lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)c(NC2=NCCN2)c2ccccc12
InChIKey: VNYZIZFCJZBFKQ-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 259.74, ALogP 3.17, HBA 3, HBD 2, PSA 36.42, QED 0.83
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCC(=O)O)C4)C3)cnc12
InChIKey: IOMCSMYZEXMHLJ-SJORKVTESA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.46, ALogP 4.67, HBA 7, HBD 1, PSA 87.38, QED 0.49
Compound (SMILES): NCc1cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QNXJZDHYFJMIDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 0.2692 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1302.6
Compound (SMILES): COc1cc(C2=CC3=NOC(CO)(c4ccc(F)cc4)N3CCO2)ccc1-n1cnc(C)c1
InChIKey: ANQFDNCBCZMHHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in HEK293 cells transfected with human APP with Swedish and London familial AD mutation assessed as reduction in Abeta42 levels incubated for 5 hrs by sandwich immuno-assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 450.47, ALogP 3.19, HBA 8, HBD 1, PSA 81.34, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: WPAPMTVRJOBWPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.88, ALogP 1.59, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): O=C(NCCC1=CCCCC1)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1
InChIKey: ZXXFFUNNRFZIPG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 439.52, ALogP 5.73, HBA 4, HBD 2, PSA 76.24, QED 0.39
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4cccs4)c(C)nc23)C1
InChIKey: KBAHWLBOZCNRIT-CQSZACIVSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.47, ALogP 2.79, HBA 6, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): Cn1nccc1-c1ccc(C(OC2CN(C#N)C2)c2ccccc2)cc1
InChIKey: SYZOYORQLDZYRT-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 344.42, ALogP 3.36, HBA 5, HBD 0, PSA 54.08, QED 0.67
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3cnc4ccccc4c3)oc2c1
InChIKey: JTNOFMOZIWTIGU-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 352.33, ALogP 4.61, HBA 5, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(c3ccc(C(=O)N4CCOCC4)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: SICOKTZOICPOFP-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 491.59, ALogP 5.68, HBA 5, HBD 0, PSA 54.37, QED 0.36
Compound (SMILES): CC(Oc1cc(-c2cn(C)c3ccccc23)cnc1N)c1cc(F)ccc1Cl
InChIKey: XPKCGSYCBAXYKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 395.87, ALogP 5.76, HBA 4, HBD 1, PSA 53.07, QED 0.48
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIKey: LEJHSUGFSITHDH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.47, ALogP 2.73, HBA 7, HBD 2, PSA 94.25, QED 0.71
Compound (SMILES): CN1CCCN(c2ccc(C#CC(C)(O)c3nccs3)cc2Nc2ncnc3[nH]ccc23)CC1
InChIKey: ZOGXQXXAXIZDKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 473.61, ALogP 3.56, HBA 8, HBD 3, PSA 93.2, QED 0.39
Compound (SMILES): O=C(NCc1ccc(OCc2ccc(B(O)O)cc2)cc1)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: YVLZFMCOVOYTTQ-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.32
Compound (SMILES): CCNC(=O)c1cnc2ccc(-c3ccnc(N)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: LDTWDTRUGHYMIA-SAABIXHNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 447.59, ALogP 3.56, HBA 7, HBD 3, PSA 109.06, QED 0.51
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccc(N4CCCC4=O)cc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIKey: USFMBPYGDINQSS-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Binding affinity to HCV NS5A polymerase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 638.14, ALogP 9.07, HBA 5, HBD 1, PSA 84.66, QED 0.18
Compound (SMILES): CCn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: IOSNNZPXZMYXRO-WJTDDFOZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 9703.4 nM (pChEMBL 5.010000228881836)
Descriptors: MW 435.57, ALogP 4.78, HBA 5, HBD 1, PSA 77.45, QED 0.49
Compound (SMILES): Fc1ccc(N2CCCCn3nc(N[C@@H]4[C@@H]5CC[C@H]4CN(c4ccnc(C(F)(F)F)c4)C5)nc32)cc1F
