lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(C(C)(C)C)cc43)cc2)cc1
InChIKey: PWWLXMBBMGWRSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 518.72, ALogP 5.95, HBA 4, HBD 1, PSA 66.48, QED 0.4
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCOCC4)c3)ncc2C)s1
InChIKey: ZIUVOODMQVKJEA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 396.52, ALogP 3.84, HBA 8, HBD 2, PSA 75.2, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccccc3)ncc2Cl)c1
InChIKey: NFXIWZBRMBJQQA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 364.76, ALogP 5.64, HBA 4, HBD 2, PSA 49.84, QED 0.63
Compound (SMILES): COc1ccc(-c2ccnc(Nc3cc(C(=O)NCCN4CCc5cc(OC)c(OC)cc5C4)ccc3C)n2)cc1
InChIKey: CZKSLSZKOFYLMN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 553.66, ALogP 5.01, HBA 8, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): O=[N+]([O-])c1c(-c2c[nH]c3ccccc23)ccc2nn[nH]c12
InChIKey: VTPSKTIVVWZZET-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 279.26, ALogP 3.01, HBA 4, HBD 2, PSA 100.5, QED 0.43
Compound (SMILES): COc1cccc(N2CCN(CCCCOc3ccccc3C(N)=O)CC2)c1
InChIKey: CJGOQHNGCLLVLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 383.49, ALogP 2.78, HBA 5, HBD 1, PSA 68.03, QED 0.67
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5OC)cc4)[nH]c23)CC1
InChIKey: ODXYXCGGMIWDQX-UHFFFAOYSA-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 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 483.53, ALogP 3.57, HBA 6, HBD 2, PSA 114.95, QED 0.41
Compound (SMILES): COCCOc1cc2ncnc(Oc3cccc(Cl)c3)c2cc1OCCOC
InChIKey: AZXSXXMAFRUSSE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.85, ALogP 4.13, HBA 7, HBD 0, PSA 71.93, QED 0.47
Compound (SMILES): O=C(O)C1NCCCC1CCCB(O)O
InChIKey: HHIOKXYLIHOWKU-UHFFFAOYSA-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 215.06
Compound (SMILES): O=C(NC1(C(=O)O)CCCC1)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: GIWMBCHTAJIGDG-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 401.82, ALogP 5.02, HBA 3, HBD 2, PSA 79.54, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccc(O)c5)n4)c3)cc1)CC2
InChIKey: ZVDGJXQHBHXCRR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 615.73, ALogP 6.77, HBA 8, HBD 3, PSA 108.84, QED 0.16
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1Cl
InChIKey: SJEVLHTYUBABDJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 407.26, ALogP 4.46, HBA 4, HBD 1, PSA 70.69, QED 0.7
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2cccc(C(F)(F)F)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FISCZEHRUVADKO-BWBFMJMBSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells assessed as calcium mobilization measured by microplate reader method
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 575.33, ALogP 0.18, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): C/C(=N/NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(F)cc1
InChIKey: XLKGFYZOEWCEPU-ZDLGFXPLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 335.36, ALogP 1.63, HBA 4, HBD 2, PSA 101.62, QED 0.66
Compound (SMILES): O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: HZAHPRDBSJODSQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 452.47, ALogP 2.61, HBA 7, HBD 2, PSA 110.39, QED 0.41
Compound (SMILES): Cc1cc(OCc2cccc(C(=O)O)c2)ccc1C(F)(F)F
InChIKey: JIPQXZUUXUYXMY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 310.27, ALogP 4.29, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCOc1cc2c(c(-c3cnc(OC)c(NS(C)(=O)=O)c3)c1)CNC2=O
InChIKey: SONHIABGWPLHCC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 377.42, ALogP 1.77, HBA 6, HBD 2, PSA 106.62, QED 0.79
Compound (SMILES): CC(C)C[C@@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: QKFOTLXPIIESQI-GVXSCFBNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using A-AMC as substrate
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 512.59, ALogP 3.53, HBA 4, HBD 5, PSA 151.3, QED 0.22
