lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1cccc(Br)c1)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: GZWWIYXJHMPRSM-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 407.27, ALogP 5.44, HBA 3, HBD 1, PSA 55.13, QED 0.49
Compound (SMILES): CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NPOKHPMWBDEANH-MFMYLMPHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membrane measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 569.68, ALogP 1.63, HBA 6, HBD 6, PSA 162.65, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: HQXUWZBNZLHNRK-DMYQYOQPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3265.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: ZUXBLXIVLFXAAK-AVUQFRJPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1926.35
Compound (SMILES): C[Si](C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VQIGQFMEPHTOIB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 316.32
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1cn(CCCCCCS)c2ccccc12
InChIKey: MUWSMHYSNXQSGO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 169.05 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.63, ALogP 5.69, HBA 3, HBD 2, PSA 34.03, QED 0.43
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2cc3ccccc3s2)n1
InChIKey: VVGNPQRHFFUQEE-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 415.4, ALogP 4.04, HBA 6, HBD 2, PSA 93.79, QED 0.3
Compound (SMILES): COc1cccc(OC)c1-n1c(-c2ccn(C)n2)nc(=O)c(C(=O)N2CC[C@H](c3ccccc3F)C2)c1O
InChIKey: XIBSPHIVDWNSTQ-INIZCTEOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 519.53, ALogP 3.12, HBA 9, HBD 1, PSA 111.71, QED 0.42
Compound (SMILES): CN(C(=O)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1)c1ccccc1
InChIKey: RCQNZFGCLVJEDP-HRWHDRTOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 4246 nM (pChEMBL 5.369999885559082)
Descriptors: MW 347.42, ALogP 3.26, HBA 4, HBD 0, PSA 54.79, QED 0.86
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C(C)(C)O)c2)cc1
InChIKey: SJIBBJXKFLZRRV-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/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.37, ALogP 3.1, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(cnn5C(C)=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BCORYKBQCMCRKQ-OKVPBLLOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 479.71, ALogP 5.93, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): CC(C)=CC(=O)OCC(=O)O[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1
InChIKey: AVGYEYLWRMVZCM-XBHLXOTJSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Agonist activity at human TRPC5 stably expressed in T-REx-293 cells assessed as increase in calcium flux by Fura-2AM dye based fluorescence plate reader assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 524.65, ALogP 5.28, HBA 7, HBD 0, PSA 88.13, QED 0.26
Compound (SMILES): COc1cc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)ccc1F
InChIKey: QBXZZOVVRMZHAF-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 417.44, ALogP 4.41, HBA 4, HBD 1, PSA 67.45, QED 0.53
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(Cc5ccc(C(=O)NO)cc5)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: UKPCSPXPMAWCPG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.77, ALogP 4.36, HBA 9, HBD 4, PSA 148.48, QED 0.14
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: ALWZHAOGGMSYPG-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta catenin/Tcf4 (unknown origin) protein protein interaction measured after 24 hrs by TOP-flash luciferase reporter gene assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 255.3, ALogP 3.44, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): O=c1oc2cc(-c3cnc4cnccn34)ccc2n1Cc1ccc(F)cc1
InChIKey: GRZYHGPPQAFDMC-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.35, ALogP 3.49, HBA 6, HBD 0, PSA 65.33, QED 0.49
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccc(C(F)(F)F)cc1
InChIKey: ZOISTZYDQRXJSP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 399.42, ALogP 5.87, HBA 4, HBD 1, PSA 42.99, QED 0.44
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(-c3ccccc3)sc2N2CC[C@H](OC)C2)CC1
InChIKey: ZWUJIGXLRPWZPG-VXKWHMMOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of tritium-labeled 2MeSADP from human P2Y12 expressed in CHO cells measured after 2 hrs by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 601.73, ALogP 3.08, HBA 9, HBD 2, PSA 141.61, QED 0.35
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(O)c1
InChIKey: BAJMPAJOXVZJKB-AHKZPQOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 571.65, ALogP 3.36, HBA 8, HBD 3, PSA 159.31, QED 0.21
