lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1ccc(F)cc1
InChIKey: YRWRLRPGYIBLDE-IUYLSVMLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 631.19 nM (pChEMBL 6.199999809265137)
Descriptors: MW 361.37, ALogP 3.09, HBA 3, HBD 2, PSA 53.49, QED 0.61
Compound (SMILES): Cn1c(C#N)c2c(c1C(=O)NCc1ncccc1OCC(F)(F)F)CCC(C)(C)C2
InChIKey: ODBFLLSFZNXGTN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.44, ALogP 3.68, HBA 5, HBD 1, PSA 79.94, QED 0.8
Compound (SMILES): CC(=O)c1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(C(=O)c2cccs2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: DWYHJPZRWLCPOJ-JCOAXYOVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 613.78, ALogP 5.91, HBA 6, HBD 3, PSA 114.61, QED 0.19
Compound (SMILES): CCOCc1ccccc1CNC(=O)c1sc(Br)c2c1CCC(C)(C)C2
InChIKey: JDILCTWLFHJOTL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.42, ALogP 5.49, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc(Cl)cc2Cl)cc1F
InChIKey: FWOFOQXHCXPWFC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 523.37, ALogP 3.99, HBA 8, HBD 2, PSA 102.44, QED 0.5
Compound (SMILES): N[C@@H]1CCCN(c2cc(=O)n3nccc3n2Cc2ccccc2F)C1
InChIKey: JLEBCFLQYIKXJO-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using A-P-7-amido-4-trifluoromethylcoumarin as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 341.39, ALogP 1.61, HBA 6, HBD 1, PSA 68.56, QED 0.79
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc3cc(Cl)ccc3[nH]2)c[nH]1
InChIKey: KZGCMSHMRDZXCJ-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of human Kv1.1 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.76, ALogP 2.57, HBA 3, HBD 4, PSA 99.59, QED 0.6
Compound (SMILES): CCNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccn1
InChIKey: DLLDYOMDZPUMBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 440.52, ALogP 4.15, HBA 6, HBD 1, PSA 80.49, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1F)N1CCC(c2ccccc2)C1
InChIKey: OVQXODRNAKHRKI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.35, ALogP 3.38, HBA 1, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CCc1cnc(N2CCC(c3nc(COc4ccc(/C=C5\CC(=O)NC5=O)cc4C)cs3)CC2)nc1
InChIKey: BIFKEIREKXCRHD-SRZZPIQSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 503.63, ALogP 4.2, HBA 8, HBD 1, PSA 97.31, QED 0.38
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCCc3ccccc3)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: UKKMFJZHHXIETC-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 668.67, ALogP 6.23, HBA 12, HBD 1, PSA 170.17, QED 0.1
Compound (SMILES): COc1ccc(C(C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: MFGRGRRQSYVIFL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.45, ALogP 3.74, HBA 4, HBD 1, PSA 50.26, QED 0.78
Compound (SMILES): Cn1ncc2c(N3CCCCC3c3ccc(C(F)(F)F)cc3)nc(Cl)nc21
InChIKey: CYTHOOWIAXUZGV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 395.82, ALogP 4.77, HBA 5, HBD 0, PSA 46.84, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
InChIKey: YEHYODCKTNLFQU-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of GSTO1-1 (unknown origin) by enzymatic assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 311.19, ALogP 1.77, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4=CCC(CC(=O)NO)CC4)ccc3OCC)nc12
InChIKey: SXCSLLBVFPUGIZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 465.55, ALogP 3.75, HBA 7, HBD 3, PSA 122.13, QED 0.34
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: ITFBHXRJPOWXEZ-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 573.58, ALogP 4.38, HBA 5, HBD 1, PSA 106.4, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(COC)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: NILAALBWLPMHRJ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 409.87, ALogP 3.49, HBA 7, HBD 1, PSA 72.81, QED 0.74
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1C[C@H]2CCCC[C@H]2C1)N1CCN(C(=O)C2CC2)CC1
InChIKey: HYFZZFNHECDBKF-KDURUIRLSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 450.56, ALogP 3.69, HBA 4, HBD 0, PSA 56.75, QED 0.72
Compound (SMILES): Cc1cc(N2CC(NC(=O)c3ccc4nc(C)cc(C)c4c3)C2)cc(OC(F)F)n1
InChIKey: IHRLLUNZRZZWBF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 412.44, ALogP 3.78, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(c2ncc(Cl)cn2)CC1
InChIKey: YZSDBLSUQUUHKS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 545.11, ALogP 3.22, HBA 9, HBD 2, PSA 92.6, QED 0.28
