lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3CC4CC(C3)N4C(=O)C3CC3)n2)cc1
InChIKey: PGNNVAYXCHBCOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 assessed as level of phosphorylation in presence of peptide substrate FITC-KGGEEEEYFELVKK and ATP by mobility shift assay
Measurement: IC50 = 9644 nM (pChEMBL 5.019999980926514)
Descriptors: MW 406.49, ALogP 2.17, HBA 6, HBD 2, PSA 90.46, QED 0.76
Compound (SMILES): C[C@H]1C(=O)C(C(N)=O)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12
InChIKey: AHDKLJARQXFXTP-YJBDGANESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: RORgamma Assay: The RORγ assay system was purchased from Indigo Biosciences. This nuclear receptor assay utilizes a human cell line that has been engineered to express a hybrid form of the Human RAR-related Orphan Receptor Gamma (RORγ) at high levels. The N-terminal DNA binding domain (DBD) of the native RORγ receptor was substituted with the yeast GAL4-DBD to generate the GAL4-RORγ hybrid nuclear receptor. The reporter cell line is transfected with a plasmid that encodes the beetle luciferase gene under the control of the GAL4 upstream activating sequence (UAS). GAL4 binds to the UAS and increases transcription of downstream target genes. The GAL4-RORγ hybrid is constitutively active; therefore, the principle application of this reporter assay system is to screen test compounds to quantify inverse-agonist activities against human RORγ. To assess the RORγ inverse-agonist activity of the test compounds, reporter cells were plated in white 96-well plates in triplicate and were treated with DMSO (vehicle) or test compound (concentration ranges of 0.4-200 nM or 2-1000 nM) at 37° C. with 5% CO2 in a humidified atmosphere for 23 hours. After this incubation, luciferin was added to the wells and luciferase activity was determined by measuring the luminescence signal using a BMG Pherastar microplate reader. Viability was determined using the Live Cell Multiplex Assay (Indigo Biosciences). Values from test compound samples were normalized to those from DMSO-treated samples. Data were analyzed using GraphPad Prism version 6.00 for Windows (GraphPad Software, La Jolla Calif. USA). A non-linear regression analysis with log (inhibitor) vs. normalized response using a variable slope was applied to fit the data and determine the IC50 values for inhibition of RORγ and cell viability.
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.5, ALogP 3.66, HBA 5, HBD 1, PSA 98.83, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(N)=O
InChIKey: CWPWATULNKVZGA-LJADHVKFSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged human SIRT3 deacetylation activity using SIRT3 acetyl-lysine as substrate substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 844.12, ALogP 1.96, HBA 10, HBD 8, PSA 238.53, QED 0.08
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: JJKRSPZQJWOKSJ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 425.92, ALogP 3.77, HBA 8, HBD 2, PSA 78.44, QED 0.62
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCCCC3)cn2)ncc1Cl
InChIKey: ALNCIPDHUNUCFA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 394.91, ALogP 5.31, HBA 6, HBD 2, PSA 65.97, QED 0.61
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC(F)(F)C[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
InChIKey: ZATVNPQFNUIWPP-FZMZJTMJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 680.64, ALogP 4.88, HBA 7, HBD 3, PSA 128.7, QED 0.31
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@@H]3CCN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: KDSBEDWVRJKILQ-JTHBVZDNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 511.65, ALogP 1.96, HBA 5, HBD 3, PSA 114.61, QED 0.43
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(/C=N/NC(=O)c4cccs4)c3)cc1CC2
InChIKey: WNIOTUHFBYIPNS-FDALDRLYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK in human whole blood assessed as reduction in LPS-induced TNFalpha production preincubated for 2.5 hrs followed by LPS stimulation by ELISA
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 625.73, ALogP 4.79, HBA 8, HBD 3, PSA 112.13, QED 0.18
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: GASMYTNMNVFTEF-ZJMAKVHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in human HEK293 cells assessed as increase in cAMP accumulation using [3H]-cAMP as substrate measured after 30mins by liquid scintillation counting method
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 632.72, ALogP 0.23, HBA 8, HBD 9, PSA 251.68, QED 0.04
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COC/C=C/COCc1cccc(n1)Nc1cc2ccn1
InChIKey: HTEKLZHVQBWTOT-RYYGKROTSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.5, ALogP 3.21, HBA 7, HBD 1, PSA 100.37, QED 0.69
Compound (SMILES): O=c1cc(C2CCCCC2)c2c[nH]nc2[nH]1
InChIKey: MCAQAKUWAWWANZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 217.27, ALogP 2.3, HBA 2, HBD 2, PSA 61.54, QED 0.77
