lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@H]1CCc2c(cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: VWXSJQBCFCSEGI-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 387.37, ALogP 5.81, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PMQKCGRFSSLTDY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human H2R expressed in human HEK293T cells incubated for 90 mins by flowcytometry
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1029.4
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: NLIBKESLXRYMGS-VPUSJEBWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 545.73, ALogP 5.84, HBA 6, HBD 2, PSA 100.21, QED 0.26
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)COCC[C@H]2CC1(F)F
InChIKey: HPFYCMCPLABMMZ-WLRWDXFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as reduction in Abeta42 level by cell based assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 453.4, ALogP 2.8, HBA 7, HBD 2, PSA 111.72, QED 0.67
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCCCC3)n2)cc1
InChIKey: XZDDYBCTOCDBDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.33, HBA 5, HBD 2, PSA 84.14, QED 0.87
Compound (SMILES): NS(=O)(=O)CCONc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: NSPMXQZNEZDKOC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.22, ALogP 0.85, HBA 9, HBD 4, PSA 164.96, QED 0.16
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2Br)cc1
InChIKey: LUVQLVJTOZVLDB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 412.16, ALogP 3.89, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccco2)cc1
InChIKey: KPMDAPSHUTZFMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 280.35, ALogP 1.26, HBA 4, HBD 2, PSA 85.33, QED 0.78
Compound (SMILES): Cc1c(COc2ccc3cc(CNCCO)ccc3c2)cccc1-c1ccccc1
InChIKey: IDGQHLRWLQXWSX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human Fc-tagged PD1 N-terminal domain (Leu25 to Gln167 residues) expressed in HEK293 cells/human His-tagged PDL1 (Phe19 to Arg238 residues) expressed in HEK293 cells protein-protein interaction after 40 mins by APC-labeled anti-His antibody/Eu-labeled anti-human IgG based HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 5.48, HBA 3, HBD 2, PSA 41.49, QED 0.39
Compound (SMILES): Nc1nc(-c2ccc(OCCCl)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: OIMCHLKQSFSGLC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.82, ALogP 2.75, HBA 7, HBD 1, PSA 87.44, QED 0.54
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CCCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: KSFZZBKQLOPCMF-WHOSBYHWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 531.7, ALogP 5.45, HBA 6, HBD 2, PSA 100.21, QED 0.3
Compound (SMILES): COc1ccccc1CC[C@@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: CDZQINDPHHFTHS-FMNCTDSISA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant C-terminal GFP-fused S1P1 expressed in CHO cells assessed as induction of receptor internalization incubated for 50 mins by fluorescence based confocal laser scanning microscopic analysis
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 459.52, ALogP 4.51, HBA 4, HBD 3, PSA 102.01, QED 0.5
Compound (SMILES): S=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: MQGITIPSCMYMEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at recombinant human 5-HT2A expressed in human U2OS cells by pathhunter beta-arrestin assay
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 385.58, ALogP 2.73, HBA 5, HBD 1, PSA 44.29, QED 0.79
Compound (SMILES): CN(C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc5ccncc5c4)=CC[C@@H]32)C1
InChIKey: OMXPPLKRCNPLSE-HUJRVBEYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of biotinylated ligand binding to wild-type human partial length CDK8 (M1 to T360 residues) expressed in Escherichia coli BL21 measured after 1 hr by kinomescan assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.66, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CNc1nc(NC2CCCC(C(=O)NCc3ccccc3C(F)(F)F)C2)nc(N2CCN(C)CC2)n1
InChIKey: YCMNQPDTJCUTEK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 506.58, ALogP 2.97, HBA 8, HBD 3, PSA 98.31, QED 0.53
Compound (SMILES): C=CC(=O)NCCOc1cc(C(O)c2ccccc2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: SIUAOAWSNLYLKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 502.52, ALogP 5.41, HBA 4, HBD 4, PSA 103.03, QED 0.16
Compound (SMILES): Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3O)CC2)n[nH]1
InChIKey: OKQSPKKMFXURBD-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full length recombinant C-terminal His-taged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N''-diacetylchitotrioside as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 426.95, ALogP 3.46, HBA 6, HBD 3, PSA 94.3, QED 0.54