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(N)=O)cc3s2)c(Cl)c1Cl
InChIKey: UMVFQZONUAUFGC-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.23, ALogP 3.59, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): COc1ccc2ncc(F)c(C(O)C[C@H]3OC[C@H](NCc4ccc(Cl)c(Cl)c4)CO3)c2c1
InChIKey: XMEXMBWRTDMDET-ARLJFZIGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.35, ALogP 4.64, HBA 6, HBD 2, PSA 72.84, QED 0.51
Compound (SMILES): CS(=O)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccc(F)cc32)nc2cc(CN)ccc21
InChIKey: DSPFOERQNFYYQX-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 456.54, ALogP 2.65, HBA 6, HBD 1, PSA 98.29, QED 0.59
Compound (SMILES): N#Cc1cc(OCc2cccc(C(=O)O)c2)ccc1Cl
InChIKey: UFEARZPNCCGVBP-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.7, ALogP 3.49, HBA 3, HBD 1, PSA 70.32, QED 0.93
Compound (SMILES): CNCCC(Oc1cccc(F)c1)c1ccccc1
InChIKey: KHSMETCYLLJGJI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT in HEK293 cells by Topcount scintillation analysis
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 259.32, ALogP 3.56, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): O=C(O)[C@H]1NCC[C@@H]1CCCB(O)O
InChIKey: AMHQFAXDSRWEOU-BQBZGAKWSA-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 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 201.03
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C)C1)S(=O)(=O)c1ccc(N)cc1
InChIKey: SKACOTBQIAXUOJ-ZSQFBXSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 516.71, ALogP 2.35, HBA 6, HBD 3, PSA 115.97, QED 0.4
Compound (SMILES): CCNC(=O)c1cc(Cc2ccccc2F)nc(-c2cn(C)nn2)c1
InChIKey: LVSFZDMQQPFAGD-UHFFFAOYSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.37, ALogP 2.36, HBA 5, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: OKWOHBDXQYLBAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 423.49, ALogP 2.09, HBA 4, HBD 1, PSA 100.78, QED 0.7
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](N)CC3)n2)cn1
InChIKey: DURGJOGRWTUVSP-XYPYZODXSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 377.37, ALogP 3.19, HBA 7, HBD 3, PSA 112.54, QED 0.75
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(=O)N[C@@H](CCN)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: XCMVFAWKYHSORP-QVJOHXDPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 2281.59
Compound (SMILES): CCn1c(SCCCCCC(=O)NO)nnc1-c1ccncc1
InChIKey: BRGWEAFTUHCIBF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 76340 nM (pChEMBL 4.119999885559082)
Descriptors: MW 335.43, ALogP 2.52, HBA 7, HBD 2, PSA 92.93, QED 0.32
Compound (SMILES): C=CC(=O)N1CCCc2nn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c3c2C1
InChIKey: MPVJOXFGFVAQDC-UHFFFAOYSA-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 = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 441.49, ALogP 3.68, HBA 5, HBD 2, PSA 105.72, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccccc4)n3)c1)CC2
InChIKey: BLZPFPHYWPQEKO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 523.64, ALogP 5, HBA 7, HBD 2, PSA 88.61, QED 0.32
Compound (SMILES): O=C(NCCCO)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: BYNICGCXVBRJSN-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 455.48, ALogP 4.5, HBA 4, HBD 2, PSA 65.46, QED 0.52
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3cc(C)on3)C3CCOCC3)c2c1
InChIKey: WFFRALIRWDMZPW-MPJYBERFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 500.6, ALogP 4.83, HBA 9, HBD 1, PSA 104.02, QED 0.37
Compound (SMILES): O=C(N[C@H](/C=C(\F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCNCC1
InChIKey: KAZGWSBGPIBEQD-BIEUXEHQSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 594.71, ALogP 3.55, HBA 6, HBD 3, PSA 116.84, QED 0.28
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4ccsc4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: DVDHVJSLAFMJMF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 518.68, ALogP 6.06, HBA 5, HBD 1, PSA 70.08, QED 0.37