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12
InChIKey: RFAZOWNKGXUELJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 367.42, ALogP 4.1, HBA 3, HBD 1, PSA 58.22, QED 0.76
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: ZNRZSMMDQXGEGA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.46, ALogP 4.16, HBA 4, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCN(Cc4ccccc4)CC3)c3c(OC)cc(OC)cc3n2)cc1
InChIKey: VIWHUUDPXQKENJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 nsp13 helicase-associated activity using 5'- AGT CTT CTC CTG GTG CTC GAA CAG TGA CCy3-3', 5'- BHQ-2-GTC ACT GTT CGA GCA CCA CCT CTT CTG A-3' DNA as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins in the presence of ATP by fluorescent-based helicase unwind assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.69, ALogP 5.9, HBA 7, HBD 0, PSA 56.29, QED 0.22
Compound (SMILES): O=C(O)c1cccc(C(=O)NCc2ccccc2C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)c1
InChIKey: FZZDYHXGWVKJAU-NMUBOVIUSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 582.68, ALogP 5.03, HBA 5, HBD 3, PSA 129.64, QED 0.21
Compound (SMILES): C[C@H]1CNC(=O)c2cnn3cc(cnc23)N[C@H](C)c2cc(F)cc(c2)O1
InChIKey: SBLCPBDVMUSESZ-WDEREUQCSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of N-terminal GST-tagged wild type human NUAK1 expressed in Escherichia coli DH5alpha incubated for 30 mins in presence of gamma-[32P]ATP by cerenkov counting analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 355.37, ALogP 2.55, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C(COc1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNCC1
InChIKey: WTTVPKPPGWGFST-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 432.4, ALogP 3.25, HBA 6, HBD 1, PSA 76.58, QED 0.67
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1CCN(CCCc2ccc(Br)cc2)CC1
InChIKey: FNJRTKRTEYIVLK-OALUTQOASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from sigma-1 receptor in Sprague-Dawley rat cerebral membrane incubated for 90 mins by liquid scintillation counter analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 381.36, ALogP 3.3, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccn2)nc1
InChIKey: VPXPUSSJSBZPFG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.41, ALogP 4.07, HBA 5, HBD 1, PSA 80.24, QED 0.52
Compound (SMILES): NC(=O)c1cc2c(-c3cc(N)c(C(=O)NC4CC4)s3)cccc2s1
InChIKey: IIGCQCAUAFMZHK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A incubated for 90 mins in presence of ATP by Z-LYTE based FRET assay
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.46, ALogP 3.2, HBA 5, HBD 3, PSA 98.21, QED 0.67
Compound (SMILES): c1ccc(Cn2ccc3c(N4CCC5(COC5)C4)nc4ccccc4c32)cc1
InChIKey: FXLAYJYSKVUBHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 992 nM (pChEMBL 6)
Descriptors: MW 369.47, ALogP 4.46, HBA 4, HBD 0, PSA 30.29, QED 0.53
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n1)CN(C)CC2
InChIKey: QWCVGHXDHVKGAQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK-tagged human HPK1 (1 to 346 residues) expressed in baculovirus expression system using SLP76 as substrate incubated for 1 hr in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.334 nM (pChEMBL 9.479999542236328)
Descriptors: MW 471.93, ALogP 4.86, HBA 7, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccccc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: BLZIAGOKOYYYPM-HYPAZGOZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 710.65, ALogP 8.21, HBA 5, HBD 4, PSA 99.69, QED 0.13
Compound (SMILES): COc1cccc(Cn2c(=O)oc3cc(-c4ccc5c(c4)CCN5)ccc32)c1
InChIKey: GHZYSTAHKNUFTM-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 372.42, ALogP 4.29, HBA 5, HBD 1, PSA 56.4, QED 0.58
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cn(Cc3cc(-c4ccc(Cl)s4)on3)c3ncccc23)CC1
InChIKey: RYNZHAWUVBMKBU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 484.03, ALogP 5.06, HBA 7, HBD 1, PSA 76.19, QED 0.41
Compound (SMILES): CC(C)c1cnc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: KBRHRZPPQDIMOA-RLWLMLJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 543.67, ALogP 3.07, HBA 10, HBD 2, PSA 124.44, QED 0.46
Compound (SMILES): FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccncn3)CC2)n1
InChIKey: WDYBVAUSQNLTOY-PHIMTYICSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.34, ALogP 3.12, HBA 6, HBD 2, PSA 75.62, QED 0.89
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2CC1CCCCC1
InChIKey: NEPNHQTUCAKSBG-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.52, ALogP 3.2, HBA 5, HBD 0, PSA 41.37, QED 0.82