Compound (SMILES): C[C@@H]1C[C@H]1COC(C)(C)[C@@H]1C[C@H]1[C@]12CN(c3ncccn3)C[C@H]1CSC(N)=N2
InChIKey: BFGQEVKVRRYAQC-IFEDNLKFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 401.58, ALogP 2.8, HBA 7, HBD 1, PSA 76.63, QED 0.79
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CC(=O)N2Cc2cccc(Cl)c2)cc1
InChIKey: GJTVPXUQCGHURC-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.98, ALogP 5.84, HBA 4, HBD 0, PSA 48, QED 0.42
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Cl
InChIKey: FEJKGMZPNSBOTF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells using [3H] E1S as substrate incubated for 20 hrs by scintillation spectrometry analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 384.88, ALogP 2.62, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): CNC(=O)c1ccc(=O)n(Cc2cc(Br)ccc2F)c1
InChIKey: GWUMCWHPIGGSQS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 339.16, ALogP 2.16, HBA 3, HBD 1, PSA 51.1, QED 0.93
Compound (SMILES): CC1(Cn2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)cn2)COC1
InChIKey: QFZPBPYLDQVEKG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in mouse NIH/3T3 cells by cell-based luciferase assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 450.54, ALogP 4.28, HBA 9, HBD 1, PSA 88.25, QED 0.55
Compound (SMILES): C#CCOc1ccc(C[C@@H]2NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc3ccccc3)OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC2=O)cc1
InChIKey: WVTPDUPEUGZCKP-JAWKZICPSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Substrate activity at OATP1B1 (unknown origin) expressed in HEK293 cells assessed as cytotoxicity incubated for 48 hrs by sulforhodamine B assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1083.25
Compound (SMILES): CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: QSEQWAIRBDLQKI-HTXNQAPBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 285.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 404.47, ALogP 3.02, HBA 7, HBD 1, PSA 120.59, QED 0.52
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C1COC1)C2
InChIKey: QKLROSRUQBSAMC-NMGKINTBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.5, ALogP 3.32, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: ALIJNJWQOZKBPP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.27, ALogP 3.13, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2ccc3ccccc3c2)cc(OC)c1OC
InChIKey: PUIFEAQLHNIDGH-MPIKPJSNSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 474.6, ALogP 5.18, HBA 5, HBD 1, PSA 60.03, QED 0.51
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccccc2)CO1.[I-]
InChIKey: GVMIRORNTIIECQ-DFQHDRSWSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 236.34, ALogP 1.85, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1
InChIKey: FSWBQPGSMBLQBY-NDEPHWFRSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant human N-terminal GST-tagged PDGFRbeta cytoplasmic domain (557 to 1106 residues) expressed in baculovirus expression system using FAM-labelled P22 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 590.71, ALogP 6, HBA 8, HBD 3, PSA 113.99, QED 0.2
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCC[C@@H]1c1ccnn1C
InChIKey: ZVPSWCAUXFLKFN-PBHICJAKSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.49, ALogP 3.17, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccc(F)cc2)c1=O
InChIKey: DEWOJTIPOJTWSF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 1.29, HBA 4, HBD 2, PSA 80.2, QED 0.86
Compound (SMILES): COc1ccccc1-c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2c1
InChIKey: HNAOMIOYTIHHCR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 508.54, ALogP 6.24, HBA 5, HBD 2, PSA 67.66, QED 0.3
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cc2cnn(-c3ccc(F)cn3)c2)c1
InChIKey: GJIDHTCQPKWTIL-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 447.47, ALogP 2.73, HBA 8, HBD 0, PSA 90.96, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
InChIKey: QNQVGWPXBWZBQX-GOSISDBHSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.62, ALogP 5.09, HBA 8, HBD 2, PSA 100.11, QED 0.3
Compound (SMILES): COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C2CC2)CC1
InChIKey: QWKZREQFPCVBBG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer binding based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 548.69, ALogP 4.33, HBA 7, HBD 1, PSA 75, QED 0.33
Compound (SMILES): CCN(CCCF)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: SNXLPFAADBEOGS-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 651.53, ALogP 4.67, HBA 7, HBD 3, PSA 128.7, QED 0.29