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4ccc(=O)[nH]c4)cc3)cc2C(F)(F)F)CC1
InChIKey: LBELDIIRDVZLHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 499.54, ALogP 4.84, HBA 4, HBD 3, PSA 80.47, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C=O)(c3ccccc3)CC2)CC1
InChIKey: VOXMVUIBQYRLEA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 524.62, ALogP 2.83, HBA 6, HBD 0, PSA 90.89, QED 0.48
Compound (SMILES): CN1CCC=C(c2cnc(F)c(-c3ccccc3)c2)C1
InChIKey: ATCBIOUTXLXYDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as reduction in acetylcholine-induced peak current at -60 mV holding potential by electrophysiology method
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 268.33, ALogP 3.61, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: PZHKRLOAVQGICB-ZXXOOQSLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for 30 mins followed by substrate addition measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 2001.52
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(=O)CCCN3S(C)(=O)=O
InChIKey: LTAFEXWDIARIIR-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 430.46, ALogP 3.34, HBA 5, HBD 1, PSA 96.69, QED 0.69
Compound (SMILES): O=C1N=C(Nc2ccccc2Cl)S/C1=C/c1ccc(Cl)cc1
InChIKey: AUJFOCXNPURNFR-NTEUORMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 18030 nM (pChEMBL 4.739999771118164)
Descriptors: MW 349.24, ALogP 5.08, HBA 3, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): CN(C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)C(C)(C)C
InChIKey: GDENZVFEXVRWNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.99, ALogP 3.6, HBA 6, HBD 1, PSA 87.66, QED 0.72
Compound (SMILES): C#CCCC(=O)N[C@H]1CSCc2ccccc2CSCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JKYARURSPLCIMK-SKGSPYGFSA-N
Target: EH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4M9
Assay: Inhibition of fluorescence-labelled cNPF1 probe binding to GST-fused EHD1 EH domain (unknown origin) expressed in Escherichia coli BL21 cells pretreated for 30 mins followed by fluorescence-labelled cNPF1 probe addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 1013.21
Compound (SMILES): CC1(C)SC[C@@H](C(=O)N2CCN(C3CC3)c3ccccc32)N1Cc1cc(Cl)ccc1Cl
InChIKey: LHLAYHXMGVWVBK-QFIPXVFZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.47, ALogP 5.66, HBA 4, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): Cc1cc(Oc2ccc(/C=C3\SC(=O)N([C@H](C)C(=O)O)C3=O)cc2)cc(C)c1Cl
InChIKey: LGKWJROSQFESLU-OMJMQIJPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 431.9, ALogP 5.26, HBA 5, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cccnc1
InChIKey: OYIUXYQRQGNVMN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.75, ALogP 2.54, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): COc1c(C(=O)Cc2cccc(O)c2)ccc2c1C=CC(C)(C)O2
InChIKey: QNIZMXKRIWTSEB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 324.38, ALogP 4.01, HBA 4, HBD 1, PSA 55.76, QED 0.86
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1)c1ccccc1
InChIKey: BXIGMHDBRKSFSG-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of His6-tagged USP7 (208 to 1102 residues) (unknown origin) using ubiquitin-rhodamine110 as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by fluorescence assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 394.48, ALogP 2.04, HBA 6, HBD 1, PSA 79.84, QED 0.72
Compound (SMILES): Cc1ccccc1C[C@@H]1C(=O)Nc2cc(Cl)ccc2C(=O)N1Cc1ccc(C(=O)O)cc1
InChIKey: RNTPTFDDKJNSNG-JOCHJYFZSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 448.91, ALogP 4.55, HBA 3, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): COC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1ccc2ccccc2c1
InChIKey: SZNYPAMETXOANG-GIDUJCDVSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdelta2 T cells incubated for 3 days and measured after 11 days post compound removal by flow cytometry
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 377.38, ALogP 3.5, HBA 5, HBD 2, PSA 84.86, QED 0.4
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cc(CO)cc4ccncc34)nn2C2CCOCC2)C1
InChIKey: KWIKREJEUAQYNI-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.49, ALogP 2.85, HBA 6, HBD 1, PSA 80.48, QED 0.72
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccc2Cl)cc1