InChIKey: WQCCBXNMIRUREM-MFKICJERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells overexpressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in total amyloid beta (1 to 42 residues) production measured after 24 hrs by AlphaLISA assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 519.52, ALogP 5.23, HBA 7, HBD 1, PSA 62.11, QED 0.48
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4cccnc4)c3CC[C@H]12
InChIKey: BJNSZKFTGDPQJX-LVJZWUNYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 407.48, ALogP 4.09, HBA 6, HBD 0, PSA 92.42, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](Nc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1)C(=O)OC
InChIKey: FJFBNALMCPSSLK-LRDDRELGSA-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 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.91, ALogP 2.63, HBA 9, HBD 2, PSA 118.57, QED 0.59
Compound (SMILES): CC[C@@]12C=C(COC(=S)Nc3cccc(C)c3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: SCPYGQFMZOBJLW-IAPPQJPRSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 39910 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.64, ALogP 6.31, HBA 4, HBD 1, PSA 29.43, QED 0.47
Compound (SMILES): CC[C@@]12C=C(COC(=S)N(C(=O)C3CC3)c3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIKey: NRKHVUXQDDELGQ-MVSFAKPFSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin)
Measurement: IC50 = 60170 nM (pChEMBL 4.21999979019165)
Descriptors: MW 511.69, ALogP 6.33, HBA 5, HBD 0, PSA 37.71, QED 0.38
Compound (SMILES): COc1cc(OC)c2c3c([nH]c2c1)-c1nc2ccccc2c(=O)n1CC3
InChIKey: OKYOJROCTHEQMQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 45620 nM (pChEMBL 4.340000152587891)
Descriptors: MW 347.37, ALogP 3.12, HBA 5, HBD 1, PSA 69.14, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C([C@](C)(OC)c1ccc(OC)c(OC)c1O)=NCC2
InChIKey: QCPXRYKFJUHMHK-JOCHJYFZSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human CE1 using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 3.33, HBA 7, HBD 1, PSA 78.74, QED 0.77
Compound (SMILES): N#CN=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccc(C#N)cc1
InChIKey: JJTXCTVPZBDASI-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 405.48, ALogP 3.58, HBA 5, HBD 2, PSA 118.14, QED 0.76
Compound (SMILES): CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ncccc21
InChIKey: DZZYQGVHBPQMKZ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.46, ALogP 3.37, HBA 7, HBD 0, PSA 70.53, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)C(=O)c2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: CXQMGZMMPPKKJL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by addition of ATP and nigericin further incubated for 1 hrs and measured post ATP addition 1 hr by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.47, ALogP 2.66, HBA 4, HBD 1, PSA 80.31, QED 0.65
Compound (SMILES): O=C1c2ccc(F)cc2C(=O)c2c1nnn2-c1cc(F)c(-c2ccccc2F)c(F)c1
InChIKey: UHGWEIARFNVLRF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.33, ALogP 4.27, HBA 5, HBD 0, PSA 64.85, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)cc1
InChIKey: CRDQGGLSRCGGPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 90.53 nM (pChEMBL 7.039999961853027)
Descriptors: MW 265.29, ALogP 1.26, HBA 5, HBD 1, PSA 99.08, QED 0.9
Compound (SMILES): NC(=O)Cc1cccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccno2)c1
InChIKey: CEPVPZWDNZPXCM-KRWDZBQOSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as induction of Galphaq-stimulated IP1 formation incubated for 2 hrs by FRET assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.46, ALogP 2.41, HBA 5, HBD 3, PSA 127.32, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)O)cc2Cl)cccc1-c1ccncc1
InChIKey: WKMCPMYROYSXNJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 556.06, ALogP 6.69, HBA 6, HBD 2, PSA 104.47, QED 0.21
Compound (SMILES): CC(C)CCN1c2nc(Nc3ccc(O)cc3)ncc2N(C)C(=O)C1C
InChIKey: SYAVITDEMCFFQU-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of full length human GST-tagged RSK2 using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 355.44, ALogP 3.14, HBA 6, HBD 2, PSA 81.59, QED 0.8
Compound (SMILES): Cc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)c2s1
