lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(CCCCOc2c(OCc3ccc(C#N)cc3)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1
InChIKey: DOEBKADJUANKHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 539.63, ALogP 5.02, HBA 8, HBD 1, PSA 99.17, QED 0.28
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@H](NS(C)(=O)=O)C2)n1
InChIKey: ONIBLKJQZWOARW-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 538.58, ALogP 1.51, HBA 11, HBD 1, PSA 127.6, QED 0.47
Compound (SMILES): COc1ccc(C(N)=O)cn1
InChIKey: KXDSMFBEVSJYRF-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT preincubated for 30 mins followed by substrate, cofactor addition and measured after 60 mins using nicotinamide as substrate and SAM as cofactor by fluorescence enzymatic assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 152.15, ALogP 0.19, HBA 3, HBD 1, PSA 65.21, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCCCCC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: OWIAUJCANZXRHB-HGTGMQCWSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at Galpha13-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expressed in CHO-K1 cell membranes assessed as Galpha13 activation after 5 mins by BRET assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 798.04, ALogP 2.43, HBA 9, HBD 8, PSA 232.29, QED 0.11
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1cccc2ccccc12)NO
InChIKey: SCUQOPLYMBNYRP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 346.43, ALogP 3.68, HBA 3, HBD 2, PSA 52.57, QED 0.56
Compound (SMILES): COc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: GEEZQNAIPKZMRR-ONEGZZNKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 680.77 nM (pChEMBL 6.170000076293945)
Descriptors: MW 285.3, ALogP 3.78, HBA 4, HBD 0, PSA 61.6, QED 0.48
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@@H]2CCCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: LORZDNSPSSPDTC-CQSZACIVSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 538.58, ALogP 1.83, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: AKGTYUDYJSLFDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of wild-type human partial length MTOR (L1382 to W2549 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.69, ALogP 3.31, HBA 11, HBD 1, PSA 122.78, QED 0.32
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cc(F)cc(F)c1
InChIKey: ROGXRBIZXSSLJN-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of dexamethasone induced transactivation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 530.52, ALogP 4.92, HBA 6, HBD 1, PSA 78.15, QED 0.33
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cc(C(F)(F)F)nc4ccccc34)c12
InChIKey: NTNPNIJIRGIOEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 503.48, ALogP 6.93, HBA 6, HBD 1, PSA 89.72, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nc3ccccc32)c1
InChIKey: NPTAZCFEZGQOLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV1 infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 495.58, ALogP 4.32, HBA 7, HBD 2, PSA 118.36, QED 0.37
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: VOSFWDZWOGANJL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 369.42, ALogP 4.51, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CNC(=O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1
InChIKey: FTAFQADCGCSJAH-HNNXBMFYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Antagonist activity at prolink-tagged TrkC in human U2OS cells assessed as inhibition of NT3-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by NT3 stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 474.39, ALogP 2.39, HBA 6, HBD 2, PSA 106.78, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3CC(=O)NS(C)(=O)=O)cc2)cc1
InChIKey: CEFLZZPUAZSXKF-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP-12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 427.55, ALogP 4.13, HBA 5, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): O=c1[nH]c2c(Cl)cccc2n1C1CCN(Cc2ccccc2Cl)CC1
InChIKey: XHAULSCHFWJLIM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: G protein signaling assays: A standard [35S]GTPγS binding assay in membranes prepared from CHO cells expressing the human MOR was performed in a concentration response manner. All compounds were run in parallel with DAMGO and morphine.
