lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1nc2c(c(-c3cnn4ncccc34)n1)COC2
InChIKey: CEXGNVOMMATYOV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 282.31, ALogP 1.28, HBA 7, HBD 0, PSA 68.44, QED 0.71
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)NO)[C@@H]3C
InChIKey: QFGJDTYOGDTBIL-MMEOGCCCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 625.73, ALogP 6.66, HBA 8, HBD 4, PSA 159.29, QED 0.13
Compound (SMILES): O=C1C=C2C(CC[C@@H]2Cl)C(=O)C1
InChIKey: PWOULTWHIAHFHO-XDKWHASVSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) by sandwich ELISA method
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 184.62, ALogP 1.47, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)c3ccccc23)ccc1F
InChIKey: HDTNQVVLJAFHQP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 439.44, ALogP 5.28, HBA 3, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)C2Cc1c[nH]c2ccccc12
InChIKey: ZGTKBCRXUMJCPQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 364.45, ALogP 3.87, HBA 3, HBD 1, PSA 54.56, QED 0.68
Compound (SMILES): COc1cccc(-c2n[nH]c3ncc(Br)cc23)c1
InChIKey: HICBYRCZJHZNRR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.15, ALogP 3.4, HBA 3, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(-c3ccc(O)cc3)c3ccccc23)ccc1F
InChIKey: CLRGNFKVMOMMNM-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) incubated for 3 mins by fluorescence based analysis
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 437.45, ALogP 4.85, HBA 4, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2F)n(O)c1C(=O)N[C@@H](Cc1ccc(NC(=O)CC(C)C)cc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIKey: OPFWVQIKBUFSEF-SANMLTNESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 675.12, ALogP 6.03, HBA 7, HBD 6, PSA 178.44, QED 0.09
Compound (SMILES): COc1ccccc1NC1=C(c2ccccc2OC)C(=O)NC1=O
InChIKey: CELPYNPZDXDNQD-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 324.34, ALogP 2.18, HBA 5, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(=O)O)ccc2n1C[C@@H](O)c1ccccc1
InChIKey: IIZAWGXFXZVVAS-HXUWFJFHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of [3H]-cGAMP binding to STING (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.47, ALogP 2.67, HBA 6, HBD 3, PSA 125.5, QED 0.43
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@@H]1NCCc2ccc(Cl)cc21
InChIKey: LXRZVMYMQHNYJB-UNXOBOICSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 578.12, ALogP 2.74, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3sccc3Br)CC2)cc1
InChIKey: NDHFXCJKXJLOMW-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 458.36, ALogP 1.76, HBA 5, HBD 1, PSA 100.78, QED 0.76
Compound (SMILES): C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)N/C=C/c1ccc(C(=O)NO)cc1)[C@@H]3C
InChIKey: HTOZELSHRAUTHF-SQEBRIPFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate by measuring fluorescence intensity incubated for 30 mins by microplate reader assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 770.89, ALogP 8.06, HBA 9, HBD 5, PSA 188.39, QED 0.06
Compound (SMILES): CC(C)c1[nH]nc2ccc(-c3ccnc(Nc4ccc5c(N6CCCC6)ncnc5c4)n3)cc12
InChIKey: IBHADHHDWIADDZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 450.55, ALogP 5.43, HBA 7, HBD 2, PSA 95.51, QED 0.37
Compound (SMILES): COc1ccccc1/C(C)=C/c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2
InChIKey: KMUUDGYHKIEWFA-TVADFSRQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 561.58, ALogP 6.1, HBA 5, HBD 1, PSA 93.14, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: LSYJOCCAIPRYCZ-OBJOEFQTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic subunit by fluorometric analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 474.59, ALogP -3.09, HBA 7, HBD 9, PSA 221.39, QED 0.05
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(C)=O)CC3)c2cc1OCCOC
InChIKey: NVWBBOOSOPXMGL-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 404.47, ALogP 1.35, HBA 8, HBD 0, PSA 86.25, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2cc(OC)c(O)cc2OC)cc1
InChIKey: HBLBBNLKFJMUIP-LMSSTIIKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 614.76, ALogP 3.79, HBA 8, HBD 3, PSA 134.63, QED 0.22
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: JYZJRJRLJFXOST-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 503.64, ALogP 4.66, HBA 4, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccn3)c(=O)oc2c1
InChIKey: KMEQCPPYMZPAHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 337.42, ALogP 4.52, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccoc4)n3)cc1)CC2