Compound (SMILES): CCNC(=O)c1ccc(OCc2ncccn2)c(-c2cn(C)nn2)c1
InChIKey: YACUGZNGHPKJSX-UHFFFAOYSA-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 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.37, ALogP 1.6, HBA 7, HBD 1, PSA 94.82, QED 0.73
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c(F)c2)ncn1
InChIKey: VFTOJSGZOBTVNY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.35, ALogP 5.11, HBA 5, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H]([C@@H](C)O)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: GNNZXNGIADKZAV-MZMRVWRASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 609.95, ALogP 5.52, HBA 4, HBD 4, PSA 92.92, QED 0.25
Compound (SMILES): C[C@H](NC(=O)N1CCC(NC(=O)c2nccs2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1
InChIKey: NMAUQRZMJYEOQL-BGCNNDQISA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human proteasome subunit beta-5i chymotrypsin like activity using SUC-ANW-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 245.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 705.88, ALogP 3.46, HBA 8, HBD 5, PSA 177.92, QED 0.17
Compound (SMILES): COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)O)cc2)c(F)c1F
InChIKey: QKWFWWODEMKPKF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 388.41, ALogP 5.03, HBA 4, HBD 1, PSA 62.13, QED 0.8
Compound (SMILES): c1ccc2c(-c3ccc4c(c3)nnn4CCN3CCNCC3)c[nH]c2c1
InChIKey: SYUKRGUWSXQFQM-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 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.44, ALogP 2.48, HBA 5, HBD 2, PSA 61.77, QED 0.6
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c1
InChIKey: OIOPHIFJQXHPAF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.52, ALogP 3.72, HBA 7, HBD 0, PSA 83.31, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccc(Cl)cc3)cccc21
InChIKey: VTDZXMJYBRQYER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO-K1 cell membranes incubated for 1 hr by scintillation counter method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 484.02, ALogP 4.29, HBA 6, HBD 2, PSA 72.36, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC5CCC5)cc43)cc2)nc1
InChIKey: QKHSCJWOXNAELL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 533.69, ALogP 4.73, HBA 6, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): Cn1c(Cl)cnc1CN(CC1CC1)c1ccc2sncc2c1
InChIKey: DQVDFZIOWOXRSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 332.86, ALogP 4.1, HBA 5, HBD 0, PSA 33.95, QED 0.71
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
InChIKey: UQZPQFKVJWOQTM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 356.36, ALogP 3.3, HBA 4, HBD 1, PSA 70.69, QED 0.78
Compound (SMILES): O=C(O)c1cccc(COc2ccc3occc3c2)c1
InChIKey: MGJMHDDTSVCZLZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 268.27, ALogP 3.71, HBA 3, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COC(=O)N1c2ccc(C3(NC(=O)c4ccc(F)cc4)CC3)cc2[C@@H]2CC[C@@H]21
InChIKey: ULNIHFOLHILCPG-WMZOPIPTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 380.42, ALogP 4.08, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@]1(OC3(C)C)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: WKKFHAVPUIRPMU-QOMLESTBSA-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 20 uM measured after 72 hrs by CCK8 assay (Rvb = 0.78 uM)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 542.53, ALogP 0.02, HBA 13, HBD 1, PSA 178.03, QED 0.35
Compound (SMILES): O=C(CN(C(=O)c1ccccc1)c1ccccc1)Nc1nc2cc(O)c(O)cc2s1
InChIKey: CKFUKKLWEUOZFN-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 419.46, ALogP 3.99, HBA 6, HBD 3, PSA 102.76, QED 0.42
Compound (SMILES): COCCOCCOCCOCCOCCNC(=O)CCC(=O)OC(CCCNC(=N)N)C(=O)NCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC12CCCCC2