Compound (SMILES): N#Cc1ccc(CN2Cc3c(cc(Br)c(OCc4ccc(-c5ccccc5)cc4)c3Br)C[C@H]2C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: QNYPSLHCWSPLIO-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) assessed as inhibition constant using 5-FAM-QEDIIRNIARHLAQVGDSMDRSIPPG as substrate
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 850.97, ALogP 8.32, HBA 8, HBD 1, PSA 142.64, QED 0.11
Compound (SMILES): Fc1ccccc1-c1nnn2c1COC1CN(Cc3ccccc3)CC12
InChIKey: BZGBCMQYDJZLBR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 350.4, ALogP 3.04, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccccc4[nH]3)n(Cc3ccccc3)c12
InChIKey: GLUWCNQLKSIYKQ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 412.45, ALogP 2.74, HBA 6, HBD 2, PSA 101.36, QED 0.46
Compound (SMILES): N#Cc1ccc(/N=N/Nc2ccc(C#N)cc2)cc1
InChIKey: YYQQLTVBTOYPFO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 247.26, ALogP 3.54, HBA 4, HBD 1, PSA 84.33, QED 0.66
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccnn2C)c2c(n1)c(-c1ccn[nH]1)nn2C
InChIKey: AIRFZNQGDRBDOC-LLVKDONJSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human FLAG-tagged ATR/c-Myc-tagged ATRIP expressed in mammalian expression system using p53 as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.43, ALogP 1.38, HBA 9, HBD 1, PSA 102.57, QED 0.57
Compound (SMILES): N#Cc1c[nH]c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIKey: LAZPGTOMBDJACQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 279.26, ALogP 1.38, HBA 4, HBD 3, PSA 114.43, QED 0.66
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4cc(C)cc(C)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: AQELMVSXQAHBQJ-TURLPOKTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 527.71, ALogP 5.81, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cn(CCCO)c3ccccc23)n1
InChIKey: XELFLRFPUQAHBD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 629.17, ALogP 5.53, HBA 10, HBD 3, PSA 120.67, QED 0.14
Compound (SMILES): Cl.NOCc1ccccc1
InChIKey: HYDZPXNVHXJHBG-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 123.15, ALogP 1.08, HBA 2, HBD 1, PSA 35.25, QED 0.6
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccc(-c6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GXGBAGBZGRFOKT-ZBNRJEFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 463.1 nM (pChEMBL 6.329999923706055)
Descriptors: MW 575.75, ALogP 6.86, HBA 5, HBD 0, PSA 48, QED 0.29
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(B(O)O)ccc21
InChIKey: GNWLWMNJEJNOHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 252.08
Compound (SMILES): C#CCN(C)Cc1cccc(NC(=O)CCCCCCC(=O)NO)c1
InChIKey: FQVRLKIMFQKGHF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 (379 to 382 residues) using RHKKAc as flurogenic substrate
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 345.44, ALogP 2.54, HBA 4, HBD 3, PSA 81.67, QED 0.25
Compound (SMILES): Cn1ncc(-c2cc([C@H]3CCCO3)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIKey: RXOUGZIIVASWRH-OAQYLSRUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 482.57, ALogP 4.39, HBA 8, HBD 2, PSA 122.61, QED 0.39
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(NS(C)(=O)=O)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: HXLZAIZPSKFHRK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 610.64, ALogP 5.9, HBA 8, HBD 2, PSA 120, QED 0.21
Compound (SMILES): Cc1nnc(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)[nH]1
InChIKey: MVJJCGGGDADXNK-SBUREZEXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.54, ALogP 4.5, HBA 4, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(Cl)c(-c2cccc(OCC(F)(F)F)c2)cc1OC
InChIKey: HMPFLYJAQNHZHN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 611.99, ALogP 5.62, HBA 8, HBD 2, PSA 135.89, QED 0.25
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC[C@H](O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: JUMCUPDSIABGSG-BTYIYWSLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 532.98, ALogP 3.9, HBA 9, HBD 3, PSA 104.54, QED 0.46
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1ccsc1
InChIKey: BYAMRCBIAVXBKX-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to N-terminal his-tagged human SIRT5 (34 to 302 residues) expressed in Escherichia coli assessed as dissociation constant by microscale thermophoresis assay
Measurement: Kd = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 411.48, ALogP 3.88, HBA 6, HBD 0, PSA 72.91, QED 0.67
Compound (SMILES): OC1CCCC(Nc2cccc(CNc3cc(C(F)(F)F)cc4[nH]ncc34)c2)C1