InChIKey: OJSZIXLSBFCESW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MCF7 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 11.5 nM)
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 610.67, ALogP 4.81, HBA 11, HBD 1, PSA 126, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1
InChIKey: CJGXYTXDCLOCPM-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.91, ALogP 5.39, HBA 6, HBD 2, PSA 56.32, QED 0.53
Compound (SMILES): COC1CN(C(=O)/C=C/c2ccncc2-c2ccc3ccccc3c2)C1
InChIKey: HNYJQOHOOKGKTA-CMDGGOBGSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 344.41, ALogP 3.77, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): CCCCc1oc2ccc(NC(=O)C(C)(C)C)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: VRMCCBARFHGRON-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 562.8, ALogP 8.66, HBA 5, HBD 1, PSA 71.78, QED 0.13
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C(OCC3CC3)c3ccccc3)cc2F)c1
InChIKey: HBXVQXKJLUQKAE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 538.55, ALogP 6.26, HBA 5, HBD 2, PSA 82.17, QED 0.25
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2cccc(C#N)c2)c(CNC(C)(CO)CO)cc1Cl
InChIKey: ZBXUJZQTWRRDMH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 651.11, ALogP 6.5, HBA 8, HBD 3, PSA 113.2, QED 0.16
Compound (SMILES): N#Cc1ccc(-c2cnn(-c3ccc(N4CCCC4=O)cn3)c2O)cc1
InChIKey: FQPCDARDFGDSKP-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant full length human N-terminal FLAG-tagged PHD1 expressed in baculovirus expression system using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 345.36, ALogP 2.64, HBA 6, HBD 1, PSA 95.04, QED 0.79
Compound (SMILES): COCCCNc1ncnc2cc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)ccc12
InChIKey: KJJKRKBRHLAFOG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/cyclin-T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 482.59, ALogP 5.29, HBA 9, HBD 2, PSA 102.67, QED 0.27
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4F)CC3)c2n1
InChIKey: BEOSXWIEPVUVCZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 491.38, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): CN(C)CCCn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c2ccccc2c1=O
InChIKey: WSSZFFYJMSHQBH-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 644.67, ALogP 6.45, HBA 9, HBD 1, PSA 97.94, QED 0.11
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)CC2)cc1Cl
InChIKey: CLCTZVRHDOAUGJ-SYVGMNBRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of AR degradation in human LNCaP cells
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 812.3, ALogP 3.7, HBA 12, HBD 2, PSA 181.17, QED 0.3
Compound (SMILES): CN(CCN)Cc1coc2cc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C#N)cc3)cc12
InChIKey: LMBCSWMNWFLULU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 449.48, ALogP 6.05, HBA 4, HBD 1, PSA 66.19, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OC(C)=O)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JOEJTTSUQWUTQC-SCYFHADWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 620.79, ALogP 6.62, HBA 7, HBD 1, PSA 69.26, QED 0.21
Compound (SMILES): CC(=O)c1cc(Cc2ccnc(N3CCc4c(C(=O)NCCO)cccc43)c2)ccc1F
InChIKey: UJEYLENYRNATIN-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 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 433.48, ALogP 3.43, HBA 5, HBD 2, PSA 82.53, QED 0.56
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)[C@H]3C[C@H]3F)sc2c1.Cl.Cl
InChIKey: CKKZDNADJKPOGH-VZCPBZATSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 11.91 nM (pChEMBL 7.920000076293945)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: WPGAVSDZYIRUGE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 615.44, ALogP 8.26, HBA 6, HBD 1, PSA 92.35, QED 0.24
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CN3CCOCC3)c(C)c2)ncc1Cl
InChIKey: IWCUHRIIUCIMLP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 510, ALogP 3.56, HBA 8, HBD 4, PSA 120.51, QED 0.36
Compound (SMILES): CCCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIKey: KSEDMRMXUWCKCX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 533.61, ALogP 3.51, HBA 9, HBD 2, PSA 145.97, QED 0.29
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCO)C(=O)NCc1ccccc1
InChIKey: LMELLUUCIBAGMW-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.61, ALogP 4.61, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): CO[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: QBWYSKJNFZLVTC-CSMHCCOUSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 231.06
Compound (SMILES): COc1ccc(CN2C(=O)N(Cc3ccc(C(=O)NO)cc3)C(=O)C2Cc2ccccc2)cc1