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 376.29, ALogP 4.47, HBA 3, HBD 1, PSA 41.03, QED 0.73
Compound (SMILES): C[C@@H]1OC(=O)N(CCSc2nc(C(=O)O)cs2)[C@H]1/C=C/CC(C)(O)CC1CCCCC1
InChIKey: VDUNEFVYKGXIEE-MOAPDNCFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 468.64, ALogP 4.81, HBA 7, HBD 2, PSA 99.96, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCN=C=S
InChIKey: VIPXCTZOJNIPQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1R (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.5, ALogP 6.18, HBA 2, HBD 0, PSA 12.36, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccc(CCC(=O)O)o1
InChIKey: LOURBMRICXECGF-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 382.29, ALogP 3.24, HBA 5, HBD 2, PSA 107.69, QED 0.68
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CECPPOZAELTWDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7298 nM (pChEMBL 5.139999866485596)
Descriptors: MW 388.53, ALogP 2.99, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): C/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O1
InChIKey: QLNOFWPLTFNJPW-CMAVNLJPSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of SERCA1a in rabbit Sarcoplasmic reticulum assessed as inhibition constant in presence of [gamma-32P]ATP and calcium ionophore A23187 by by coupled enzyme assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 604.78, ALogP 4.49, HBA 9, HBD 3, PSA 123.91, QED 0.27
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: JFJONEHAHATTFQ-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): O=C1NC2(CCCCC2)Nc2cc(-c3ccncc3)sc21
InChIKey: KRPHFYXXDKDNKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.4, ALogP 3.63, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(CNCc1cc(F)cc(F)c1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: NLUCFDWSIZAJOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE assessed as inhibitor dissociation constant for enzyme-inhibitor complex pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent Ellman's method based Lineweaver-Burk plot analysis
Measurement: Ki = 9.85 nM (pChEMBL 8.010000228881836)
Descriptors: MW 384.39, ALogP 2.35, HBA 5, HBD 2, PSA 76.02, QED 0.71
Compound (SMILES): CC(=O)N1c2ccc(-c3ccoc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: LHFQBNJRTJCMRA-SCLBCKFNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to His-tagged BRD2 bromodomain 1 (unknown origin) by SPR assay
Measurement: Kd = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 356.42, ALogP 4.27, HBA 4, HBD 1, PSA 71.78, QED 0.89
Compound (SMILES): O=S(=O)(Oc1ccccc1)[C@H]1C[C@@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: KRJVPVGVFUQQGQ-HFMPRLQTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): Cc1sc(C(=O)NCc2ccccc2Cl)c2c1[C@@H]1[C@H](C2)C1(C)C
InChIKey: MULAMVHSOJFSOK-BBRMVZONSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 345.89, ALogP 4.94, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: VCZRDJSSQOHKKB-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 3.63, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)CS2)c1
InChIKey: FSBPYABJZSGATG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 101.9 nM (pChEMBL 6.989999771118164)
Descriptors: MW 271.32, ALogP 0.18, HBA 5, HBD 2, PSA 101.62, QED 0.8
Compound (SMILES): CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: LDTAVMCTXBDUEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3005 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.53, ALogP 3.03, HBA 4, HBD 2, PSA 106.33, QED 0.53
Compound (SMILES): COc1ncc(-c2ccc3ncn(CCCN4CCOCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HDEQULMOKHUMPN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3Kgamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF colorimetric assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 571.61, ALogP 3.27, HBA 9, HBD 1, PSA 115.65, QED 0.33
Compound (SMILES): O=C(Cc1ccc2[nH]ccc2c1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: SHDZUWIULZBHDM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 366.37, ALogP 3.87, HBA 3, HBD 2, PSA 62.71, QED 0.56
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCCCc3ccccc3)ccc12
InChIKey: CXLWOFZMLJKQAA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.5, ALogP 3.9, HBA 4, HBD 1, PSA 59, QED 0.69
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCNC(=O)Oc2cccc(-c3cccc(O)c3)c2)c1
InChIKey: PJBYDQBSDFTWFK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH1 in Wistar rat brain homogenates using [3H]anandamide as substrate incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 519.64, ALogP 5.36, HBA 6, HBD 3, PSA 100.13, QED 0.25
Compound (SMILES): CC1C2Cc3ccc(Nc4cccnc4)cc3C1(C)CCN2CC1CC1