InChIKey: KJLOQQLOFNVZKL-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.93, ALogP 3.66, HBA 5, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NCCCC(=O)Nc1cccc3c1CN(C1CCC(=O)NC1=O)C3=O)C(=O)N2C
InChIKey: GDYGHLVPTOBGTE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 138.4 nM (pChEMBL 6.860000133514404)
Descriptors: MW 717.78, ALogP 4.22, HBA 8, HBD 3, PSA 174.26, QED 0.16
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2cccc(Oc3ccccc3)c2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: JFOSCKIZGFLWTJ-WAQYZQTGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 599.69, ALogP 6.15, HBA 5, HBD 5, PSA 138.56, QED 0.09
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc(Cl)c3F)(C1)C2
InChIKey: BJDZZPNMTPFTGV-BQXHSLBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 404.84, ALogP 4.55, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](N=[N+]=[N-])C4)cc(C)nn23)cc1OC
InChIKey: UXSAGWNWQRYKEX-OAHLLOKOSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.45, ALogP 3.92, HBA 7, HBD 0, PSA 100.65, QED 0.37
Compound (SMILES): CC(C)c1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: VCHBBLKMWHUOMF-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 437.98, ALogP 4.89, HBA 7, HBD 2, PSA 69.21, QED 0.57
Compound (SMILES): Cc1cc(C)c(-c2ccc(N)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: WSFFMTWYIVNIGW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.5, ALogP 5.17, HBA 5, HBD 2, PSA 90.13, QED 0.45
Compound (SMILES): CN1c2ccc(NC(=S)Nc3ccc(C(F)(F)F)cc3)cc2C(C)(C)C(O)C1(C)C
InChIKey: VBTDJOSBTQDKPN-UHFFFAOYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Binding affinity to mortalin substrate binding domain (unknown origin)
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.53, ALogP 5.38, HBA 3, HBD 3, PSA 47.53, QED 0.55
Compound (SMILES): CCOC(=O)c1cc(-c2cn(Cc3cccc4ccccc34)cc2-c2ccc(OCc3cccc4ccccc34)cc2)n[nH]1
InChIKey: ZKVYADZMYIWEQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant His-tagged HIV-1 group M subtype B reverse transcriptase p66/p51 expressed in Escherichia coli M15 using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate incubated for 1 hr
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 577.68, ALogP 8.66, HBA 5, HBD 1, PSA 69.14, QED 0.17
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2nccc3[nH]ccc23)c1=O
InChIKey: HNNDLCHTVLYWGT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.39, ALogP 1.02, HBA 5, HBD 3, PSA 108.88, QED 0.63
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(CC3CSCS3)CC2)cc1
InChIKey: XEXPDXRCIKIYJT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 293.5, ALogP 3.75, HBA 3, HBD 0, PSA 3.24, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: XUZAPZXRPBHILS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 479.38, ALogP 3.61, HBA 7, HBD 2, PSA 115.04, QED 0.3
Compound (SMILES): c1ccc2cc(-c3nnc(N4CCC4)cc3-c3ccncc3)ccc2c1
InChIKey: NSIQFTBMQJYJFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 338.41, ALogP 4.57, HBA 4, HBD 0, PSA 41.91, QED 0.55
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: RCXJYPLURGYACL-GFCCVEGCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated calcium flux after 1 hr in dark condition measured for 180 sec
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 326.4, ALogP 2.08, HBA 3, HBD 3, PSA 91.22, QED 0.75
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3C[C@@H]4C[C@H]3CO4)c(F)c2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: AHAHCYJWKPEBTM-MPBFVXIFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 668.85, ALogP 6.09, HBA 6, HBD 2, PSA 86.9, QED 0.25
Compound (SMILES): Cc1nocc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: ZYJNQADKOHWGFR-LMUOQGPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 99.3 nM (pChEMBL 7)
Descriptors: MW 575.71, ALogP 6.11, HBA 7, HBD 1, PSA 80.85, QED 0.25
Compound (SMILES): CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2
InChIKey: RCNDSWSSGVXBEN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 485.38, ALogP 5.06, HBA 5, HBD 1, PSA 65.38, QED 0.51
Compound (SMILES): C[C@H](CC#N)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VYIBOJZTFLRYQZ-MAGGAUTPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter gene assay