InChIKey: GTJULRGYAWZROS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.44, ALogP 4.91, HBA 4, HBD 4, PSA 72.97, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCSSCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: GJIFCEKRNNRBMK-CEIPDFQMSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H]NT(8-13) from human NTSR2 expressed in HEK293 cell membranes by radioligand displacement assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 896.15, ALogP -1.42, HBA 13, HBD 14, PSA 370.08, QED 0.02
Compound (SMILES): CN1C(=O)NC(c2ccc(OCCN3CCNCC3)cc2)C2=C1c1ccccc1C2=O
InChIKey: IBRBBTGMXJEEFP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by competitive fluorometric binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 2.27, HBA 5, HBD 2, PSA 73.91, QED 0.78
Compound (SMILES): CCn1c(=O)c2c(c3ccc(C)nc31)O[C@@](C)(CCO)C[C@H]2C=C(C)C
InChIKey: IOKJCBWLGAJZFW-VFNWGFHPSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A1 (130 to 482 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 356.47, ALogP 3.7, HBA 5, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)CC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1
InChIKey: VWPGAXIXIAUWJK-CEXWTWQISA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant AKT2 (120 to 481 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 484, ALogP 2.09, HBA 7, HBD 2, PSA 93.7, QED 0.65
Compound (SMILES): CN(C)CCCNC(=O)c1nc2c(N3CCc4ccccc43)ncnc2s1
InChIKey: CXNIDEGZWPEOCF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.49, ALogP 2.46, HBA 7, HBD 1, PSA 74.25, QED 0.66
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1
InChIKey: DYVICTWHFCUYNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 534.6, ALogP 5.8, HBA 6, HBD 2, PSA 86.52, QED 0.3
Compound (SMILES): CC(C)C[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIKey: ITCRTGVYKNEDCJ-WFGGJUAMSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human ARG2 expressed in Escherichia coli using L-arginine hydrochloride as substrate incubated for 1 hr by colorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.26
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(CO)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: OBNRTXPYEAFMRL-UUOWRZLLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 434.54, ALogP 3.61, HBA 6, HBD 2, PSA 89.27, QED 0.51
Compound (SMILES): [11CH3]S(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-BJUDXGSMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(F)cc3F)CCS2(=O)=O)cc1
InChIKey: JDOJMVSSARNUMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 445.51, ALogP 1.26, HBA 5, HBD 1, PSA 100.78, QED 0.72
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)cc(C)n1
InChIKey: DFSMRMOJSDQSDN-HSZRJFAPSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.49, ALogP 5.6, HBA 4, HBD 2, PSA 77.39, QED 0.47
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cnc(C)[nH]4)oc23)c1
InChIKey: LKKKYKRFJOGHAD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 540.55, ALogP 5.33, HBA 7, HBD 2, PSA 119.22, QED 0.29
Compound (SMILES): O[C@H]1CCCC[C@@H]1N1CCN(CCCc2cccc(Br)c2)CC1
InChIKey: PYRDXIRETGUZOD-OALUTQOASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membrane incubated for 90 mins in presence of by liquid scintillation counter analysis (+)-pentazocine by liquid scintillation counter analysis
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 381.36, ALogP 3.3, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(N(CCCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: NKRKEQBTIYLTPA-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 494.56, ALogP 1, HBA 11, HBD 3, PSA 173.68, QED 0.38
Compound (SMILES): Nc1nc(N2CC[C@H](N)C2)cnc1-c1cccc(Cl)c1Cl
InChIKey: DVEHHHNQWYHYAZ-QMMMGPOBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.22, ALogP 2.57, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NC(=O)c4ccc5c(c4)OCCO5)CO3)c2n1
InChIKey: FGJQMRKSDIRTPZ-AXMJJZENSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 485.47, ALogP 1.62, HBA 9, HBD 2, PSA 121.26, QED 0.54
Compound (SMILES): C[C@H]1C[C@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: GSGDUDAFETZSPM-ODIUBACGSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 547.01, ALogP 4.15, HBA 9, HBD 3, PSA 104.54, QED 0.45
Compound (SMILES): CN1C[C@H]2C[C@@H]1C[C@@H]2n1cc(Nc2nc(NC3(C)CC3)c3c(=O)n(C)ccc3n2)cn1
InChIKey: NYTSDVXPTOGNPV-UNEWFSDZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 420.52, ALogP 2.5, HBA 9, HBD 2, PSA 92.9, QED 0.66
Compound (SMILES): Cc1nc(-c2cnc(N(C)C)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: ABPUXKCLONETJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 403.45, ALogP 2.79, HBA 8, HBD 1, PSA 101.82, QED 0.55
