lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)NNC(=O)c2ccc(-c3nnc(-c4ccccc4OC)o3)cc2)cc1
InChIKey: ZVGJJYNYWDLRPM-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 76400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 480.5, ALogP 3.04, HBA 8, HBD 2, PSA 132.65, QED 0.37
Compound (SMILES): CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21
InChIKey: AUOVZVGMTHSCGO-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.91, ALogP 4.03, HBA 7, HBD 0, PSA 70.53, QED 0.45
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc(F)cc3F)nc2c1
InChIKey: NETWRZHGRNIPEM-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.26, ALogP 4.34, HBA 4, HBD 0, PSA 52.33, QED 0.66
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(Cn5cnccc5=O)sc34)c2O1)N1CCNCC1
InChIKey: SFXAEXHJQAFFCR-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508, ALogP 2.96, HBA 8, HBD 1, PSA 89.35, QED 0.46
Compound (SMILES): FC(F)(F)c1cccc(C2CCCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4cnnc(Cl)c4)C5)nc32)c1
InChIKey: PLPZMVARYYWCLF-GPPXOJMUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 517.99, ALogP 5.38, HBA 7, HBD 1, PSA 71.76, QED 0.5
Compound (SMILES): CCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3NS(C)(=O)=O)cc2)nn1
InChIKey: MFFNLJRXHWXCFA-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant full length human His-tagged DDX3X expressed in Escherichia coli using dsRNA as substrate measured after 40 mins in presence of ATP by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.52, ALogP 3.63, HBA 6, HBD 3, PSA 118.01, QED 0.51
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c(=O)n2C12CC(c3nnc(-c4ccncn4)n3-c3ccccc3Cl)(C1)C2
InChIKey: KEKRVUGHUCXWSM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 480.92, ALogP 3.72, HBA 8, HBD 1, PSA 118.07, QED 0.42
Compound (SMILES): N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5)cccc43)c(Cl)cc2CN[C@@H](CO)C(=O)O)c1
InChIKey: XFMADIVPJSLSMQ-VMPREFPWSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity against PDL1 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 570.05, ALogP 5.45, HBA 7, HBD 3, PSA 124.7, QED 0.22
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1
InChIKey: UIRRMIQSIXVEGB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 418.5, ALogP 4.26, HBA 4, HBD 4, PSA 107.11, QED 0.37
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: PGAPJRVJNZPHAS-ABAIWWIYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 440.5, ALogP 3.67, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)N1CCOCC1)c1sc(=O)n(C)c1-2
InChIKey: PIZKMIPABSDZFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of APC-labeled biotinylated-avidin from Euphorium-chelated recombinant human N-terminal GST-tagged BRD4 bromodomain 1 expressed in Escherichia coli preincubated for 15 mins followed by APC-labeled biotinylated-avidin addition and measured after 1 hr under dark condition by TR-FRET assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 498, ALogP 3.92, HBA 7, HBD 0, PSA 73.13, QED 0.55
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3ccnn3C)nccc12
InChIKey: AMVWBDBIBGHWJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.43, ALogP 2.65, HBA 7, HBD 0, PSA 65.3, QED 0.72
Compound (SMILES): COC1CCC(C(=O)Nc2ccc(-c3ccc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCCNC(=O)OCc5ccccc5)c5ccccc5)n4)cc3)cc2)CC1
InChIKey: FEIATTMFTJBJAJ-CEADGWETSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 796.97, ALogP 8.12, HBA 7, HBD 4, PSA 154.75, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: RWNBAPQFKKCPGB-BMISOUISSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of AF647-9-mer ETGE peptide from recombinant human biotinylated KEAP1 Kelch domain (322 to 609 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by AF647-9-mer ETGE peptide addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1120.23