InChIKey: OHSQUTOUXRPUSB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from KOR in guinea pig brain membranes after 60 mins by scintillation counting method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 347.51, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C)C3)ccn1
InChIKey: CIEHAYBWEMOJMN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 387.44, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)cc1
InChIKey: DOVKZSHJPXDFRJ-KPKJPENVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKKAc peptide as substrate
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 460.51, ALogP 3.94, HBA 6, HBD 2, PSA 105.47, QED 0.2
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OCCN3S(C)(=O)=O
InChIKey: JCAVFAXJSKCARJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.47, ALogP 3.46, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): CN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(O)C1=O
InChIKey: KPHQEEFTMCYNAX-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of recombinant human HL expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 343.21, ALogP 2.33, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): CCN1CCC(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIKey: UQNXGQYESHUBBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 133.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 488.62, ALogP 5.33, HBA 8, HBD 1, PSA 84.65, QED 0.38
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 87.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCc2ccccc2C1
InChIKey: OCPUEHQKXKEZJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 381.44, ALogP 3.68, HBA 6, HBD 2, PSA 98.3, QED 0.49
Compound (SMILES): C[C@H](CC(=O)O)c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
InChIKey: OSJXLDOVNXZNHD-LLVKDONJSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of sPLA2-5 (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 406.36, ALogP 4.21, HBA 4, HBD 2, PSA 94.55, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1
InChIKey: NIGOXEMFVICBOV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as induction of cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 366.41, ALogP 1.61, HBA 7, HBD 3, PSA 158.68, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(CC(F)(F)F)c(-c2ccccc2)c1C(F)F
InChIKey: KUOONLAXIFFQSP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 507.38, ALogP 5.92, HBA 4, HBD 1, PSA 56.15, QED 0.39
Compound (SMILES): Cc1cccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)c1
InChIKey: FULCEVVWVMLPGO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 305.38, ALogP 3.42, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCC(F)(F)F
InChIKey: UXEUCTHNMIENKB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 443.43, ALogP 3.88, HBA 6, HBD 1, PSA 92.83, QED 0.57
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(N)c4)s3)nc3ccccc31)C2
InChIKey: WPFZWTKQXNTKQJ-TULSRQJMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 498.61, ALogP 4.73, HBA 7, HBD 2, PSA 106.14, QED 0.39
Compound (SMILES): CCCCNc1nc(N)nc2cccc(C(=O)N[C@@H](C)c3ccccc3)c12
InChIKey: WDFAZLUMAXOURM-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.92, HBA 5, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): CNS(=O)(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: YSDIAJKIDFRXTJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 538.58, ALogP 1.51, HBA 11, HBD 1, PSA 127.6, QED 0.47
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1CO
InChIKey: ZVWPMYHMXUXIMC-CBAPKCEASA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-LSD from human 5-HT5A receptor expressed in Flp-In CHO cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CO)c2)n1
InChIKey: GJWFUQFKMMOYFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 15830 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.97, ALogP 3.36, HBA 9, HBD 3, PSA 112.08, QED 0.43
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(O)C=O
InChIKey: PEIHYHWPPPLALT-RTBURBONSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.52, ALogP 3.57, HBA 5, HBD 3, PSA 111.88, QED 0.15
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCNCC2=O)cc1
InChIKey: KSZKHAJWBULFPL-AATRIKPKSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of IBMX-induced cAMP accumulation after 15 mins by HTRF assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 403.53, ALogP 2.94, HBA 5, HBD 1, PSA 62.53, QED 0.69
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc(NCCCCN)nc4c3ncn4C3CCCC3)cc2)CC1
InChIKey: LLSCMBBLLMNYFT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) D835Y mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.66, ALogP 3.98, HBA 9, HBD 3, PSA 100.16, QED 0.38
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: BVFCWTDSAAWHCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 437.37, ALogP 3.73, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCC#N