Compound (SMILES): Cl.Clc1ncccc1OC[C@@H]1C[C@H]2C[C@H]2N1
InChIKey: JUYQSLIXKWROHJ-CTERPIQNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 12 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): C=CCN1CCc2cc(OC)c(O)cc2C(c2c(Cl)cccc2Cl)C1
InChIKey: NVFYXNDKOPANPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 1507.8 nM (pChEMBL 5.820000171661377)
Descriptors: MW 378.3, ALogP 4.88, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4cccnc4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: CAEGAWNBFLCLSU-UGKGYDQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.61, ALogP 0.97, HBA 6, HBD 3, PSA 127.5, QED 0.42
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC[C@@H]2C)c(Cl)c1Cl)C(F)(F)F
InChIKey: XMVJSPSDBNHOFM-RYUDHWBXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 631.53, ALogP 4.47, HBA 7, HBD 3, PSA 128.7, QED 0.39
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: QINSZKHSIICNNM-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.75, ALogP 2.88, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): [O-][S+](CCN1CCN(CC(O)Cc2ccc(C(F)(F)F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: QYNMPWDKGXROKT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 566.64, ALogP 5.04, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: KEOUMVRTMMZTEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1074.73
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: APTAKTZLMIPLMI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human H2R expressed in human HEK293T cells incubated for 60 mins by automated cell imaging analysis
Measurement: Kd = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1001.35
Compound (SMILES): O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: SSHPNRDLABGEOD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.55, ALogP 7.63, HBA 2, HBD 1, PSA 40.54, QED 0.31
Compound (SMILES): C[N+]1(C)CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1.O=C[O-]
InChIKey: WFJDEWRFSIRFAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 409.88, ALogP 5.32, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n([C@@H](COC)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: IWHVQSGPUREPKO-HKBQPEDESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 686.74, ALogP 6.05, HBA 8, HBD 1, PSA 123.74, QED 0.2
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(=O)(=O)Nc4cncs4)cc3)n2)cc1
InChIKey: HQXNZYLYIOQNNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.63, ALogP 4.46, HBA 10, HBD 2, PSA 123.17, QED 0.18
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(-c3ccccc3)cc2)CO1.[I-]
InChIKey: HLUWWAVNYXZULY-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.43, ALogP 3.52, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCCc1cccc(n1)Nc1cc2ccn1
InChIKey: VHPOHFDPEQHMMX-QMHKHESXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.48, ALogP 1.79, HBA 7, HBD 2, PSA 120.24, QED 0.7
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)c1
InChIKey: RDFONYBBJNORFN-SNAWJCMRSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of rat liver COMT using esculetin as substrate by fluorescence based spectrophotometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 310.27, ALogP 2.77, HBA 6, HBD 2, PSA 124.46, QED 0.29
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCc4cn(CCCCCC(=O)NO)nn4)cn1c23
InChIKey: FSMZRUMFZQTTIO-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 incubated for 30 mins by SpectraMax M2 microplate reader analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 571.61, ALogP 1.86, HBA 12, HBD 2, PSA 144.05, QED 0.16
Compound (SMILES): Nc1nc(NCC2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: HRFFVTWCZHFHFN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human A2B receptor expressed in CHO cells assessed as reduction in cAMP production
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 570.7, ALogP 2.06, HBA 11, HBD 4, PSA 182.36, QED 0.22
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3cnc(CC(C)(C)C(=O)O)s3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: FQNXGRKEBPOPHJ-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 656.6, ALogP 7.47, HBA 7, HBD 2, PSA 109.25, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)B(O)OC4(C)C)ncc2C(F)(F)F)c1
InChIKey: IPDZMASQNCOZLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.26
Compound (SMILES): Cc1ccc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2c1
InChIKey: PACRMTWAYUPJIE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 253.26, ALogP 3.45, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCN2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)CC1
InChIKey: XACKNAOULJGCTD-XZOTUCIWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 439.6, ALogP 3.41, HBA 5, HBD 0, PSA 53.09, QED 0.44
Compound (SMILES): Brc1cc2c(s1)CCC(NCCCCc1ccccc1)CC2
InChIKey: SYIKAIKFTMRTJJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.38, ALogP 5.37, HBA 2, HBD 1, PSA 12.03, QED 0.53