InChIKey: WJLZIYCXDUQRMR-OAQYLSRUSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 469.32, ALogP 4.9, HBA 3, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(OC4CCCCC4)c3)sc2C1
InChIKey: LXYLINODUSBPJE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 627.78, ALogP 6.6, HBA 9, HBD 1, PSA 124.13, QED 0.31
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]2Cc2ccc(O)cc2)cc1
InChIKey: JRKRQDZUVCEFCE-NRFANRHFSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.88, ALogP 3.95, HBA 4, HBD 3, PSA 106.94, QED 0.55
Compound (SMILES): CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CCF)CC6)cn5)ncc4F)cc3n21
InChIKey: PYAFOBDKPDBAIO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 536.61, ALogP 4.68, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): CC(C)c1cccc(OCCN2CCC(NS(=O)(=O)c3ccccc3)CC2)c1
InChIKey: VWCNBJLFVSUVER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.56, ALogP 3.63, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): C=CCC(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)c1
InChIKey: LOSGDPAQADCXFX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 408.49, ALogP 5.44, HBA 5, HBD 0, PSA 53.99, QED 0.43
Compound (SMILES): COc1ccccc1-c1ccc([C@H](C)Nc2cncc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1
InChIKey: ORFUGZARPBMXMB-LAUBAEHRSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of KLK6 (unknown origin)
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 432.52, ALogP 5.31, HBA 6, HBD 1, PSA 76.58, QED 0.55
Compound (SMILES): O=C1OCCN1C(=O)c1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: DQYFBMJULCWIFC-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 317.73, ALogP 3.72, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): O=C(CCCCCc1cccc(Br)c1)N1CCOC1=O
InChIKey: JGJQELMWVKQVDN-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 340.22, ALogP 3.53, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2ncsc2n1
InChIKey: CNXDOLJRDFSDIB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 404.88, ALogP 2.05, HBA 8, HBD 1, PSA 97.47, QED 0.71
Compound (SMILES): CCCOc1cc(C)c(-c2cccc(COc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1
InChIKey: LGQUOPOFZNPLRC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 468.57, ALogP 5.2, HBA 5, HBD 1, PSA 89.9, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(C)C
InChIKey: WRPCWOULZJROIW-KKVWFKRDSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHR7
Assay: Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quencher-tagged RPPGFSAFK(Dnp)-OH peptide as substrate preincubated for 10 mins followed by substrate addition measured over 5 mins by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 866.05, ALogP -1.66, HBA 12, HBD 12, PSA 330.34, QED 0.05
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(CC(F)(F)F)c(-c2ccccc2)c1Br
InChIKey: UEMOLKFKCPDIDO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 536.27, ALogP 5.75, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1
InChIKey: IHNBTKKPNYEOEY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 321.38, ALogP 3.12, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CC(C)(C)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: IAUQYAHIBMNLTI-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 532.66
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: MXLDMFKZOSQDCE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 581.12, ALogP 6.37, HBA 6, HBD 2, PSA 85.25, QED 0.2
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)NC)c12
InChIKey: GVIUZMOSJDBOBT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 1.78, HBA 5, HBD 3, PSA 92.93, QED 0.72
Compound (SMILES): CCOC(=O)COc1cccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)c1
InChIKey: UOFJHNFKRMWTOR-HNNXBMFYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 529.38, ALogP 6.15, HBA 7, HBD 1, PSA 99.89, QED 0.26
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc5c(c4)OCCO5)cc3)ccc2n1
InChIKey: RCTBNPDMQRKTGO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 470.53, ALogP 3.15, HBA 8, HBD 4, PSA 137.41, QED 0.32
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@@H]4C[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1
InChIKey: SGBMHXUDAZFBJG-JLWXQJBRSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expressed in Escherichia coli DH5alpha assessed as decrease in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of cytochrome p450 reductase by LC-MS/MS method