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: YJOYCVLDZYKBET-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.48, ALogP 2.42, HBA 4, HBD 2, PSA 92.34, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: YXOGIYRHKPJBHA-UNHORJANSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1040.2
Compound (SMILES): CSc1nc2ccccc2n1-c1csc(NC(=O)c2ccccc2)n1
InChIKey: JTDKLSIWEKINCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 366.47, ALogP 4.46, HBA 6, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CCn1cc(NC(=O)OCc2ccc3c(c2)OCO3)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21
InChIKey: IMZZGLXMDLJNMO-NRFANRHFSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 534.64, ALogP 5.22, HBA 9, HBD 2, PSA 98.08, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCCCCC(=O)NCCO)c1
InChIKey: SZDDZBVLLIRYFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 3157 nM (pChEMBL 5.5)
Descriptors: MW 477.73, ALogP 6.94, HBA 4, HBD 2, PSA 67.79, QED 0.19
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)Nc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: NKKWRWVCPQIRKR-GVDBMIGSSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 520.53, ALogP -1.07, HBA 11, HBD 5, PSA 216.32, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TYUDOPVEMCACJG-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 967.15, ALogP -2.87, HBA 12, HBD 18, PSA 443.85, QED 0.02
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)NO)cn1)c1ccccc1
InChIKey: PBMXSWXNOLAVJN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 313.36, ALogP 2.58, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): Cc1[nH]c(C(=O)NC2CCC2)c(C)c1Cc1ccc(C(F)(F)F)cn1
InChIKey: QBCBPNINIDUXJD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.37, ALogP 3.92, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): Cc1cc([S+](C)[O-])c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: BTXLYXKGVHWKCE-RMMAMLODSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged EZH2 in PRC2 complex (unknown origin) expressed in baculovirus infected Sf9 cells using H2N-RKQLATKAAR(Kme0)SAPATGGVKKP-NTPEGBiot peptide as substrate preincubated with [3H]SAM for 4 to 5 hrs followed by substrate addition and measured after 20 hrs by Topcount reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 550.65, ALogP 4.45, HBA 5, HBD 2, PSA 93.19, QED 0.43
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2-c2ccco2)C1
InChIKey: FTZQFUVNCMYZHL-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 241.33, ALogP 3.37, HBA 2, HBD 0, PSA 16.38, QED 0.8
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3cccnn3)ccc21
InChIKey: PPDDUMDJYIOMMM-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.52, ALogP 4.61, HBA 7, HBD 1, PSA 99, QED 0.42
Compound (SMILES): O=C(NC1CCCOC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: CUFBKSWMOJCBKS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 357.36, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): CCOC(=O)C(F)(F)C(O)CCc1ccccc1
InChIKey: UDJGURMROHPTIB-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.26, ALogP 2.18, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): C[C@@H]1CCCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: UTZQQYRSTGZNIH-OLZOCXBDSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 645.55, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): CCN(CC)CCNc1cc2nc3c(cc2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
InChIKey: HUJXCPQJOIIKOM-PXLXIMEGSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.6, ALogP 6.74, HBA 3, HBD 1, PSA 28.16, QED 0.43
Compound (SMILES): COc1ccc([C@H]2OC(=O)[C@H]3[C@@H]2C(=O)O[C@@H]3c2ccc3c(c2)OCO3)cc1OC
InChIKey: IWLDUPODTWQNBQ-INDMIFKZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 398.37, ALogP 2.56, HBA 8, HBD 0, PSA 89.52, QED 0.73
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2F)c1=O
InChIKey: KPFRBZATRPWYSP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 343.36, ALogP 1.29, HBA 4, HBD 2, PSA 80.2, QED 0.86
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C3[C@@](O)(CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](N(CC1CC1)C(=O)OC(C)(C)C)C2