InChIKey: KPINBKJJMKRWJU-UHFFFAOYSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 883.48, ALogP 1.46, HBA 13, HBD 7, PSA 253.99, QED 0.02
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(NS(=O)(=O)NC(C)C)cc2)cc(C)c1O
InChIKey: ASNVGPDEFNNXGM-BJMVGYQFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhibition of LPS- induced IL-1beta production by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 388.49, ALogP 3.56, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): COc1cc(C(=O)O)ccc1Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2)n1
InChIKey: BJHDWXXBKQRDQU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 2182.7 nM (pChEMBL 5.659999847412109)
Descriptors: MW 557.54, ALogP 5.22, HBA 8, HBD 4, PSA 151.77, QED 0.19
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2c(Br)cc3[nH]ncc3c2c2c1CCCC2
InChIKey: HGZRMOUJCJBNDZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 436.24, ALogP 5.16, HBA 3, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): O=C(c1ncc(CN[C@H]2CC[C@H](O)CC2)s1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: SWJCDQLTYNTOMY-WGSAOQKQSA-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 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 433.58, ALogP 4.41, HBA 5, HBD 2, PSA 65.46, QED 0.63
Compound (SMILES): CN(CCC=C1c2ccccc2C=Cc2ccccc21)C(CCO)C(=O)NCc1ccccc1Cl
InChIKey: HQDYRASQFCHOOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 487.04, ALogP 5.64, HBA 3, HBD 2, PSA 52.57, QED 0.32
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)Nc1cccc(S(=O)(=O)NCCc2ccccn2)c1
InChIKey: BVERKJPMUVLOFJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 482.35, ALogP 2.1, HBA 7, HBD 2, PSA 123.05, QED 0.51
Compound (SMILES): CCCC[n+]1c(C)c2cccn2c2ccccc21.[I-]
InChIKey: YORWEOCWQHGBAJ-UHFFFAOYSA-M
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 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 239.34, ALogP 3.49, HBA 1, HBD 0, PSA 8.29, QED 0.62
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: ACYWESVNYSSOJX-QFIPXVFZSA-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 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 458.52, ALogP 1.88, HBA 5, HBD 2, PSA 108.47, QED 0.5
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc(C(O)c2ccccc2)n1
InChIKey: ZLWRGACJVBOQDY-GHJHHLCSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.41, ALogP 0.9, HBA 5, HBD 3, PSA 100.55, QED 0.73
Compound (SMILES): CCNS(=O)(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: YWELBLTYXNAQAN-KYNMECNVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 68.59 nM (pChEMBL 7.159999847412109)
Descriptors: MW 565.86, ALogP 7.05, HBA 4, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): C[C@H](Oc1ccc(C(=O)N[C@H]2CC[C@H](O)CC2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: NMOZQANGITUKCB-SZMVWBNQSA-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 421.5, ALogP 3.05, HBA 7, HBD 2, PSA 102.16, QED 0.63
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNCc2cccc(Cl)c2)[C@H]1NC(C)=O
InChIKey: DDRQALGMWGPBNZ-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 466.97, ALogP 2.51, HBA 5, HBD 5, PSA 128.79, QED 0.34
Compound (SMILES): CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIKey: CHNBEZLJAQUZEX-AAJGASCFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescent labelled ATP competitive ligand by fluorescent polarization based binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1045.23
Compound (SMILES): Cc1ccccc1-n1cc(-c2ccc(C=C3C(=O)Nc4ccc(F)cc43)cc2)nn1
InChIKey: XRUHAZDAJYIFAE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 expressed in Baculovirus expression system using ADP-Glo as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 71550 nM (pChEMBL 4.139999866485596)