Measurement: EC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 359.55, ALogP 4.53, HBA 3, HBD 2, PSA 64.25, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: MAHNWXPHOIMAJA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.79, ALogP 4.82, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: GLGQZYWTNAOWHT-JTHGQSKGSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Agonist activity at LPA1 receptor (unknown origin) stably expressed in rat RH7777 cells assessed as increase in intracellular calcium level by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.47, ALogP 4.26, HBA 5, HBD 3, PSA 113.29, QED 0.13
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: FXFOHTAWOBCUMG-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.55, ALogP 4.5, HBA 6, HBD 0, PSA 47.06, QED 0.57
Compound (SMILES): O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(OCc3cccc4ccccc34)cc2o1
InChIKey: GZZIGJSCWWTILI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 446.46, ALogP 6.3, HBA 5, HBD 0, PSA 69.65, QED 0.3
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCc3cc(C(=O)NCCN4CCC(N5CCC(n6c(=O)[nH]c7ccccc76)CC5)CC4)cc(C(=O)NCCN4CCN(CCCCC5CCN(CC(=O)N6c7ccccc7NC(=O)c7ccccc76)CC5)CC4)c3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DAWVVXBEXHVVPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1688.19
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3c(-c4ccccc4)n(C)c4ncccc34)cc1)CC2
InChIKey: IWVRAZGXUGXZDE-FOCLMDBBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of Pgp-mediated DOX resistance in human SW620/AD300 cells assessed as potentiation of DOX-induced cytotoxicity by measuring DOX IC50 at 1 uM incubated for 48 hrs by SRB assay (Rvb = 33.39 +/- 7.08 uM)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 572.71, ALogP 6.51, HBA 6, HBD 1, PSA 68.62, QED 0.2
Compound (SMILES): O=C(O)c1cccc(COc2ccc(O)cc2)c1
InChIKey: OVNMOQZSBUEBSL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DHFR expressed in Escherichia coli BL21(DE3) cells using DHF as substrate and NADPH as cofactor by fluorimetric analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 244.25, ALogP 2.67, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](Cc3ccncc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12
InChIKey: HNEBGACVLREUNV-KLJDGLGGSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 FK1 domain (1 to 148 residues) (unknown origin) by isothermal calorimetric analysis
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 666.81, ALogP 1.4, HBA 8, HBD 6, PSA 210.91, QED 0.08
Compound (SMILES): COc1cc(Cn2cc(C(=O)NO)c(=O)c3ccccc32)cc(OC)c1
InChIKey: GEKRMCFESMRPOF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of AKR1B1 in rat lenses
Measurement: IC50 = 15614 nM (pChEMBL 4.809999942779541)
Descriptors: MW 354.36, ALogP 2.19, HBA 6, HBD 2, PSA 89.79, QED 0.54
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F
InChIKey: HHJGCEYTQZWSSZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 993.33, ALogP 10.67, HBA 8, HBD 2, PSA 145.2, QED 0.04
Compound (SMILES): CN(C)C(=O)Oc1cccc(C(O)CN2CCCCC2)c1.Cl
InChIKey: UEGCLZKIEVRDPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using S-acetylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 292.38, ALogP 2.27, HBA 4, HBD 1, PSA 53.01, QED 0.92
Compound (SMILES): CCOCc1nc2c(N)nc3cc(Cl)ccc3c2n1CC(C)(C)O
InChIKey: ASQUILZWUACGIO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 348.83, ALogP 3.13, HBA 6, HBD 2, PSA 86.19, QED 0.74
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)C2(O)CC2)c1=O
InChIKey: AYJIJQCAYLTPSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 517.59, ALogP 1.99, HBA 8, HBD 3, PSA 129.69, QED 0.47
Compound (SMILES): Cc1ccc(CN2CCN(C)CC2)n1-c1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)cc1
InChIKey: ZSHOZEYKPGNSGI-KARKAFJISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST fused human VEGFR2 cytoplasmic domain (790 to 1356 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 574.73, ALogP 5.17, HBA 6, HBD 2, PSA 72.85, QED 0.3
Compound (SMILES): NCC(=O)N1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIKey: ZFYKCINOSWLJSW-WJZNIJOASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase1 in presence of DNTB by thio ornithine generation assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.16