InChIKey: PFZCYBHAYBDVLO-VKQQYVEYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin) assessed as inhibition of orexin A-induced intracellular Ca2+ release by cell-based assay
Measurement: Ki = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 564.68, ALogP 4.77, HBA 7, HBD 1, PSA 101.68, QED 0.48
Compound (SMILES): Fc1ccccc1-c1nnc(-c2ccc3[nH]ccc3c2)s1
InChIKey: GWCKKHQVDKCNBT-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 295.34, ALogP 4.49, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): OC1Oc2ccccc2C(O)/C1=C/c1ccc(-c2ccccc2)cc1
InChIKey: LANYTQSWWGHIRV-RGEXLXHISA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 330.38, ALogP 4.18, HBA 3, HBD 2, PSA 49.69, QED 0.74
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4cccc(C)c4)cn3c2)cc1
InChIKey: BVAJLFNOLTUWRY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 424.5, ALogP 5.47, HBA 4, HBD 1, PSA 63.83, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CCN
InChIKey: DVHRYJBISMNEEB-AWEZNQCLSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.35, ALogP 0.94, HBA 4, HBD 2, PSA 88.42, QED 0.83
Compound (SMILES): Nc1nc(NCC2CCN(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: WICPQPFMJZZNCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 556.67, ALogP 2.02, HBA 11, HBD 4, PSA 182.36, QED 0.24
Compound (SMILES): CN(C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIKey: OJLJKGMCWOQABO-XSPPCYKZSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of biotinylated ligand binding to wild-type human partial length CDK8 (M1 to T360 residues) expressed in Escherichia coli BL21 measured after 1 hr by kinomescan assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 378.6, ALogP 6.05, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CCN(CCc1ccccc1)C(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: NRRPTUSBUXMISU-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.85, ALogP 3.93, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: BOLHPHFIRKJXMT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 622.21, ALogP 3.85, HBA 10, HBD 1, PSA 104.31, QED 0.36
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)nc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: BRSZXJLRINXERP-SNYZSRNZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 502.62, ALogP 4.02, HBA 5, HBD 5, PSA 142.22, QED 0.14
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1
InChIKey: ZBRBBDJXHBEGHX-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 458.5, ALogP 3.94, HBA 7, HBD 1, PSA 94.82, QED 0.45
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCN(c3c(F)ccc(Cl)c3F)CC1=O)c1cc-2ccn1
InChIKey: PJNARFCOPJXDQR-NSYGIPOTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor11a using pyro-Glu-Pro-Arg-pNA(para-nitroaniline) substrate by spectrophotometry
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 598.05, ALogP 6.01, HBA 6, HBD 2, PSA 103.87, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCCC2)c1
InChIKey: FZZHXDKUSLMHCZ-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 384.86, ALogP 3.51, HBA 4, HBD 1, PSA 72.63, QED 0.86
Compound (SMILES): CCCC(=O)Nc1ccc(-c2ccc(-c3c[nH]c([C@@H]4CCCN4C(=O)[C@H](NC(=O)N4CCCC4)c4ccccc4)n3)cc2)cc1
InChIKey: MTNRKFVUNIKNCY-CQTOTRCISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 604.75, ALogP 6.69, HBA 4, HBD 3, PSA 110.43, QED 0.2
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C5CCCCC5)cc4)cn3c2)cc1
InChIKey: WFFCJIBDMVYPPL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 492.62, ALogP 7.21, HBA 4, HBD 1, PSA 63.83, QED 0.26
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1C
InChIKey: MKOMUKJUMGJJEX-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.48, ALogP 4.17, HBA 8, HBD 0, PSA 87.97, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4cccc(C(=O)N(C)C)c4)cccn23)cn1.Cl
InChIKey: YGBXTRJHKVGXQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.74, HBA 6, HBD 1, PSA 88.83, QED 0.46
