogP 6.26, HBA 4, HBD 1, PSA 37.81, QED 0.42
Compound (SMILES): C=CCc1c(-c2cccc(NS(=O)(=O)c3cccs3)c2)oc(=O)c2ccc(Cl)cc12
InChIKey: VORWHBBLFQJQJK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.96, ALogP 5.7, HBA 5, HBD 1, PSA 76.38, QED 0.38
Compound (SMILES): CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3cccc(F)c23)n[nH]1
InChIKey: KFXDAXMJWYLKDE-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.43, ALogP 4.59, HBA 5, HBD 3, PSA 78.52, QED 0.43
Compound (SMILES): CC(=O)NCCNCc1ncc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIKey: VIXDQQNVLWNXGE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 658.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 420.54, ALogP 3.24, HBA 5, HBD 2, PSA 74.33, QED 0.58
Compound (SMILES): COc1ccn(-c2ccc(N3CCN(CCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: YSPVXNSRCZUGOK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin transporter expressed in rat brain tissue assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 15 mins by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.55, ALogP 3.56, HBA 6, HBD 1, PSA 77.29, QED 0.48
Compound (SMILES): O/N=C(/Nc1cccc(F)c1)c1ccc2occc2c1
InChIKey: VHDBHUCWPTZAAY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 270.26, ALogP 3.82, HBA 3, HBD 2, PSA 57.76, QED 0.32
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2Cc1cccc2ccccc12
InChIKey: YGCPADWESJRXBM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 521.54, ALogP 8.89, HBA 2, HBD 1, PSA 42.23, QED 0.25
Compound (SMILES): C[C@@]1(CCCB(O)O)CCN[C@@H]1C(=O)O
InChIKey: FMISGYKXZXGVNB-VXNVDRBHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 215.06
Compound (SMILES): CCOc1cccc2cc(S(N)(=O)=O)c(=O)oc12
InChIKey: LXRSALAUTHMGJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 398.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 269.28, ALogP 0.84, HBA 5, HBD 1, PSA 99.6, QED 0.83
Compound (SMILES): CC(C)(O)CCO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cc1
InChIKey: QFAIKCYCAGIEDP-GDLZYMKVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: MDM2-p53 Interaction Using a 96-Well Plate Binding Assay (ELISA): The ELISA assay was performed in streptavidin coated plates which were preincubated with 200 μl per well of 1 μg ml−1 biotinylated IP3 peptide. The plates were ready to use for MDM2 binding after washing the plate with PBS.Compounds and control solutions in DMSO aliquoted in 96-well plates were pre-incubated in a final 2.5-5% (v/v) DMSO concentration at room temperature (for example 20° C.) for 20 min with 190 μl aliquots of optimized concentrations of in vitro translated MDM2, before transfer of the MDM2-compound mixture to the b-IP3 streptavidin plates, and incubation at 4° C. for 90 min. After washing three times with PBS to remove unbound MDM2, each well was incubated at 20° C. for 1 hour with a TBS-Tween (50 mM Tris pH7.5; 150 mM NaCl; 0.05% Tween 20 nonionic detergent) buffered solution of primary mouse monoclonal anti-MDM2 antibody (Ab-5, Calbiochem, used at a 1/10000 or 1/200 dilution depending on the antibody stock solution used), then washed three times with TBS-Tween before incubation for 45 mins at 20° C. with a TBS-Tween buffered solution of a goat-anti-mouse horseradish peroxidase (HRP) conjugated secondary antibody (used at 1/20000 or 1/2000 depending on the antibody stock solution). The unbound secondary antibody was removed by washing three times with TBS-Tween. The bound HRP activity was measured by enhanced chemiluminescence (ECL, Amersham Biosciences) using the oxidation of the diacylhydrazide substrate, luminol, to generate a quantifiable light signal. The percentage of MDM2 inhibition at a given concentration is calculated as the [1−(RLU detected in the compound treated sampleRLU negative DMSO control)÷(RLU of DMSO positive and negative controls)]×100 or as the (RLU detected in the compound treated sample÷RLU of DMSO controls)×100. The IC50 was calculated using a plot of % MDM2 inhibition vs concentration and is the average of two or three independent experiments.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 528.48, ALogP 6.26, HBA 4, HBD 2, PSA 70, QED 0.36
Compound (SMILES): CC(C)(C)NC(CO)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: QCAXNQGEJPFMGD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor in HEK293 cells co-expressing V2 receptor assessed as increase in cAMP accumulation measured after 30 mins by HTRF assay
Measurement: EC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 276.34, ALogP 1.66, HBA 4, HBD 4, PSA 85.35, QED 0.69
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)Cc3ccccc3)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: BAUUHRNWNWTBAY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.02, ALogP 5.52, HBA 5, HBD 1, PSA 85.6, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Nc3ccnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc34)ccn2)cc1
InChIKey: ROZDXWSUBYMZII-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 147.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 507.66, ALogP 7.41, HBA 5, HBD 1, PSA 71.95, QED 0.27
Compound (SMILES): C[C@H](Oc1ccc(C(=O)NCC[C@H]2CNCCO2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: WIXUVHPFMARONI-WMZOPIPTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.52, ALogP 2.13, HBA 8, HBD 2, PSA 103.19, QED 0.56
Compound (SMILES): O=c1c2cc(NCc3ccc(Cl)cc3O)ccc2nc2n1CCC2
InChIKey: TVQYUDLGIGPQTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 341.8, ALogP 3.31, HBA 5, HBD 2, PSA 67.15, QED 0.77
Compound (SMILES): Oc1cccc(CNc2nc(C3CCCCC3)cc(C(F)(F)F)n2)c1
InChIKey: ATBMDYAQUWUIIO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Negative modulator activity at human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 stimulated NF-kappaB activation preincubated with compound for 1 hr followed by TL8-506 stimulation for 24 hrs by SEAP-based colorimetric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 351.37, ALogP 4.86, HBA 4, HBD 2, PSA 58.04, QED 0.83
Compound (SMILES): COCCOCCOCCOCCOCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: HYZZUMRPJYAMQC-DNKZHYAASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 KP-5mvcR gp120 interaction with CD4 in human TZM-bl cells assessed as decrease in viral entry by MTT assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 882.5, ALogP 1.04, HBA 12, HBD 8, PSA 256.79, QED 0.02
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@@]2(CO)c1ccccc1
InChIKey: ZOPUXXSPXVUROW-MUCNXURCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 408.45, ALogP 1.09, HBA 5, HBD 3, PSA 96.89, QED 0.69
Compound (SMILES): Cc1cc2c(NCc3cccnc3N(C)S(C)(=O)=O)nc(Nc3ccc4c(c3)CC(=O)N4)nc2[nH]1
InChIKey: CAJFSLXYQIMUPD-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 492.57, ALogP 2.91, HBA 8, HBD 4, PSA 145, QED 0.31
Compound (SMILES): O=C1CC[C@H](CCC(=O)N2CCC(COc3ccc(F)cc3Cl)CC2)N1
InChIKey: AKWBGFHQJGRBNZ-OAHLLOKOSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 382.86, ALogP 3.16, HBA 3, HBD 1, PSA 58.64, QED 0.82