Compound (SMILES): CCCCc1ccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CS(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: BTIKTKQHKFJLMY-VTYHHJSWSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 431.6, ALogP 4.17, HBA 5, HBD 1, PSA 75.29, QED 0.68
Compound (SMILES): Cc1ccc(-n2nc(C(F)(F)F)cc2CNC(=O)C(C)c2ccc3c(c2)CCC3)cc1C
InChIKey: WRRKLKNFXFQNIW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 441.5, ALogP 5.42, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccncc4)cc3c2=O)c1
InChIKey: HRELGTDDFADJJJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 349.42, ALogP 3.58, HBA 6, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): O=C(CCCNC(=O)OCc1ccccc1)N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(NC(=O)c4ccccc4)cc3)cc2)c[nH]1)c1ccccc1
InChIKey: RHOLZWMNEKQTPS-DUAROTRBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 760.89, ALogP 8.22, HBA 6, HBD 4, PSA 145.52, QED 0.08
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: LTEXUOJQNWWOGW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 696.24, ALogP 8.17, HBA 8, HBD 0, PSA 93.49, QED 0.17
Compound (SMILES): Cn1cc(-c2cc(F)cc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O
InChIKey: GHOMNMJVWVKAOZ-CTNGQTDRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 552.55, ALogP 4.12, HBA 7, HBD 2, PSA 106.22, QED 0.39
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NCC(F)(F)F
InChIKey: ONUJMPODIHBQHW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.28, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccc([S+]([O-])c3ccccc3)cc2)O1.[I-]
InChIKey: KPHVEMVYBZLRAI-IPELXWQKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 360.5, ALogP 3.02, HBA 3, HBD 0, PSA 41.52, QED 0.61
Compound (SMILES): O=C1CCC(=O)N1Cc1cc2nccc(-c3cc(Cl)cc4c3O[C@@H](c3onc5c3CNCC5)C4)c2s1
InChIKey: BNCPGZNISCICGU-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using ubiquintin-rhodamine as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorescence-based Envision plate reader assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 521, ALogP 4.58, HBA 8, HBD 1, PSA 97.56, QED 0.39
Compound (SMILES): CCCCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCCCC2)cc1
InChIKey: DQIKNWULZWEWKQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.58, ALogP 4.29, HBA 7, HBD 2, PSA 94.25, QED 0.42
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(NC(=O)c2cccnc2)c1=O
InChIKey: IFABVSSPEQYGNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in autophosphorylation at Y223 residue incubated for 1 hr by mesoscale assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 538.61, ALogP 3.17, HBA 8, HBD 2, PSA 122.35, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VHDRCZPPRIRVKL-JPRYDEJLSA-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 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1047.24
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: OOHSFJBWQHJQBM-XMMPIXPASA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.51, ALogP 3.77, HBA 4, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): O=C(CN[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCOCC1
InChIKey: YJTNWANBSHYPEL-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 555.62, ALogP 2.28, HBA 6, HBD 2, PSA 99.18, QED 0.44
Compound (SMILES): COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CCC2(C)[C@H]1CC[C@@]2(O)Cc1ccc(C(C)(C)C)cc1
InChIKey: SNJWHSAEBOTZMZ-CCIKPDJQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of human steroid sulfatase expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by liquid scintillation counting method
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 527.73, ALogP 5.4, HBA 5, HBD 2, PSA 98.85, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2CCCNCC2)c1
InChIKey: WAGKMUUJEGTUJT-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Displacement of FITC-labelled probe from human SOS1 catalytic domain (564 to 1049 residues) incubated for 20 mins by fluorescence polarization competition assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 413.9, ALogP 2.71, HBA 5, HBD 2, PSA 84.66, QED 0.79