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 363.55, ALogP 5.48, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: UNEYPTLKKIQQHG-AUXKDTDASA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.72, ALogP -1.97, HBA 10, HBD 5, PSA 159.77, QED 0.39
Compound (SMILES): Cc1ccc(C2SCC(=O)N2c2n[nH]c(=S)s2)cc1
InChIKey: VGXMOTXNDBDEBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.44, ALogP 3.29, HBA 5, HBD 1, PSA 48.99, QED 0.86
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)C2(C)CCN(CC4CC4)C(C3)C2C)cc1
InChIKey: DJFFPOVRKTXBHV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 376.54, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): COc1cc2ccc3cc2cc1CCCC(C)(C)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChIKey: XWMLCUOICPXZQV-ZHJKUISPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 795.01, ALogP 5.08, HBA 9, HBD 3, PSA 169.44, QED 0.33
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(N)c2)n1
InChIKey: AFYVDDVXNBWDRP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 440.94, ALogP 4.01, HBA 8, HBD 2, PSA 88.77, QED 0.56
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(N4CCCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: WRGRJKULXMMAHN-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.63, ALogP 4.97, HBA 8, HBD 3, PSA 96.92, QED 0.48
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(NCCCN4CCOCC4)nc32)c1
InChIKey: LDJINQMSHHUBDM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 537.55, ALogP 3.86, HBA 9, HBD 3, PSA 108.81, QED 0.24
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)c2cc1C
InChIKey: KQWDYZRSOUJMMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 412.3, ALogP 3.49, HBA 5, HBD 1, PSA 95.05, QED 0.66
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: IJJDUTAIZOTZOQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.45, ALogP 2.87, HBA 8, HBD 1, PSA 126.05, QED 0.33
Compound (SMILES): Cc1c(CCCO)ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c1C
InChIKey: WOCLRHFWJHVYMM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.89, ALogP 6.27, HBA 3, HBD 1, PSA 34.39, QED 0.47
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cncc4ccccc34)c12
InChIKey: MZYYXUKEWJJZAY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): OCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: PKVOUSJXYWVTGK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 437.55, ALogP 2.92, HBA 9, HBD 3, PSA 100.36, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCCC[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DVNLPYWUFMLUBP-DVNNJGNOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin2-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin2 recruitment after 20 mins by BRET assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 813.05, ALogP 1.37, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2C(=O)O)CC1C1CC1
InChIKey: PPKDQAUERJXIAY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.42, ALogP 3.54, HBA 3, HBD 1, PSA 60.85, QED 0.92
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4[nH]ccc34)nn2C2CCOCC2)C1
InChIKey: HGFHSXDDULLHEJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.45, ALogP 3.29, HBA 4, HBD 1, PSA 63.15, QED 0.76
Compound (SMILES): COc1cccc(COc2ccc(CN)cc2)c1.Cl
InChIKey: AHFOOUQSIFLRFU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.31, ALogP 2.73, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C)cc1
InChIKey: HDQNKCLFEJDAEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 56410 nM (pChEMBL 4.25)
Descriptors: MW 347.41, ALogP 3.62, HBA 4, HBD 0, PSA 42.68, QED 0.48
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1Br)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: DWKRDIXAGYAASJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.35, ALogP 3.72, HBA 6, HBD 1, PSA 82.91, QED 0.4
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(-n4cnnn4)cc3)nc2c1
InChIKey: UFYZHIHZOVSOLD-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.33, ALogP 5.18, HBA 8, HBD 1, PSA 107.96, QED 0.35
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccccc3)nc(NC3CCCCC3N)nc12
InChIKey: NVTINYQXFHNHIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human N-terminal GST/His6-tagged CDK1 (M1 to M297 residues)/CyclinB1 (M1 to V433 residues) expressed in Sf9 insect cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 379.51, ALogP 3.77, HBA 6, HBD 4, PSA 104.54, QED 0.52