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: IUJTVDNJFPZYBL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJL9
Assay: Agonist activity at mouse BLT2 expressed in CHO cells assessed as induction of calcium accumulation
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.48, ALogP 5.78, HBA 2, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): COc1ccnc(-c2nc(O)c(O)c(C(=O)N[C@H](C)C3CCCCC3)n2)c1
InChIKey: NVHGMWWFUVHRFA-LLVKDONJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2 expressed in baculovirus infected insect cells using luciferin-1A2 as substrate preincubated with enzyme-substrate mixture for 30 mins followed by further incubation with NADPH for 30 mins by CYP450 luciferase Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.43, ALogP 2.66, HBA 7, HBD 3, PSA 117.46, QED 0.74
Compound (SMILES): CCCCCN1C(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)=C(O)C2C1C=NN2C
InChIKey: YMPGOMOXSWUINN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55,940 from recombinant human CB2R expressed in HEK293 cell membranes
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 414.55, ALogP 2.58, HBA 5, HBD 2, PSA 85.24, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCc2ccccc2)cc1
InChIKey: GOHYUTQRLFALLQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 4.23, HBA 6, HBD 2, PSA 91.01, QED 0.58
Compound (SMILES): CC(C)c1onc(-c2ccccc2Cl)c1COc1ccc(COc2ccc(OCC(=O)O)cc2)cc1
InChIKey: HLNMYYHETAUQJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 507.97, ALogP 6.74, HBA 6, HBD 1, PSA 91.02, QED 0.24
Compound (SMILES): Cc1ccccc1Nc1nc(NCc2ccncc2)ncc1Cl
InChIKey: MWRZAIKYCGJIAC-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.8, ALogP 4.19, HBA 5, HBD 2, PSA 62.73, QED 0.74
Compound (SMILES): COCCCn1cc(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)c(C(=O)O)c1
InChIKey: FCCNNAYGKXBWMH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109A receptor (unknown origin) expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS binding based microbeta scintillation counting analysis
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.41, ALogP 1.94, HBA 9, HBD 3, PSA 152.6, QED 0.42
Compound (SMILES): N[C@@H]1CC[C@@H](n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)C1
InChIKey: GSSYGYIGZAPQNL-CHWSQXEVSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human plasma myeloperoxidase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 334.35, ALogP 4.1, HBA 3, HBD 2, PSA 59.63, QED 0.74
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(CN(C)c3ccccc3)CC[C@H](NS(N)(=O)=O)[C@@H]2C1
InChIKey: HMKCOKHJISOEPL-NSVAZKTRSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at LRH1 (unknown origin) by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.71, ALogP 5.51, HBA 3, HBD 2, PSA 75.43, QED 0.42
Compound (SMILES): NC1=N[C@@]2([C@H]3C[C@@H]3NC(=O)c3ccc(F)cn3)COC[C@H]2CS1
InChIKey: OWWIYTVWTQBRDL-FGAILIKWSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.39, ALogP 0.79, HBA 6, HBD 2, PSA 89.6, QED 0.85
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](N3CC(OC4CC4)C3)CC2)c2c(F)cccc12
InChIKey: QYPHMVNUAXKSKU-CEMLEFRQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 580.77, ALogP 5.72, HBA 6, HBD 2, PSA 79.36, QED 0.32
Compound (SMILES): C/C=C/C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C[C@H](C)CO)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cn(C(C)(C)[C@H]3CO3)c3ccccc23)NC1=O
InChIKey: DGKNQNVQRNNGQR-SIXSPEHTSA-N
Target: ATP-dependent Clp protease ATP-binding subunit ClpC1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPC9
Assay: Binding affinity to recombinant full length Mycobacterium tuberculosis H37Rv ClpC1 (1 to 842 residues) expressed in Escherichia coli BL21 cells by surface plasmon resonance analysis
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1044.26
Compound (SMILES): Nc1nc(N2CCC(N3Cc4cc(Cl)cc(Cl)c4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIKey: WPZQNFSRLMGQET-IBGZPJMESA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full length recombinant C-terminal His-taged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N''-diacetylchitotrioside as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 507.85, ALogP 4.82, HBA 6, HBD 2, PSA 83.3, QED 0.53
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CNC2CCCC2)c1.Cl
InChIKey: YQTSVUUKORJTMR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 292.38, ALogP 2.31, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): O=CN1CCC[C@H](NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2NC(=O)c2cc(-c3ccccc3Cl)on2)C1