Compound (SMILES): CCN(c1cc(/C=C/c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: MXCPEESWOUFXRP-NTCAYCPXSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 651.9, ALogP 5.72, HBA 6, HBD 2, PSA 80.91, QED 0.27
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCC2CCOCC2)cn(Cc2ccccc2)c1=O
InChIKey: IBMIXVNPWBQUAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.48, ALogP 1.8, HBA 5, HBD 2, PSA 89.43, QED 0.75
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)Nc4cccc(S(N)(=O)=O)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JDLXXAQKDPZINZ-GVDBMIGSSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 520.53, ALogP -1.07, HBA 11, HBD 5, PSA 216.32, QED 0.26
Compound (SMILES): OC[C@H]1CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CCO1
InChIKey: MYCNLLRYYDOFGC-HXUWFJFHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.5, ALogP 3.21, HBA 8, HBD 3, PSA 103.6, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: OTYAAIZPHKUZPZ-LRNNAOLBSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 2383.87
Compound (SMILES): CC(=O)NCC(=O)N1CC(=O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: NFIJRIPXQQADDJ-GHIUXRNCSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 622.23 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.61, ALogP -0.09, HBA 7, HBD 3, PSA 154.28, QED 0.32
Compound (SMILES): N#CCC(=O)N1CCCC2CN(c3ncnc4[nH]ccc34)CC21
InChIKey: CZQVWXNUAIAMTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected Sf9 cells using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)cc2)c[nH]c1C(=O)NC1CC1
InChIKey: AAYVBZBRTLIAQD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.33, ALogP 3.82, HBA 1, HBD 2, PSA 44.89, QED 0.88
Compound (SMILES): CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2NC(=O)C1C
InChIKey: YEMJIKMBTXBKRR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of full length human GST-tagged RSK2 using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 377.4, ALogP 3.4, HBA 6, HBD 3, PSA 90.38, QED 0.69
Compound (SMILES): C[C@H](CC#N)[C@H]1CC[C@H]2[C@@H]3C[C@@](C)(O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HQADLGQGBOMIPT-HPBJGNKZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 receptor expressed in HEK293T cells after 18 hrs by cAMP response element driven renilla-luciferase dual reporter gene assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.58, ALogP 4.92, HBA 3, HBD 2, PSA 64.25, QED 0.72
Compound (SMILES): Cc1[nH]c(C(=O)NC2CC2)c(C)c1Cc1ccc(C(F)(F)F)nc1
InChIKey: MPFACFTUZVDOPO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.35, ALogP 3.53, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1nc2ccc(Nc3cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)cc2s1
InChIKey: QVXBJWIDBUXXFC-LJQANCHMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.56, ALogP 4.4, HBA 7, HBD 4, PSA 99.17, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cccc5cccnc45)C3)n2-c2ccccc2F)nc1
InChIKey: RKTAKASHRFDDHH-WGSAOQKQSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (873 to 1162 residues) measured after 20 hrs in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 542.6, ALogP 4.1, HBA 8, HBD 1, PSA 119.73, QED 0.34
Compound (SMILES): COc1ccc(OCC2c3ccccc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: NLMPXVGGFDLRCJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 407.9, ALogP 5.17, HBA 3, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HIBQZSXPLFKEST-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 480.62, ALogP 5.56, HBA 3, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: UJKROTZTWUTZKN-RDRPBHBLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 515.57, ALogP 4.76, HBA 7, HBD 0, PSA 112.5, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N3C(=O)CSC3c3cccc(Cl)c3)s2)cc1
InChIKey: WFLVBVBCNNICDE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type recombinant HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by picogreen dye-based spectrofluorometric method
Measurement: IC50 = 19170 nM (pChEMBL 4.71999979019165)
Descriptors: MW 542.09, ALogP 3.35, HBA 9, HBD 2, PSA 135.35, QED 0.34