Compound (SMILES): O=C(NC1CN(C2CN(C(=O)c3ccc4nc(-c5ccccc5)oc4c3)C2)C1)c1nccs1
InChIKey: LPBKKUMPLAWYEI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.53, ALogP 2.89, HBA 7, HBD 1, PSA 91.57, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CNCC3)c1
InChIKey: ZJQILEZGHUJAIA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 497.6, ALogP 4.22, HBA 7, HBD 4, PSA 116.85, QED 0.3
Compound (SMILES): O=C(O)C1CCN(c2cccc(C(F)(F)F)c2)C1
InChIKey: CZIOUWDZWLZPSH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 259.23, ALogP 2.62, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: GMAPURXACZABHQ-QNBZCSHPSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 120.89 nM (pChEMBL 6.920000076293945)
Descriptors: MW 570.73, ALogP 2.03, HBA 6, HBD 3, PSA 137.21, QED 0.33
Compound (SMILES): CC[C@H](C(=O)O)[C@@H](c1ccc2c(c1)CN(C(=O)c1c(C)c(C)cc(C)c1C)CC2)c1ccc2c(nnn2CC)c1C
InChIKey: QSSFMHWXECOYDW-JTSJOTPCSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) by SPR assay
Measurement: Kd = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 552.72, ALogP 6.43, HBA 5, HBD 1, PSA 88.32, QED 0.29
Compound (SMILES): COC(=O)c1ccc(COc2ccc(OC)cc2)cc1
InChIKey: AJIIUBLJJQSFMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor by fluorimetric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 272.3, ALogP 3.06, HBA 4, HBD 0, PSA 44.76, QED 0.78
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCl)c(=O)c2cc1F
InChIKey: WTSYRNAZXPASJF-JLHYYAGUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.07, ALogP 6.21, HBA 5, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCCCCC(=O)NCC2CC2)c1
InChIKey: ZDPDSOSJYHXBSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 3193.5 nM (pChEMBL 5.5)
Descriptors: MW 487.77, ALogP 8.36, HBA 3, HBD 1, PSA 47.56, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CSC3c3ccccc3Cl)s2)cc1
InChIKey: QIBISCILFXVGIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by picogreen dye-based spectrofluorometric method
Measurement: IC50 = 21840 nM (pChEMBL 4.659999847412109)
Descriptors: MW 542.09, ALogP 3.35, HBA 9, HBD 2, PSA 135.35, QED 0.34
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: OWHASZQTEFAUJC-GJRPNUFSSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Substrate activity at OATP1B3 (unknown origin) expressed in HEK293 cells assessed as cytotoxicity incubated for 48 hrs by sulforhodamine B assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1045.2
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1C(F)(F)F
InChIKey: SCNMJGFMXAIFOK-QGZVFWFLSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 593.7, ALogP 6.58, HBA 8, HBD 2, PSA 100.36, QED 0.22
Compound (SMILES): COc1cccc(NC(=O)C2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: YWXVZWLWKHKTQG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 2465 nM (pChEMBL 5.610000133514404)
Descriptors: MW 436.5, ALogP 5.41, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): Oc1ccc(C(c2c[nH]c3cc(Br)ccc23)c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: NRFIHIUIDKIYLK-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 496.2, ALogP 7.06, HBA 1, HBD 3, PSA 51.81, QED 0.25
Compound (SMILES): COc1ccc(N2C(=O)CC(S)C2=O)c(OC)c1
InChIKey: ICSLEIPZLXSONX-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB using 2-Aminobenzoyl-AlaGly-Leu-Ala-4-Nitrobenzylamide as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.31, ALogP 1.27, HBA 5, HBD 1, PSA 55.84, QED 0.66
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc(Sc3ccccc3)cc2)CO1.[I-]
InChIKey: AQJOCKZWSDAGCY-XLCHORMMSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3cccc(OC)c3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: NACYSIMTPZYSRO-IAPPQJPRSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 18590 nM (pChEMBL 4.730000019073486)
Descriptors: MW 473.64, ALogP 6.01, HBA 5, HBD 1, PSA 38.66, QED 0.46
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(CN3CCCC(C(=O)O)C3)cc1c2=O