Compound (SMILES): COCCOc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: KNQSTKIOHAWYMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 440.98, ALogP 4.74, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(C(=O)NOCCCCCC(=O)NO)cc(C(C)(C)C)c1
InChIKey: PCYKSKSJYJIDFL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 378.51, ALogP 4.01, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: LRGSUAGMMWSFMF-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 444.02, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): CCOc1cc(Cl)c(-c2ncc(-c3nc4ccc(S(=O)(=O)C5CCN(C)CC5)cc4s3)c(=O)[nH]2)cc1N1CCOCC1
InChIKey: KGZNYDFUINOSHN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 630.19, ALogP 4.47, HBA 10, HBD 1, PSA 117.72, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(-c4ccc(OCCN5CCOCC5)cc4Cl)nn3)cc2)no1
InChIKey: MHITTXFPZXWLMH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to recombinant human FLT3 (592 to 969 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 566.06, ALogP 5.23, HBA 9, HBD 2, PSA 119.57, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)nc1
InChIKey: UVGATDDZBKJSAL-QGZVFWFLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 526.69, ALogP 4.96, HBA 9, HBD 2, PSA 113.25, QED 0.31
Compound (SMILES): CCN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl)C1CCC1
InChIKey: GQVQGLYCTUATAE-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 645.55, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: HAOXGZIOJIHAMB-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 295.38, ALogP 2.94, HBA 2, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): CN(C)Cc1ccc(-n2cc(-c3ccc4cc[nH]c4c3)c3c(Cl)ccnc32)cc1
InChIKey: MEHXWAPPUMNIFQ-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of thyroid peroxidase (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 400.91, ALogP 5.89, HBA 3, HBD 1, PSA 36.85, QED 0.41
Compound (SMILES): c1cn2cc(-c3ccc4c(c3)NCCO4)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: JMUYSSBOQHMVKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 483.58, ALogP 3.47, HBA 9, HBD 2, PSA 79.19, QED 0.45
Compound (SMILES): Cc1cc(-c2cnc3c(NC[C@H]4C[C@@](C)(O)C4)cc(Oc4cccnc4)nn23)ccc1C(=O)NC1CC1
InChIKey: AXVZWOFOVVORCS-CHOKWEPUSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 staining based microscopic analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 498.59, ALogP 4.36, HBA 8, HBD 3, PSA 113.67, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(-c2ccc(F)cc2)c2ccccc2c1=O
InChIKey: DNSSISOAGFXBRM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by enzymatic assay
Measurement: IC50 = 4776 nM (pChEMBL 5.320000171661377)
Descriptors: MW 508.48, ALogP 6.19, HBA 5, HBD 2, PSA 89.01, QED 0.29
Compound (SMILES): Cl.Clc1ccc(OC[C@@H]2C[C@@H]3C[C@@H]3N2)cn1
InChIKey: VZIQKVIAFWXNFL-QVUDESDKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 12 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 224.69, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): O=C(/C=C/c1nc2cc(F)c(F)cc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(F)ccc2[nH]c1=O
InChIKey: LSTVFBPDBBAOEC-BQYQJAHWSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 463.39, ALogP 5.52, HBA 3, HBD 2, PSA 78.61, QED 0.21
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](CN)CC1
InChIKey: NBMVLIXNQOYMFB-CTYIDZIISA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Binding affinity to wild-type human full length MELK (M1 to V651 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.4, ALogP 5.42, HBA 7, HBD 3, PSA 110.36, QED 0.4
Compound (SMILES): CN(c1ccccc1)c1nccc(NCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1
InChIKey: BBLBXFIBZWEJOP-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: TBD: TBD
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 499.53, ALogP 2.06, HBA 8, HBD 3, PSA 136.63, QED 0.42
Compound (SMILES): CC(C)Nc1cc(Nc2ccc3nsnc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIKey: NZVRNIFANGYCTN-QGZVFWFLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μL prepared from 15 μL additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.2, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of IRAK4 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentrations of reagents in the assays are ATP, 500 μM; FL-IPTSPITTTYFFFKKK peptide 1.5 μM; IRAK4, 0.6 nM; and DMSO, 1.6%.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 432.53, ALogP 3.49, HBA 8, HBD 4, PSA 112.06, QED 0.43
Compound (SMILES): C/C=C/Cc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O
InChIKey: SDZLXWXQFRHLMT-SNAWJCMRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 (1) (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 367.5, ALogP 2.26, HBA 6, HBD 1, PSA 53.4, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccccc34)n2)c(OC)cc1F
InChIKey: SXVGNOYEGBDGDJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.5, ALogP 4.5, HBA 7, HBD 3, PSA 101.3, QED 0.32