InChIKey: UUMCZQUDMGKZQP-XZOYJPPVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 166.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 586.07, ALogP 2.15, HBA 7, HBD 2, PSA 141.92, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1
InChIKey: YOOCGHPPGWOFFL-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as V1/2 of slow inactivation at 10 Hz frequency at -120 mV holding potential by single pulse protocol based manual patch clamp assay
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 520.53, ALogP 4.05, HBA 7, HBD 1, PSA 93.65, QED 0.54
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCc1cccc(n1)Nc1cc2ccn1
InChIKey: ZOBZVCDRKRZKKJ-OYHNWAKOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.46, ALogP 1.75, HBA 7, HBD 2, PSA 120.24, QED 0.72
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](C#N)CC3)c12
InChIKey: ZKANCMWBNLSWJW-MGCOHNPYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 256.31, ALogP 2.36, HBA 3, HBD 2, PSA 85.33, QED 0.82
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: PBCMEMSCRABQIC-GVDBMIGSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 505.51, ALogP -1.46, HBA 11, HBD 4, PSA 204.29, QED 0.3
Compound (SMILES): CC(C)CCOc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c2ccccc12
InChIKey: NWAOQGHOAHEBFM-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D4B1
Assay: Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 528.49, ALogP 6.27, HBA 4, HBD 0, PSA 51.54, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZBSYUHARQMDFNT-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1025.18
Compound (SMILES): CC[C@@](O)(c1cnn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)c1)C(F)(F)F
InChIKey: KJVRSANDCLPFGO-HSZRJFAPSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Inhibition of human mGluR3 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.44, ALogP 4.54, HBA 5, HBD 2, PSA 94.03, QED 0.4
Compound (SMILES): COC(=O)C1=Cc2ccc(Cl)cc2OC(=O)C1
InChIKey: CDDIGSXJUAIFCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 252.65, ALogP 2.21, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): CS(=O)(=O)N[C@@H]1CCCc2c1cncc2N1Cc2cc(Cl)ccc2C1=O
InChIKey: JAEZOGFUSGUUOU-MRXNPFEDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 9352 nM (pChEMBL 5.03000020980835)
Descriptors: MW 391.88, ALogP 2.82, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): O=C1NC(=O)C(CCCCCCCC(F)CF)(Cc2ccccc2)C(=O)N1
InChIKey: MBHDDZHFZICCLX-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human active MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.44, ALogP 3.62, HBA 3, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): NCC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: TXGUECVFNFKTBD-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human aPKCiota using CREBtide as substrate incubated for 3 hrs in presence of ATP by kinase Glo luminescent assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 379.53, ALogP 3.81, HBA 6, HBD 1, PSA 67.93, QED 0.75
Compound (SMILES): COc1ccc(C(=O)O[C@@H]2C[N@@]3Cc4c(cc5c(c4OC)OCO5)[C@@]24C=C[C@H](OC)C[C@H]34)cc1
InChIKey: QACGNHJYHTTWOX-OHBSULSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.5, ALogP 3.07, HBA 8, HBD 0, PSA 75.69, QED 0.49
Compound (SMILES): Cc1nnc(NC(=O)/C(=N/N2CCCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1
InChIKey: WIKVHIKBCYBPHW-CJLVFECKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.53, ALogP 2.22, HBA 8, HBD 1, PSA 104.62, QED 0.72
Compound (SMILES): CN(CCCc1ccccc1)C1CCc2cc(CO)sc2CC1
InChIKey: UAMICTNBFXMAML-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 329.51, ALogP 4.05, HBA 3, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: PBXCPFNNNZUANE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of CB1 receptor (unknown origin) expressed in Flpin-CHO cells incubated for 10 mins by Eu-cAMP tracer based cAMP accumulation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 4.98, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COc1ccccc1CC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIKey: IKCKBJMUSGLXLU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in rat FRT cells
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 399.47, ALogP 3.34, HBA 7, HBD 1, PSA 82.57, QED 0.63
Compound (SMILES): CCCc1ccc2c3c1CCN3CCNC2
InChIKey: SWJXBNJIPGXWKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 216.33, ALogP 2.1, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2cc(-c3ccc(F)cn3)nn2)c1
InChIKey: FHNOEJCFWIIASK-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 448.46, ALogP 2.26, HBA 9, HBD 0, PSA 103.85, QED 0.46
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc(NC(C)=O)ccc1CC3N(C)CC2
InChIKey: ZKWZUVGPRUXMER-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human D1 receptor