InChIKey: SPABJWKOIWCDAS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 407.4, ALogP 2.37, HBA 6, HBD 1, PSA 92.5, QED 0.56
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2COC[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: CJCNOTJDZIWTHH-QGZVFWFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 433.45, ALogP 2.47, HBA 8, HBD 0, PSA 90.96, QED 0.48
Compound (SMILES): COC(=O)c1ccc(N(C)C(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: SWXCLOGIOXUORU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) assessed as phosphorylation of MYPT1 using Tetramethylbenzidine as substrate in presence of ATP
Measurement: IC50 = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 359.43, ALogP 4.53, HBA 4, HBD 0, PSA 46.61, QED 0.48
Compound (SMILES): CC(C)C(=O)OC[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
InChIKey: QTHYJPJCJGLSOU-NVFCPKKYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as inhibition of viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 624.81, ALogP 2.51, HBA 10, HBD 3, PSA 158.18, QED 0.19
Compound (SMILES): Cc1cc(OCCCNC(=O)CCCCCNC(=O)COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6ccc[nH]6)n5[B-]4(F)F)C=C3)cc2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: RFNMAFLNVMGRSW-JLHYYAGUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 841.74
Compound (SMILES): C[C@H](NC(=O)[C@H](N)Cc1ccc(Cl)cc1Cl)c1ccccc1.Cl
InChIKey: OZQBUECTNOJVRE-DFIJPDEKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 76400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 337.25, ALogP 3.74, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIKey: POQZOSIVILGXKN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.83, ALogP 3.91, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4(C(F)(F)F)CC4)CC3)n2n1)C1CC1
InChIKey: LKFRLRZKCXCSBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 419.41, ALogP 3.04, HBA 5, HBD 1, PSA 79.6, QED 0.83
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccnnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: ASQAOBCEFQHITK-RXVVDRJESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [His[125I]]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 499.6, ALogP 0.36, HBA 7, HBD 3, PSA 140.39, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccc(C(=O)O)cc3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: ZHUQLKCPIBDRKM-IRJFHVNHSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 476.58, ALogP 4.7, HBA 7, HBD 2, PSA 104.65, QED 0.45
Compound (SMILES): N#Cc1ccccc1COc1ccc(CCC(=O)O)cc1
InChIKey: QISUADSNSAKIAZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin)
Measurement: EC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.31, ALogP 3.15, HBA 3, HBD 1, PSA 70.32, QED 0.88
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cccc(F)c1C(=O)N2
InChIKey: YFPHYYQZYGFSGV-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 catalytic domain (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.52, ALogP 3.45, HBA 8, HBD 2, PSA 85.86, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CCCN(C)C(=O)c2ccccc2-c2c3ccc(=[N+](CC)CC)cc-3oc3cc(N(CC)CC)ccc23)Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: NDGYNOAHYUTVRO-FGBGRVDSSA-O
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1366.61
Compound (SMILES): COc1nc2ccc(C#N)cc2cc1[C@@H](c1cccc(C)c1F)[C@@](O)(CCN(C)C)c1cc(SC)nc(SC)c1
InChIKey: WBEFLULHCBLLMW-GRKNLSHJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.76, ALogP 6.37, HBA 8, HBD 1, PSA 82.27, QED 0.22
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1ccccc1
InChIKey: AVFXAMHRFSTYGE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 372.43, ALogP 2.95, HBA 5, HBD 3, PSA 98.04, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCC1
InChIKey: KMAIKNZPIZSKID-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Certain of the compounds prepared as described above were assayed to determine their IC50 for inhibition of T. gondii CDPK1 (tgCDPK1). At least three independent replicates of the assay were conducted for each compound tested.