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: MEYIRRSECSRYCF-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 663.54, ALogP 4.81, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): C=CS(=O)(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: QFVONLVPWAQSQW-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood cells after 1 hr by ELISA
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 376.48, ALogP 1.92, HBA 4, HBD 3, PSA 108.29, QED 0.74
Compound (SMILES): CCN(CC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: VYOWSELQIJBDCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 4147.5 nM (pChEMBL 5.380000114440918)
Descriptors: MW 403.55, ALogP 2.25, HBA 4, HBD 1, PSA 83.71, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=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](Cc1ccc(O)cc1)C(N)=O
InChIKey: RHDNRNGJWSBVDU-XLIKFSOKSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 861.02, ALogP -4.18, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1C[C@]12CCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FHNMOTPPVMNTJS-VQGKEWTASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): O=C(Nc1cc(-c2cn(-c3ccccc3)c3cnccc23)ccn1)NC1CC1
InChIKey: LGUYVFVZZRHOGY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 369.43, ALogP 4.37, HBA 4, HBD 2, PSA 71.84, QED 0.56
Compound (SMILES): CN(C)C(=O)Oc1ccc(C(O)CNC2CCCCC2)cc1.Cl
InChIKey: WOLBEDFXKGMGDS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 306.41, ALogP 2.7, HBA 4, HBD 2, PSA 61.8, QED 0.88
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1COC(=O)N1c1cccs1
InChIKey: RBNVMCXNIATHHF-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Displacement of [3H]-A804598 from human P2X7 expressed in human HEK293 cell membrane incubated for 1 hr by microplate scintillation counting method
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 371.25, ALogP 3.7, HBA 4, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(SCc4ncc(C(C)(C)C)o4)n3)C2)cc1
InChIKey: PUZGAVMGSWIMSU-LJQANCHMSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.1, ALogP 5.55, HBA 8, HBD 2, PSA 113.25, QED 0.21
Compound (SMILES): Cc1cc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)ccn1
InChIKey: SBZGNNKDUISSGT-RJKGWOMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 585.75, ALogP 6.51, HBA 6, HBD 1, PSA 67.71, QED 0.24
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc12
InChIKey: AVDISFSUYNZJDH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 519.65, ALogP 2.8, HBA 8, HBD 1, PSA 96.77, QED 0.41
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1ccc(C#N)cc1
InChIKey: WVDFFGFIBOVSNM-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of rat liver COMT using esculetin as substrate by fluorescence based spectrophotometry
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.33, ALogP 2.58, HBA 7, HBD 2, PSA 140.06, QED 0.49
Compound (SMILES): O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc2ccccc2c1
InChIKey: URZRGOOTISGVOW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 508.71, ALogP 5.11, HBA 6, HBD 1, PSA 65.54, QED 0.3
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCC5CCOCC5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: AKBWDAMXOOTWOQ-RXJSGBQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 578.75, ALogP 6.38, HBA 6, HBD 1, PSA 64.05, QED 0.31
Compound (SMILES): COC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: WENVZQWSDCKTAH-JKFUCYDASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 569.66, ALogP 2.31, HBA 8, HBD 4, PSA 144.45, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccccc1)O[C@H]1CN2CCC1CC2
InChIKey: LATYFBCANWEEBS-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 340.4, ALogP 4.14, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)C(=O)NCCc1ccccc1
InChIKey: UVEYOYIHFQLUKK-DHZHZOJOSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.78, ALogP 3.28, HBA 2, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1
InChIKey: KJMURTHIPWRIMC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B using [H-LRRASLG] as substrate in presence of [gamma33P]ATP by hotspot assay
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.54, ALogP 3.25, HBA 8, HBD 3, PSA 99.19, QED 0.41
Compound (SMILES): COc1ncc(N2CCOc3ccc(CN(C)C)cc32)cc1NS(C)(=O)=O
InChIKey: SAHCNYAOSGATSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.48, ALogP 2.05, HBA 7, HBD 1, PSA 84, QED 0.81
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(O)cc1
InChIKey: DZEREMODNOBBQN-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.38, ALogP 2.64, HBA 3, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): C[N+](C)(C)C[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: OQSMQUHQJAWCTB-CMXBXVFLSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 318.48, ALogP 3.58, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): c1cc2c3c(c1)CNCCN3CC2
InChIKey: IGSAMATUDUKFPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 174.25, ALogP 1.15, HBA 2, HBD 1, PSA 15.27, QED 0.63