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 352.43, ALogP 3.41, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: VSLYFUGBCWJBOI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 3.08, HBA 6, HBD 2, PSA 91.74, QED 0.83
Compound (SMILES): NCC1CCN(CCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1
InChIKey: JVIPLUYJZRXSCQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor expressed in CHO cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 486.58, ALogP 2.13, HBA 9, HBD 3, PSA 136.57, QED 0.36
Compound (SMILES): CC(C)(O)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: IEAPTAHBSJIEKO-JOCHJYFZSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement FD by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 433.5, ALogP 4.18, HBA 5, HBD 3, PSA 102.01, QED 0.52
Compound (SMILES): Cc1cc(C(=O)CCCCC[C@H](NC(=O)C2CN(C)C2)c2ncc(-c3ccccc3F)[nH]2)no1
InChIKey: NWSMVLJLEXXRHR-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 467.55, ALogP 4.06, HBA 6, HBD 2, PSA 104.12, QED 0.33
Compound (SMILES): C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(=O)N(C)C)c2ncc(N3CC([C@H]4CCCN(CCO)C4)C3)nc21
InChIKey: JMMDNGQPMIFOFP-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis preincubated for 30 mins followed by CCL22 addition and measured after 60 mins in presence of 100% human serum by CellTiter-Glo assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 546.5, ALogP 3.58, HBA 8, HBD 1, PSA 90.62, QED 0.48
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2nc3ccc(C(=O)O)cc3n2C2CCC2)cc1
InChIKey: OGVJMSLERDZYFC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1104 nM (pChEMBL 5.960000038146973)
Descriptors: MW 576.48, ALogP 8.79, HBA 6, HBD 1, PSA 90.38, QED 0.2
Compound (SMILES): COc1ccc(Cn2c(=O)sn(-c3c(C)noc3C)c2=O)cc1
InChIKey: PJHKEMCPHRCIPK-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.37, ALogP 1.72, HBA 8, HBD 0, PSA 79.26, QED 0.73
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ncccc23)CCc2cc(O)ccc21
InChIKey: NBJYPTQHFDBQQA-XYOKQWHBSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human recombinant Haspin (470 to 798 residues) expressed in bacteria using Histone H3 and ARTKQTARKSTGGKAPRKQLA as substrate in presence of ATP incubated for 50 mins by ADP-GloTM assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 290.32, ALogP 3.48, HBA 3, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2cc(-c3ccc(F)cc3)cn2)c1
InChIKey: AQFPGDOPAWNDQW-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 0.784 nM (pChEMBL 9.109999656677246)
Descriptors: MW 446.49, ALogP 3.47, HBA 7, HBD 0, PSA 78.07, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2cccc(F)c2)nn1
InChIKey: VGBOIPUCSIXDBW-SOFGYWHQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
Measurement: IC50 = 12240 nM (pChEMBL 4.909999847412109)
Descriptors: MW 369.35, ALogP 3.09, HBA 6, HBD 1, PSA 86.47, QED 0.64
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2cc(C(F)(F)F)ccn2)nc(O)c1O)C1CCCCC1
InChIKey: SUJOGBKIZQSQCL-SNVBAGLBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human microsomal CYP1A2 expressed in baculovirus infected insect cells using luciferin-1A2 as substrate preincubated with enzyme-substrate mixture for 30 mins followed by further incubation with NADPH for 30 mins by CYP450 luciferase Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.4, ALogP 3.67, HBA 6, HBD 3, PSA 108.23, QED 0.71
Compound (SMILES): Cc1ccc(-c2ncnc(-c3nc4cc(C(=N)N)ccc4[nH]3)c2O)cc1
InChIKey: GIZWYEKUGVKHED-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated factor X (unknown origin) using CH3O-CO-D-CHG-Gly-Arg-pNA-AcOH as substrate by fluorescence based assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.38, ALogP 2.98, HBA 5, HBD 4, PSA 124.56, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc[nH]c3c1)cn2-c1ccc(OCCNCCO)cc1
InChIKey: SQCHQUSSWKGEMI-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of thyroid peroxidase (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 428.5, ALogP 3.11, HBA 7, HBD 4, PSA 114.01, QED 0.28
Compound (SMILES): CCn1c(-c2ccc(C)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: ZHLIQEMYLLHZKS-CZIZESTLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 373.5, ALogP 3.42, HBA 5, HBD 1, PSA 77.45, QED 0.76
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1.[I-]
InChIKey: DEUXKIKRZGQXBZ-JIMLSGQQSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 388.53, ALogP 4.79, HBA 2, HBD 0, PSA 18.46, QED 0.59
Compound (SMILES): Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C)n2)cc1
InChIKey: WKQSTSMUIMPQMP-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.82, ALogP 5.23, HBA 4, HBD 2, PSA 49.84, QED 0.69