Compound (SMILES): CCCCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: MHRLEHSQYIDFOB-TWMOVOSLSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged human LEAP2-SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 3358.98
Compound (SMILES): CCOc1ccc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c1
InChIKey: BQOUZJDKWUGCEE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at pBIND tagged human PPARdelta expressed in human HepG2 cells incubated for 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 410.44, ALogP 5.24, HBA 4, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): CN1CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1
InChIKey: GMDUZNOIXIZAJD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.24, ALogP 2.78, HBA 5, HBD 1, PSA 58.28, QED 0.91
Compound (SMILES): CC(NC1=NS(=O)(=O)c2cc(Br)ccc2N1)c1ccccc1
InChIKey: YKDBRWFQRGQWCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 380.27, ALogP 3.27, HBA 4, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]1C/C=C(\C)[C@H]1CCc2c(O)c(CC3C(=O)C(C(C)=O)=C(O)C(C)(C)C3O)c(O)c(C(=O)CCC)c2O1
InChIKey: PUHUUEYLYYLTGI-ZNALYMAFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease at 1.875 to 50 uM in presence of wallichins C by SPR assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 720.9, ALogP 7.5, HBA 9, HBD 5, PSA 178.66, QED 0.09
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(C3CC3)c2C1=O
InChIKey: SMYKBETUHPQRLG-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 456.55, ALogP 3.5, HBA 6, HBD 2, PSA 105.62, QED 0.59
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(C3CCCC[C@H]3CCO)nc12
InChIKey: KCKWQKDFLCMFNR-OYKVQYDMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotinylated-histone H1 as substrate incubated for 1 hr in presence of 33P-ATP by liquid scintillation counter method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.51, ALogP 3.19, HBA 6, HBD 2, PSA 89.39, QED 0.47
Compound (SMILES): O=C(O)c1cc(O)c(=O)c2c(O)c(O)cc(-c3ccccc3)c2c1
InChIKey: APVKIUGNQLIXRE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of human KDM4B measured by AlphaLISA assay
Measurement: IC50 = 24370 nM (pChEMBL 4.610000133514404)
Descriptors: MW 324.29, ALogP 2.68, HBA 5, HBD 4, PSA 115.06, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3)CC2)c(N)c1
InChIKey: LYQOAIJZQPUZEF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine -110 as substrate incubated for 15 mins followed by substrate addition measured after 1 hrs by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 387.47, ALogP 2.7, HBA 6, HBD 2, PSA 96.9, QED 0.36
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OCc3ccc(OC(C)C(=O)O)c(F)c3)c2)cc1
InChIKey: AOYSVQRIFFGPEM-SNAWJCMRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma measured by dual luciferase reporter gene assay
Measurement: EC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 452.48, ALogP 5.44, HBA 5, HBD 1, PSA 74.22, QED 0.41
Compound (SMILES): c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: ZRUREFLANVLNAL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 362.44, ALogP 5.28, HBA 3, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)CCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: RTJNYFHKEXRKTF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 642.76, ALogP 3.63, HBA 9, HBD 4, PSA 165.55, QED 0.11
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2cccc(OCCCCCCC(=O)NO)n2)o1
InChIKey: ZRDDVKHINJTHNY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 465.51, ALogP 3.25, HBA 10, HBD 3, PSA 154.21, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: JLTGYTXCSFAYEW-VBVDHNPNSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 2399 nM (pChEMBL 5.619999885559082)
Descriptors: MW 784.01, ALogP 2.98, HBA 8, HBD 6, PSA 197.98, QED 0.08
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCN(C)CC1)c(=O)n2C
InChIKey: UGNHLWUNKPACLB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKK peptide as substrate preincubated with compound for 30 mins followed by substrate addition and further incubated for 40 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.46, ALogP 1.49, HBA 10, HBD 1, PSA 98.17, QED 0.56
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cccnc4Cl)ccc3o2)cc1
InChIKey: ZFQQEMGUPNBEDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.83, ALogP 5.36, HBA 4, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2F)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: PECKUVYKGWSUNW-DQEYMECFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 81.54 nM (pChEMBL 7.090000152587891)
Descriptors: MW 618.15, ALogP 2.4, HBA 5, HBD 5, PSA 145.5, QED 0.19