Measurement: IC50 = 9.79 nM (pChEMBL 8.010000228881836)
Descriptors: MW 350.3, ALogP 3.34, HBA 7, HBD 1, PSA 91.74, QED 0.78
Compound (SMILES): CC[C@H]1c2cc(Cl)ccc2C(=O)N1c1cncc2c1CCC[C@H]2NC(C)=O
InChIKey: AHGMMDGLVYRHKC-MOPGFXCFSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 383.88, ALogP 4.36, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
InChIKey: VOLPYGCWCBVKEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.62, ALogP 2.52, HBA 6, HBD 2, PSA 134.15, QED 0.34
Compound (SMILES): CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCP(=O)(O)O
InChIKey: SWODPWCHCAWHMC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human SW620 cells assessed as reduction in histone H3 phosphorylation on Ser10 by Alexafluor-488 goat anti-rabbit antibody/Hoechst staining based array scan method
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 571.55, ALogP 3.69, HBA 8, HBD 5, PSA 165.59, QED 0.11
Compound (SMILES): O=C(NC[C@H](O)CO)[C@@H]1C[C@H](c2ccccc2)CCN1
InChIKey: OQMSTMCQUFBTSL-RDBSUJKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET stably expressed in HEK cell membranes incubated for 90 mins under dark condition by scintillation counting analysis
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 278.35, ALogP -0.01, HBA 4, HBD 4, PSA 81.59, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)NCC#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: SHWNWKZTLWXAOG-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.33, ALogP 1.59, HBA 4, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): COc1cc2nc(C(=O)CCC(=O)O)sc2cc1OC
InChIKey: CIIIJSBWWVSBSS-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of full length human STNG R71H/G230A/R293Q mutant expressed in Trichoplusia ni cell membrane incubated for 60 mins followed by addition of [3H]cGAMP by competitive binding assay
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 295.32, ALogP 2.36, HBA 6, HBD 1, PSA 85.72, QED 0.82
Compound (SMILES): COc1ccc(-n2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)nc(C)nc32)cc1OC
InChIKey: XNYQNCIJADWXFA-OAHLLOKOSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.48, ALogP 2.16, HBA 8, HBD 1, PSA 94.4, QED 0.69
Compound (SMILES): O=C(NC1CCOCC1)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: UZGGCPPNHPWZKF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant full length human N-terminal GST-tagged GSK3beta (1 to 420 end residues) expressed in baculovirus expression system using unphosphorylated peptide as substrate incubated enzyme-substrate mixture for 90 mins in presence of ATP by LANCE assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 357.36, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): C[C@H](Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: AHQGCHYMHIURGD-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1399 nM (pChEMBL 5.849999904632568)
Descriptors: MW 416.88, ALogP 4.81, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCC(=O)NCC(F)(F)F)c1
InChIKey: SBVPWWCCIVFUKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 473.62, ALogP 7.34, HBA 3, HBD 1, PSA 47.56, QED 0.24
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(Cc3ccccc3)CC4)ccc21
InChIKey: WRVAHMFKIZQSBW-VWLOTQADSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.57, ALogP 4.92, HBA 5, HBD 1, PSA 71.25, QED 0.43
Compound (SMILES): [O-][S+](CCN1CCN(C[C@H](O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: MACFTPBZAOCTFN-SDTLAYBJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 498.64, ALogP 4.02, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): O=C(O)CSc1ncnc2[nH]cc(Cl)c12
InChIKey: UCFHRAAGQOWJKM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human His6-tagged NOTUM (81 to 451 residues) Cys330Ser mutant transfected in HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.68, ALogP 1.79, HBA 4, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): COc1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCCC2)cc1OC
InChIKey: QBJVRSBTDLZUQK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.46, ALogP 3.66, HBA 5, HBD 3, PSA 96.89, QED 0.51
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(N3CCOCC3)nc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: AKANTSQWJUJTNV-MDZDMXLPSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 625.81, ALogP 5.21, HBA 7, HBD 2, PSA 99.79, QED 0.34
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)N(Cc2ccco2)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: XOBXXIAZXFIENN-VAWYXSNFSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human wlid-type alpha-synuclein by SPR analysis
Measurement: Kd = 8.21 nM (pChEMBL 8.09000015258789)
Descriptors: MW 387.4, ALogP 4.3, HBA 5, HBD 0, PSA 100.38, QED 0.34
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1=NOC2(CCN(C)CC2)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: APKQXDMBJZPYQM-VWLOTQADSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 560.7, ALogP 4.96, HBA 8, HBD 2, PSA 121.8, QED 0.3