Compound (SMILES): COc1ccc(OC[C@H]2c3cccn3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MSEYNGCVBYZQIF-NRFANRHFSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.87, ALogP 4.43, HBA 4, HBD 0, PSA 43.7, QED 0.64
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1CC(C)C
InChIKey: PSIDHIJWKPNJFR-FQEVSTJZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells co-expressing Galphaq16 assessed as increase in intracellular calcium mobilization measured at 1 sec intervals for 90 secs by calcium 5 dye based FLIPR assay
Measurement: EC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 485.63, ALogP 5.16, HBA 6, HBD 2, PSA 102.68, QED 0.43
Compound (SMILES): CON(C)C(=O)[C@@H]1CC2=C(CCCC2(C)C)C[C@H]1c1ccccc1
InChIKey: OYAZTYLQOQBWQM-ZWKOTPCHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)/Bid interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 327.47, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CCC2(CC1)CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: HHIRKUWNXWZRBC-MHZLTWQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 545.73, ALogP 5.84, HBA 6, HBD 2, PSA 100.21, QED 0.28
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)c1
InChIKey: NSZIJGFCWWBRDM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in mouse NIH/3T3 cells by cell-based luciferase assay
Measurement: IC50 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 469.57, ALogP 3.95, HBA 8, HBD 2, PSA 107.37, QED 0.51
Compound (SMILES): C[N@+]12CC[C@H](CC1)[C@@H](NC(=O)Nc1ccc(F)cc1-c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIKey: GFFHRGFPRHZDSW-YKMBLRCFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 354.45, ALogP 3.85, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1C(=O)C1CCC1
InChIKey: NZRLOBNPXQYNNS-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta in human whole blood assessed as inhibition of anti-IgE-stimulated CysLt release in basophils preincubated for 30 mins followed by anti-IgE stimulation and measured after 20 mins
Measurement: IC50 = 1562 nM (pChEMBL 5.809999942779541)
Descriptors: MW 365.44, ALogP 1.59, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): COc1cccc(-c2ccc(S(=O)(=O)N3CCC34CN(C#N)C4)cc2)c1
InChIKey: XXJVKDUVRKJLIT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH expressed in Escherichia coli using fluorogenic AAMCA as substrate by fluorimetric assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 369.45, ALogP 2.29, HBA 5, HBD 0, PSA 73.64, QED 0.77
Compound (SMILES): C/C=C/C(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: DIUCETHJMMGOGG-DUXPYHPUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.42, ALogP 4.72, HBA 3, HBD 3, PSA 82.8, QED 0.3
Compound (SMILES): COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1
InChIKey: ATISKRYGYNSRNP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse BMDC cells assessed as immunostimulatory activity by measuring increase in IL6 secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 359.34, ALogP 0.47, HBA 8, HBD 3, PSA 145.35, QED 0.52
Compound (SMILES): COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CCc2nc3ccccc3s2)cc(OC)c1OC
InChIKey: AFTDZOGTGOFYRJ-OWZKRDHZSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of forskolin-induced cAMP accumulation by DiscoveRx cell based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.65, ALogP 4.68, HBA 7, HBD 1, PSA 72.92, QED 0.49
Compound (SMILES): Cc1nc(S(C)(=N)=O)ccc1-c1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIKey: WEYDDJKJZQNJEX-PXYRPBPISA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in histone H2AX phosphorylation measured after 30 mins by immunofluorescence cytometric assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.57, ALogP 3.65, HBA 8, HBD 2, PSA 120.74, QED 0.47
Compound (SMILES): Nc1nccc2cc(CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC3CC3)NC3CCCCC3)ccc12
InChIKey: XSTIIYMAULUKBM-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 463.63, ALogP 3.52, HBA 5, HBD 3, PSA 100.35, QED 0.56
Compound (SMILES): Cc1cc2c3c(c1)-c1c(O)cc(-c4cc5ccc(O)cc5o4)cc1O[C@@]3(c1ccc(O)cc1O)Oc1cc(O)ccc1-2
InChIKey: SMHBZVSVLIBGGO-UUWRZZSWSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64578
Assay: Inhibition of SERCA1 in rat INS-1E cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
Measurement: IC50 = 18170 nM (pChEMBL 4.739999771118164)
Descriptors: MW 558.54, ALogP 7.26, HBA 8, HBD 5, PSA 132.75, QED 0.15
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(CCN3CCOCC3)c2)c1=O
InChIKey: PQXVXGDWQJFFLJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 438.53, ALogP 1.02, HBA 6, HBD 2, PSA 92.67, QED 0.64