Compound (SMILES): C[C@H](CO)Nc1nc(N[C@H]2CC[C@@H](NC(=O)NC(C)(C)CO)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: SDYZNHGTLZXPGK-YHYVQYDKSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 524.64, ALogP 4.02, HBA 7, HBD 6, PSA 131.43, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]2Cc2ccccn2)cc1
InChIKey: JSFGGWBJZGWYEV-FQEVSTJZSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.87, ALogP 3.64, HBA 4, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1
InChIKey: IKSSDTQHCBFPCN-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human PAI-1 assessed as remaining enzyme activity by measuring p-nitroaniline release pre-incubated for 15 mins before 2 nM Spectrozyme tPA substrate addition for 15 mins using 5 nM enzyme and chromogenic substrate S-2288 by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.77, ALogP 4.08, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccncc1
InChIKey: GPOGQKDGSULXOE-HNQUOIGGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 253.26, ALogP 2.71, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Cc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIKey: LWNZEHWQIHUHGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 227.31, ALogP 2.07, HBA 2, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): O=C(NCCCN(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NCCCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: MWROCFGTUYEBMJ-NKEXOLEJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1049.04
Compound (SMILES): NC(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: ORFKJHGQWBTMHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.26, ALogP 3.38, HBA 2, HBD 1, PSA 52.32, QED 0.94
Compound (SMILES): N#Cc1ccnc(N2C(=O)OC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: ATGUENBCVQSOGF-NGQVCNFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 593.54, ALogP 4.35, HBA 6, HBD 1, PSA 115.63, QED 0.43
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: XSWVCJPBSYFGDH-SGUWVVKZSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1861.23
Compound (SMILES): C[C@@H]1SC(c2cc3ccccc3cc2O)=N[C@H]1CO
InChIKey: OHKDLICNPQPHJS-ZANVPECISA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 273.36, ALogP 2.79, HBA 4, HBD 2, PSA 52.82, QED 0.88
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(C)=O)CC3)c1
InChIKey: GBIQHQKYPOHTCD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 559.67, ALogP 3.91, HBA 9, HBD 1, PSA 124.13, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: NMKUHNALTSCROZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 475.41, ALogP 4.44, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CC(C)(C)CC3
InChIKey: AKHYHXQTGLWMRT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase 1 using o-nitrophenyl acetate as substrate
Measurement: Ki = 1871 nM (pChEMBL 5.730000019073486)
Descriptors: MW 282.38, ALogP 4.01, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): COc1cc2ccc3cc2cc1CCCCCCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChIKey: FEUQIHXVXCDEEI-KNJYKZIBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 766.96, ALogP 4.44, HBA 9, HBD 3, PSA 169.44, QED 0.35
Compound (SMILES): O=c1oc2ccc(F)cc2n1Cc1ccc(Cl)cc1
InChIKey: UZMFTYQOMSWPRE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 80780 nM (pChEMBL 4.090000152587891)
Descriptors: MW 277.68, ALogP 3.44, HBA 3, HBD 0, PSA 35.14, QED 0.72
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)C(F)F)CC1
InChIKey: YZEOJOCEOBAYSM-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 674.74, ALogP 5.42, HBA 9, HBD 1, PSA 93.32, QED 0.24
Compound (SMILES): COc1cc(F)c(F)cc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)n1
InChIKey: WBEAFTGSPZEEIR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.52, ALogP 4.13, HBA 9, HBD 2, PSA 118.99, QED 0.4
Compound (SMILES): COc1ccc2oc(=O)c(-c3ccc(Cl)nn3)cc2c1
InChIKey: NBKYJMDVRSXEOW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 288.69, ALogP 2.91, HBA 5, HBD 0, PSA 65.22, QED 0.68
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F
InChIKey: SMBPOOGEYDSPCL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 753.31, ALogP 6.6, HBA 8, HBD 1, PSA 107.1, QED 0.26
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S
InChIKey: ZUPWWCFFFPOUJN-POHAHGRESA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.26, ALogP 3.67, HBA 4, HBD 1, PSA 57.61, QED 0.65