Descriptors: MW 396.43, ALogP 4.87, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(N3CCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: TUKUCHCWWBHQIN-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inhibition of GPR174 (unknown origin) in cells assessed as incorporation of nuclear localization sequence into transmembrane protein by cellular redistribution assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.46, ALogP 3.69, HBA 5, HBD 0, PSA 69.93, QED 0.57
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@@H]2C[C@H]2C)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: PANBREJDABCIHR-HDBZGKQISA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 382.44, ALogP 3.05, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): COc1cccc(S(=O)(=O)n2ccc3c(N4CCNCC4)nc4ccccc4c32)c1
InChIKey: DIMHQKRBZGSWSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.51, ALogP 2.84, HBA 7, HBD 1, PSA 76.46, QED 0.55
Compound (SMILES): COc1cccc(COc2ccc([C@H](NC(=O)c3ccc(Oc4ccccc4)cc3)C(=O)Nc3cccc(C(N)=O)c3)cc2)c1
InChIKey: UHDWEJZSJBFEJD-XIFFEERXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 601.66, ALogP 6.28, HBA 6, HBD 3, PSA 128.98, QED 0.15
Compound (SMILES): NC[C@H](NC(=O)c1ccc(C2CCCCC2)[nH]1)c1ncc(CO)s1
InChIKey: UVMCBLXCHBWNLO-HNNXBMFYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 348.47, ALogP 2.44, HBA 5, HBD 4, PSA 104.03, QED 0.64
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1OCc1cccc(C(=O)O)c1
InChIKey: MZPNIXRXGFEDPO-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.37, ALogP 4.94, HBA 2, HBD 1, PSA 46.53, QED 0.72
Compound (SMILES): CN(C)[C@H]1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C1
InChIKey: ADYXBCCUUZUBGE-SLSDLSHTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha addition and monitered for 90 sec
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.62, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCOCC2)CC(=O)NC2CCC2)nn1C1CCCC1.Cl
InChIKey: PERHBGAEIXKUSX-FTBISJDPSA-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 553.7, ALogP 3.56, HBA 8, HBD 2, PSA 106.95, QED 0.41
Compound (SMILES): COc1cccc(CCC(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1.Cl
InChIKey: ZBISKCHFYQWSOC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 382.46, ALogP 2.89, HBA 5, HBD 4, PSA 94.58, QED 0.48
Compound (SMILES): O=C(N[C@H](CC1CCNCC1)c1nc(CO)cs1)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIKey: WHZPZKIAMIABKQ-HXUWFJFHSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 478.54, ALogP 4.51, HBA 5, HBD 4, PSA 90.04, QED 0.4
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FTHDLNPSKQHHNE-YCTSGUJVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 888.13, ALogP 0.64, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc(F)c(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: NXYPOMMRRUICSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 576.54, ALogP 4.84, HBA 9, HBD 1, PSA 113.04, QED 0.3
Compound (SMILES): O/N=C(/Nc1cccc(Br)c1)c1ccc2oc(COCC3CC3)cc2c1
InChIKey: YWFTZTKXWZNZKH-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.29, ALogP 5.37, HBA 4, HBD 2, PSA 66.99, QED 0.25
Compound (SMILES): O=C(CCCCCCn1cc(-c2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2)nn1)NO
InChIKey: IYBCSQNVVICLIT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 528.39, ALogP 4.99, HBA 8, HBD 3, PSA 117.85, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]1c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]31)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VWODTBOQFNUCFF-BLLAWTBHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 924.4, ALogP 6.61, HBA 14, HBD 2, PSA 188.18, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)N2CC(C(=O)NCCOc3ccccc3)C2)ccc1OCc1ccccc1
InChIKey: FCAGAVMAEZTWNQ-FYWRMAATSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 486.57, ALogP 3.94, HBA 5, HBD 1, PSA 77.1, QED 0.33
Compound (SMILES): CCCCc1nc(=O)c(C(=O)N2CCC(c3cccnc3)C2)c(O)n1-c1c(OC)cccc1OC
InChIKey: DZWWONYTHLSMAF-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 478.55, ALogP 3.32, HBA 8, HBD 1, PSA 106.78, QED 0.53