InChIKey: FLGQHDOWYWNUEJ-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 = 102.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 459.5, ALogP 3.39, HBA 5, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5cnn(CCO)c5C4=O)c(F)c3)cccc2n1
InChIKey: SPPXRJDHKSTFLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.42, ALogP 2.86, HBA 6, HBD 1, PSA 76.18, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)(C)C)B(O)O
InChIKey: YYCXTZPXHARNLZ-STQMWFEESA-N
Target: Lon protease homolog, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P36776
Assay: Inhibition of LONP1 (unknown origin) using QXL520-YRGITCSGRQK(5-FAM)-NH2 peptide as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 350.23
Compound (SMILES): NC[C@@H]1C[C@@H](CCCB(O)O)[C@@H](C(=O)O)N1
InChIKey: JKMVZJNYSPHDDD-CSMHCCOUSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 230.07
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)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: LFYXFYWCCDXVIA-YFUOVJHYSA-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 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 902.16, ALogP 1.03, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): CCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1Cc1ccccn1
InChIKey: JEEJHFBYAPXUQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secretion incubated for 18 to 24 hrs by MSD assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.48, ALogP 4.87, HBA 7, HBD 0, PSA 78.86, QED 0.41
Compound (SMILES): CCC(CC)(c1nnc[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: LLAGBOYGCWFAEA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.44, ALogP 4.56, HBA 3, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): Cc1nc2c([C@H](C)c3ccc(C(F)(F)F)c(F)c3)nn(CCF)c2c(=O)[nH]1
InChIKey: OJRYADJLCLXEOS-MRVPVSSYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 386.32, ALogP 3.71, HBA 4, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): CCCN(CCOC)c1nccc(-c2cnn3ncccc23)n1
InChIKey: AZOBQLYUBROPJX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 312.38, ALogP 2.05, HBA 7, HBD 0, PSA 68.44, QED 0.66
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3C#N)CC2)ccc1O
InChIKey: ODKGCRJKEJOGFU-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 14890 nM (pChEMBL 4.829999923706055)
Descriptors: MW 377.44, ALogP 2.63, HBA 5, HBD 1, PSA 76.8, QED 0.81
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NNC2CCOCC2)[C@H]1NC(C)=O
InChIKey: WBVUIPVNOCMTHV-RCCFBDPRSA-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 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 426.51, ALogP 0.83, HBA 6, HBD 5, PSA 138.02, QED 0.34
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)c[nH]4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: OGUIJAGVRRBBIX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 503.99, ALogP 5.72, HBA 6, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): O=C(Cn1cc(-c2ccc3c(Nc4cccnc4)n[nH]c3c2)cn1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: UHBRVNLCDZZOLF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins followed by kinase substrate addition and measured after 30 mins by caliper mobility shift assay
Measurement: IC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 511.9, ALogP 5.88, HBA 6, HBD 3, PSA 100.52, QED 0.26
Compound (SMILES): COc1cc2c(NC3CCN(c4ncc(C(=O)NO)cn4)CC3)cc(C)nc2cc1OCCCN1CCCC1
InChIKey: WTVIBMHPUDQIBD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 535.65, ALogP 3.41, HBA 10, HBD 3, PSA 124.97, QED 0.2
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC(=O)NCCOc2ccccc2)ccc1OCc1ccccc1
InChIKey: ZYTRXIOXMWFLIG-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 = 17910 nM (pChEMBL 4.75)
Descriptors: MW 474.56, ALogP 3.99, HBA 5, HBD 2, PSA 85.89, QED 0.29
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(-c4ccccc4)c3)n2)c2nn[nH]c2n1
InChIKey: QSUKDZYBAJPRAU-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 381.44, ALogP 3.44, HBA 6, HBD 2, PSA 98.3, QED 0.49
Compound (SMILES): Cc1nc2c3cc(-c4ccc(NS(C)(=O)=O)cc4C)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: RXWRFWXLZLLXSL-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled 5-(((8-Chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methyl)carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 417.88, ALogP 2.88, HBA 6, HBD 2, PSA 109.22, QED 0.53
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5ccn(CCN6CCCC6)c5C4=O)c(F)c3)cccc2n1
InChIKey: LXOXHYGZPKGURZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 475.54, ALogP 4.57, HBA 5, HBD 0, PSA 46.3, QED 0.41
Compound (SMILES): NC(=O)C1CN(Cc2cccnc2)c2ccccc2O1