InChIKey: GTXYIOXMYVVGEC-VHSSKADRSA-N
Target: G_PROTEIN_RECEP_F1_2 domain-containing protein (SINGLE PROTEIN), Macaca mulatta
UniProt: F7HEV7
Assay: Displacement of [3H]naltrindole from DOR in monkey brain cortex membranes
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 284.4, ALogP 3.22, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)O)c(C(C)C)cc3CC[C@@H]12
InChIKey: IJRJNQQXPBDIJN-DXBDIQFGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 632.82, ALogP 6.44, HBA 5, HBD 3, PSA 121.8, QED 0.23
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCOCC1)[C@H](CC(C)C)C(=O)N2C
InChIKey: SDTDGTQRZUJKKU-XMMPIXPASA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 565.72, ALogP 3.43, HBA 9, HBD 2, PSA 112.16, QED 0.5
Compound (SMILES): CCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: BVZAVSLGIRKNFC-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.46, ALogP 3.89, HBA 4, HBD 1, PSA 41.82, QED 0.74
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(F)cccc3Cl)ccc12
InChIKey: DPYMUTLPVRLTRP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.88, ALogP 4.26, HBA 4, HBD 1, PSA 59, QED 0.76
Compound (SMILES): CCN(c1nc(C(=O)O)cs1)[C@H]1c2ccccc2N(C(=O)OCc2ccccc2)[C@H]2CCC[C@@H]12
InChIKey: GMCWHAWAADDLCC-OIBXWCBGSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Agonist activity at human CRTh2 expressed in HEK cells assessed as forskolin-induced intracellular cAMP accumulation by ELISA based chemiluminescence assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.59, ALogP 5.73, HBA 6, HBD 1, PSA 82.97, QED 0.49
Compound (SMILES): CCCC(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)Cc1nccs1)C(C)C)C(C)C
InChIKey: CHXLGCMMIDZPRB-XGQIDOAOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 expressed in CHO cell microsomal fractions assessed as reduction in neutral lipid synthesis incubated for 6 hrs using [1-14C]oleoyl-CoA by thin-layer chromatography
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 782.06, ALogP 4.12, HBA 8, HBD 2, PSA 152.33, QED 0.22
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4=CCC(C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: DRHPBWLHHFRCIG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 451.53, ALogP 3.36, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2ccn(CC3CCC(F)(F)CO3)n2)cc1
InChIKey: GYBBSOIWVDROMG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 377.44, ALogP 4, HBA 4, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1
InChIKey: RTWZCNGWNJMPBW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as decrease in midazolam 1-hydroxylation by LC-MS/MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.54, ALogP 3.09, HBA 9, HBD 2, PSA 122.39, QED 0.47
Compound (SMILES): O=C(CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1)N1CCOCC1
InChIKey: FLXMKXZJQCUECV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 602.55, ALogP 4.06, HBA 6, HBD 1, PSA 87.15, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human N-terminal His-tagged carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): COc1ccc(NC(=[Se])NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WCARDEWIWVIDSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE assessed as enzyme-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 509.56
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(N)cc2)n1
InChIKey: JUIFJZHSTLKWMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.94, ALogP 4.01, HBA 8, HBD 2, PSA 88.77, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: RROASANFHJCPDA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.53, ALogP 3.81, HBA 6, HBD 0, PSA 75.51, QED 0.54
Compound (SMILES): CC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)n1)C(=O)O
InChIKey: ASLSDJNSUCRUHC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A (unknown origin) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins by NEFA based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 407.35, ALogP 3.29, HBA 5, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(CNC(=O)CN[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(C)=O)C(C)C)c1
InChIKey: QRCZLLAVPCVPQV-RFNCNNIMSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 26S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1183.59
Compound (SMILES): Cc1cccc(C[n+]2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)c1.[Br-]
InChIKey: SBLXOXLJUZQAJL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 372.44, ALogP 4.32, HBA 3, HBD 0, PSA 43.32, QED 0.39
Compound (SMILES): COc1ccc(N2CCN(CCCOc3c(C)cc(C)cc3C)CC2)cc1.Cl.Cl
InChIKey: PIDNTMJUJXPPFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from recombinant human 5-HT6 receptor expressed in CHO cells cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 368.52, ALogP 4.21, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SGVATPANUQBIHA-LMOJIFKQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 880.02, ALogP -0.3, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: OESYXUMUXSLZBH-KQBMMHAASA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 821.07, ALogP 0.68, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4cccnc34)c12
InChIKey: FDDPCWXTGMYWOD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)c(Cl)n3n2)CC1
InChIKey: IZSUSVHQPBIXPL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full-length human N-terminal His6-tagged p110gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 509, ALogP -0.27, HBA 12, HBD 1, PSA 147.97, QED 0.49
Compound (SMILES): COc1cccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)c1
InChIKey: MPHCHZFSBARRJN-DHZHZOJOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKAcKAc peptide as substrate
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 476.51, ALogP 3.64, HBA 7, HBD 2, PSA 114.7, QED 0.18
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCC[C@H]2CC[C@]3(CC2)COC(C)(C)C3)cc1
InChIKey: NOJGRWVDPKFOQU-IHRKKFBRSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.59, ALogP 5.7, HBA 3, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: XIMHBHBACDXPTB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine A2B receptor expressed in CHO cell membranes after 75 mins by liquid scintillation counting method
Measurement: Ki = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 617.47
Compound (SMILES): CC(=O)N1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1C
InChIKey: XKTLMQFXVCRIDS-LIRRHRJNSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Human CHIT1 Activity Assay: An enzymatic assay with recombinant human CHIT1 was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-methylumbelliferyl β-D-N,N′,N″-triacetylchitotriose was used as a substrate for the enzyme. Upon hydrolysis by CHIT1, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of CHIT1 recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Solution (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 431.97, ALogP 2.17, HBA 6, HBD 2, PSA 94.38, QED 0.77
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1
InChIKey: YPNMKTIHYIVLEE-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.63, ALogP 4.59, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2cc(OCc3ccc(Br)cc3)ccc21
InChIKey: JJPGVZOMHHYPJU-LGUFXXKBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected insect cell membranes using kynuramine as substrate preincubated for 30 mins followed by substrate addition measured after 15 to 20 mins by discontinuous fluorimetric method
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 546.51, ALogP 7.11, HBA 4, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])Nc2ccccc2)cc1
InChIKey: OYTLEMICGIEKBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 354.29
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1
InChIKey: CDVPARPTSXWSQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 478.4, ALogP 4.29, HBA 4, HBD 3, PSA 101.29, QED 0.45
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(P(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: FGXIOOMXSBYXDY-RTBURBONSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 553.55, ALogP 2.77, HBA 7, HBD 5, PSA 178.64, QED 0.05
Compound (SMILES): COc1cncc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
InChIKey: FHGKXWSNTAZCCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 357.41, ALogP 4.61, HBA 4, HBD 2, PSA 67.01, QED 0.49
Compound (SMILES): C[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIKey: DMRVMJNKRAGVQH-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.38, ALogP 3.76, HBA 6, HBD 0, PSA 84.04, QED 0.57
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCCOc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: IHKYZJVXRBQNME-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 442.54, ALogP 3.18, HBA 5, HBD 2, PSA 107.72, QED 0.5
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccccc4F)cc3)ccc12.[Br-]
InChIKey: DMGKKGXQFVPDLI-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 376.41, ALogP 4.16, HBA 3, HBD 0, PSA 43.32, QED 0.39
Compound (SMILES): Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1
InChIKey: UKJPMZGILXATGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by competitive radioligand binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 337.85, ALogP 3.94, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C4CCC(C(=O)NO)CC4)ccc3OCC)nc12
InChIKey: OLKDVNRJRHYWKX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 453.54, ALogP 3.45, HBA 7, HBD 3, PSA 122.13, QED 0.37