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NCc2ccc(Cl)cc2)cc1
InChIKey: RYYQCEWBMBDJOA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487, ALogP 6.67, HBA 6, HBD 1, PSA 64.59, QED 0.27
Compound (SMILES): Cc1ncc(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc1C(=O)O
InChIKey: HXFYIHVUJKIJBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulator activity at rat mGlu3 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.51, ALogP 4.96, HBA 6, HBD 2, PSA 105.95, QED 0.41
Compound (SMILES): [2H]C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])c1c[nH]c2cccc(OCc3ccccc3)c12
InChIKey: LHERKDDDEMCCCU-OIRTUCIKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 72.64 nM (pChEMBL 7.139999866485596)
Descriptors: MW 294.4, ALogP 3.85, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2cnc(N3CCN(CC4CC4)CC3)c(C)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: KESSZZBYKMGKKM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 610.8, ALogP 4.9, HBA 6, HBD 2, PSA 101.64, QED 0.34
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(F)c(C(F)(F)F)c2)CC1
InChIKey: YWOMPOPOLDJGOY-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 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 491.45, ALogP 5.91, HBA 3, HBD 1, PSA 45.23, QED 0.53
Compound (SMILES): CCC[C@@H]1CN([C@H](Cc2ccccc2)N2CCC[C@H]2CN2C(=N)NC[C@H]2CC(C)C)C(=N)N1CCCC(C)C
InChIKey: JEHSCZDNNJCDGC-GOGZTAQTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Antagonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.84, ALogP 5.43, HBA 3, HBD 3, PSA 72.69, QED 0.3
Compound (SMILES): COc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@H](C)O)[C@@]2(C)C3)cc1
InChIKey: MJSMWRLVSUMWSN-ZKYUUJBMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 338.45, ALogP 4.01, HBA 4, HBD 1, PSA 47.28, QED 0.92
Compound (SMILES): CN(C(=O)c1ccc(N(CCN2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SESRJRLBHQWLSW-MHZLTWQESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 assessed as hydrolysis of KSIINFEKL to SIINFEKL measured after 2 hrs by LC-MS analysis
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 553.66, ALogP 3.88, HBA 5, HBD 1, PSA 98.23, QED 0.39
Compound (SMILES): Cc1nc2c3cc(-c4ccc(NS(=O)(=O)c5ncc[nH]5)cc4C)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: MJDFVGVHKKUOFT-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.91, ALogP 3.03, HBA 7, HBD 3, PSA 137.9, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIKey: UJPMOCRMPATKAA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 291.31, ALogP 2.02, HBA 3, HBD 2, PSA 88.84, QED 0.76
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCn2c(=O)ccc4cc(ccc42)-c2cnc1o2)CC3
InChIKey: ONEHGRSVCWEICS-IZLXSDGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 572.75, ALogP 6.03, HBA 7, HBD 1, PSA 97.44, QED 0.35
Compound (SMILES): Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NCCO)ccc3C)cnc2N)s1
InChIKey: CRRFQVURAQJNGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.51, ALogP 1.74, HBA 8, HBD 3, PSA 131.09, QED 0.57
Compound (SMILES): O=C(CSc1c[nH]c2c(Br)cccc12)NCc1ccc(Cl)c(Cl)c1
InChIKey: WGPNFWSNPCMOIT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected with Cov-Gluc by Gaussia luciferase reporter gene method
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 444.18, ALogP 5.65, HBA 2, HBD 2, PSA 44.89, QED 0.5
Compound (SMILES): COc1ccc(CC2(c3ccccc3)NC(=O)N(Cc3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: VPHHLWJPBDCASU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 445.48, ALogP 3, HBA 5, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): Oc1cc(-c2c[nH]nc2F)ccc1-c1cnc(N2CCN[C@@H](C3CC3)C2)nn1
InChIKey: HPFQDIMRODOMSK-MRXNPFEDSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of endogenous Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 381.42, ALogP 1.96, HBA 7, HBD 3, PSA 102.85, QED 0.63