InChIKey: BBLQOZOCUFCPHT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 269.3, ALogP 1.33, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)O)cc2)cc1
InChIKey: GXQWCRIDLAPVTM-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.45, ALogP 5.06, HBA 4, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): COc1cccc(CCn2c3c(c4c(OCCCCCCCCCCCCOc5ccc6c(c5)-c5c(c7c(n5CCc5ccccc5)CC(C)CC7=O)C6=O)cccc42)C(=O)c2ccccc2-3)c1
InChIKey: AYSIVHURZRXBMW-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 907.16, ALogP 13.48, HBA 8, HBD 0, PSA 88.76, QED 0.06
Compound (SMILES): COc1cc(C(=O)NCCCCN2CCO[C@@H]3c4ccccc4OC[C@H]32)cc(OC)c1OC
InChIKey: CIZKQMKMGUKASR-AUSIDOKSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.54, ALogP 3.06, HBA 7, HBD 1, PSA 78.49, QED 0.58
Compound (SMILES): COc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: CVHZKPJZRQJCSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccncc3)cccc21
InChIKey: TYTPYASYYMTFQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.5, ALogP 3.44, HBA 6, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccn(Cn3cc([N+](=O)[O-])cn3)n2)cc1
InChIKey: XCMLTQDSEDWCIW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 354.37, ALogP 2.87, HBA 7, HBD 1, PSA 107.88, QED 0.54
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(Nc1c(C)cc(OC)cc1C)c1ccc(=O)[nH]c1C2
InChIKey: UTWUEABBMHYOFT-KKSKVDGPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as a substrate incubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 376.5, ALogP 4.78, HBA 3, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: WVEAWXYDUUDAQS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.43, ALogP 2.89, HBA 5, HBD 1, PSA 81.86, QED 0.84
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1
InChIKey: CUSMYLBOAFCUKL-ZRTKIQMGSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.75, ALogP 4.21, HBA 10, HBD 2, PSA 139.88, QED 0.27
Compound (SMILES): O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCCC(F)(F)F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIKey: BHQBUUBHCKLKLD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.85, ALogP 3.93, HBA 6, HBD 2, PSA 109.84, QED 0.41
Compound (SMILES): CNCc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: ZJNSOGZMKLZWMY-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 454.57, ALogP 5.17, HBA 6, HBD 2, PSA 72.21, QED 0.38
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@H](C)C(F)(F)F)n1
InChIKey: VOAVBNDXAXMDDN-SECBINFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) using myelin basic protein as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 395.35, ALogP 2.46, HBA 8, HBD 1, PSA 99.75, QED 0.71
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-n3cc(C(=O)NC4CCOCC4)nn3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: WKDPERRTFWPQQI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 10mer-Thr-FAM probe from WDR5 (unknown origin) incubated for 30 mins by fluorescence polarizaton assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 571.06, ALogP 2.86, HBA 9, HBD 3, PSA 130.64, QED 0.39
Compound (SMILES): Cc1ccc(CN2CCN(C(=O)C(=O)Nc3ccc4c(c3)c(Cl)cn4C)CC2)cc1
InChIKey: JGONSTHEPWBNMX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In-HEK293 cells co-expressing RIC-3 assessed as potentiation of PNU282987-induced calcium influx measured after 10 mins by FLIPR assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.93, ALogP 3.42, HBA 4, HBD 1, PSA 57.58, QED 0.66
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](C/C=C/C[C@@H]4CC5=CC(=O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H](O)CC[C@H]6[C@H]45)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: FKJMMUCCAVJSJW-OKDLJLRWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as dissociation constant
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 628.94, ALogP 8.56, HBA 4, HBD 2, PSA 74.6, QED 0.31
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1cc(Oc2cccc(F)c2)ccc1[N+](=O)[O-]
InChIKey: OFEJCYCEXAYXCY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 436.47, ALogP 3.27, HBA 6, HBD 4, PSA 125.76, QED 0.18
Compound (SMILES): COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: HZTLKRIVTQMRCG-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.57, ALogP 4.58, HBA 5, HBD 0, PSA 48.38, QED 0.68
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CCCC4=O)cc2)cc1
InChIKey: OHFPPMNULPSPPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 381.46, ALogP 3.5, HBA 5, HBD 1, PSA 81.06, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: KBVGKKIIWKCHBO-GSRZOBFVSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 563.4 nM (pChEMBL 6.25)