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(Br)cc3)cc2)cc1
InChIKey: PMIQNTJAINKBJR-DEOSSOPVSA-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 537.41, ALogP 4.53, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC4(C)CC4)CC3)c3cccnc3n(C)c2=O)cc(C(F)(F)F)c1
InChIKey: MQJSYTCXEOBCLQ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human recombinant C-terminal FLAG-tagged SMS1 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 644.69, ALogP 5.79, HBA 8, HBD 0, PSA 103.2, QED 0.26
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@@H]3C[C@H]4CC[C@@H]3C4)c12
InChIKey: QDBDQCPCCISOSM-IVZWLZJFSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 243.31, ALogP 2.46, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)cc4)c(C)c3c2)CC1
InChIKey: LXIQZKITRZKTAT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.53, ALogP 4.55, HBA 3, HBD 2, PSA 40.29, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4cn(C)nc4C)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: FBOHOAYONHCVIJ-RXVVDRJESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 515.64, ALogP 0.62, HBA 7, HBD 3, PSA 132.43, QED 0.4
Compound (SMILES): COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccn1
InChIKey: RVDXXLOGIBGQMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 61590 nM (pChEMBL 4.210000038146973)
Descriptors: MW 268.28, ALogP 1.73, HBA 4, HBD 2, PSA 93.89, QED 0.76
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)cc3)c2n1
InChIKey: JBAXVFHKCUHXIC-YWVGKLDKSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse RAW264.7 cells assessed as immunostimulatory activity by measuring increase in TNFalpha secretion incubated for 6 hrs in absence of actin polymerization inhibitor cytochalasin D by ELISA
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 682.64, ALogP -4.46, HBA 19, HBD 10, PSA 306.71, QED 0.08
Compound (SMILES): COc1cc(OC)cc(C(=O)NOCCCCCC(=O)NO)c1
InChIKey: WARMWIVORGODLX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.35, ALogP 1.43, HBA 6, HBD 3, PSA 106.12, QED 0.34
Compound (SMILES): CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
InChIKey: JLQMBEWNDJCPLV-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Lactate Excretion Assays: Parasite cultures were seeded in 96-well plates (1% hematocrit, 1-2% starting parasitemia, 100 μL total volume) with varying concentrations of the test compounds in a final concentration of 0.1% DMSO. Plates were cultured for 48 hours before harvesting the culture medium for LC-MS analysis. At harvest, thin smears were taken and examined microscopically to observe any alterations in parasite morphology.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 498.59, ALogP 4.99, HBA 7, HBD 3, PSA 114.05, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@@H]2CC=C(CCC=C(C)C)C[C@H]2c2ccccc2)cc1
InChIKey: ALGHLWKLHFNPEY-RPBOFIJWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 389.54, ALogP 6.5, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): CN(CCCc1ccccc1)C1CCc2ccsc2CC1
InChIKey: OEFXABHKRYMAOG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 299.48, ALogP 4.56, HBA 2, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccccc2)C1
InChIKey: RLLRFBFXJFBMEH-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by electrophysiology QPatch assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 457.47, ALogP 3.67, HBA 5, HBD 0, PSA 72.91, QED 0.66
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CSc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: BUDKYQWSPXMNRR-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 494.56, ALogP -0.1, HBA 11, HBD 3, PSA 175.19, QED 0.38
Compound (SMILES): c1ccc(Cc2ccc3c4c2CCN4CCNC3)cc1
InChIKey: IWUCIKAOMIQUBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.37, ALogP 2.74, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CN(C)c1cc(-c2ccncc2)c(-c2ccccc2)nn1
InChIKey: JZNLARIEJUCAJO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 276.34, ALogP 3.27, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GANAFVUCULYIBS-FSJACQRISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 926.09, ALogP -2.86, HBA 12, HBD 17, PSA 433.99, QED 0.02
Compound (SMILES): COc1ccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1
InChIKey: YUFVQEHKXVADND-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.95, ALogP 3.64, HBA 8, HBD 2, PSA 78.44, QED 0.58
Compound (SMILES): COc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: CGAOUCZITPFFDG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.95, ALogP 3.64, HBA 8, HBD 2, PSA 78.44, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1
InChIKey: JRMHUYUPXMIDSI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 3.41, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CC1(C)CN2CCNCc3cccc1c32
InChIKey: UKKSDFNDZYJWOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.3, ALogP 1.89, HBA 2, HBD 1, PSA 15.27, QED 0.69