Descriptors: MW 465.59, ALogP 1.33, HBA 6, HBD 2, PSA 117.34, QED 0.57
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(-c3ccsc3)cc2)C(=O)NC1=O
InChIKey: OPQGXEBMACYTIN-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 376.44, ALogP 3.9, HBA 5, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
InChIKey: MUSDVFBSNCGDJV-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 455.52, ALogP 4.11, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccc3Cl)cccc21
InChIKey: KAYDYSWEBWGTPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.95, ALogP 4.7, HBA 5, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: HQCGJYAGDJIWIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 946.9 nM (pChEMBL 6.019999980926514)
Descriptors: MW 270.22, ALogP 0.35, HBA 6, HBD 1, PSA 133.51, QED 0.48
Compound (SMILES): C#CC(=O)N1CC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)C1
InChIKey: SIFFAYSEHIUEHK-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 425.45, ALogP 2.78, HBA 5, HBD 2, PSA 105.72, QED 0.48
Compound (SMILES): CC(C)NC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: TUWOOVNECIJIMV-KRWDZBQOSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.45, ALogP 1.05, HBA 5, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): COC[C@@H](O)CNC(=O)c1c(F)ccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: GEXLFJSLMKLPTO-INIZCTEOSA-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 489.47, ALogP 3.66, HBA 5, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)c(F)c2)cc1F
InChIKey: ZBLYTMOPDJSMFJ-KUHUBIRLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 581.49, ALogP 5.38, HBA 5, HBD 1, PSA 71.53, QED 0.3
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2cccc(CN3CCCCC3)c2)c1
InChIKey: MDCXAYZGVUQYOO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.66, ALogP 4.74, HBA 7, HBD 1, PSA 93.65, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccc(F)cc3)cccc21
InChIKey: AQDWXWZTCBXVCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.5, ALogP 4.19, HBA 5, HBD 1, PSA 60.33, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)c(C(=O)O)c2)c1=O
InChIKey: SLJHYPHBSSSUNE-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 414.44, ALogP 0.85, HBA 7, HBD 2, PSA 110.56, QED 0.7
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(C#N)cc1)[C@@H]1[C@@H]2C[C@@H](n3cnc4ccc(C#N)cc43)C[C@@H]21
InChIKey: NQFKEQHUCSROAN-XQWURTRYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 409.49, ALogP 4.19, HBA 5, HBD 1, PSA 94.5, QED 0.68
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2ccc(CN)cc2)c(O)c1.Cl
InChIKey: WZESPRLFSCZTLW-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of KLK6 (unknown origin) assessed as release of AMC fluorescent product using Boc-QAR-AMC as substrate incubated for 30 mins by microplate reader
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 284.36, ALogP 3.23, HBA 3, HBD 3, PSA 75.35, QED 0.81
Compound (SMILES): COc1ccc(NC(c2ccc(OC)cc2)n2c(=O)ccc3cc(O)ccc32)cc1
InChIKey: XWIBUYWBNYHQIW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR-TK (unknown origin) by ELISA
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 402.45, ALogP 4.38, HBA 6, HBD 2, PSA 72.72, QED 0.5
Compound (SMILES): CCCCc1oc2ccc(NC(=O)NC3CCCCC3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: XBWKCKRQBNVHEP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 603.85, ALogP 9.13, HBA 5, HBD 2, PSA 83.81, QED 0.11
Compound (SMILES): COC(=O)[C@H]1O[C@@H](NC(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XOHLGZUPZMCUKF-XPORZQOISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 390.37, ALogP -2.96, HBA 9, HBD 5, PSA 185.48, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3CC[C@@H](N=C=S)C3)nc2)cc1F
InChIKey: HOQOGIZTGOTZJF-WBVHZDCISA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 358.44, ALogP 4.44, HBA 5, HBD 0, PSA 43.71, QED 0.57
Compound (SMILES): CCCCCCc1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: FDPAIMQLDJXGIZ-SGRGSNTQSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.63, ALogP 4.91, HBA 4, HBD 1, PSA 75.29, QED 0.56
Compound (SMILES): Cc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: QTKFCVKEYDZYAC-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.23, ALogP 3.25, HBA 2, HBD 0, PSA 30.21, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(C(=O)CC2CCN(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
InChIKey: IQFICBZVZQIWHF-IIXVWDPGSA-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 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 874.06, ALogP -0.61, HBA 12, HBD 9, PSA 280.52, QED 0.06