lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)NC6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QJLNJCPPWSIDLN-IPWKFYNUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 13.11 nM (pChEMBL 7.880000114440918)
Descriptors: MW 541.77, ALogP 7, HBA 4, HBD 2, PSA 92.7, QED 0.4
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc(Cc2cccc3cn[nH]c23)n1
InChIKey: OXHSLRVBTLARSF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.39, ALogP 1.8, HBA 4, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): CC(C)N1CC[C@@H](NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)cs2)C1
InChIKey: WXTIZLXTOMJFTP-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 480.04, ALogP 5.7, HBA 6, HBD 2, PSA 62.19, QED 0.37
Compound (SMILES): CC(=O)N1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc21
InChIKey: DABPGIDEMDQWKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.46, ALogP 3.88, HBA 6, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1
InChIKey: QOQADIYOLOHRAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 472.25, ALogP 6.28, HBA 5, HBD 3, PSA 88.17, QED 0.41
Compound (SMILES): O=C(N[C@@H]1CCNC1=O)c1c(F)ccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: LHHUNTMIKALHQS-LJQANCHMSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 484.45, ALogP 3.54, HBA 4, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2)c1
InChIKey: JPGMGZWJJMJWEV-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.63, ALogP 3.39, HBA 8, HBD 1, PSA 96.89, QED 0.49
Compound (SMILES): CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3cc(Cl)ccc23)n[nH]1
InChIKey: GWRGLUVQDAHSBS-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.88, ALogP 5.11, HBA 5, HBD 3, PSA 78.52, QED 0.39
Compound (SMILES): CNC(=O)[C@@H](C1CCOCC1)N(CC(c1ccccc1)c1ccccn1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: MDCZQITXTAMNNV-JUERFOTFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.62, ALogP 2.9, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1nccs1
InChIKey: ZGFHCSSSEPGNFT-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.36, ALogP 1.13, HBA 7, HBD 1, PSA 89.77, QED 0.78
Compound (SMILES): CN1CCC(CC(=O)Nc2cc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)cc3F)ccn2)CC1
InChIKey: XRLWMHNBPLXCKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human GST-tagged Axl incubated for 1 hr by ADP-glo based luminometry analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 623.69, ALogP 5.61, HBA 8, HBD 2, PSA 122.63, QED 0.26
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(C(=O)N4CCC(O)CC4)cc3)cn2c1NC(=O)NCc1ccc(F)cc1
InChIKey: BQZHIJHBRDMEGH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 9.17 nM (pChEMBL 8.039999961853027)
Descriptors: MW 529.62, ALogP 4.93, HBA 5, HBD 3, PSA 98.97, QED 0.33
Compound (SMILES): O=C1NCCC12CCN(c1c(-c3ccc4[nH]cnc4c3)cnc3[nH]ccc13)CC2
InChIKey: DWRDPMAVWSBVOL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of tracer 236 binding to recombinant human His-tagged full length CDK8/Cyclin C expressed in baculovirus expression system by Lanthascreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.46, ALogP 3.21, HBA 4, HBD 3, PSA 89.7, QED 0.49
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O
InChIKey: XZKJHCUXRYHRMJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 470.56, ALogP 2.18, HBA 6, HBD 6, PSA 152.26, QED 0.17
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)c(O)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: CZTCYBLPTNHMQM-GEEYTBSJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of ERG in human VCaP cells after 48 hrs by Western blotting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 242.28, ALogP 3.27, HBA 5, HBD 1, PSA 61.08, QED 0.84
Compound (SMILES): O=C(O)c1cccc(COc2ccc(-n3cccc3)cc2Cl)c1F
InChIKey: YSLUIXRFOWAIQS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.76, ALogP 4.55, HBA 3, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4cccs4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIKey: QOPCTDIJTCSBPX-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 signaling pathway in human THP-1 cells assessed as reduction in IL-4 induced STAT6 phosphorylation preincubated for 2 hrs followed by IL-4 addition and measured after 10 mins by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 3.71, HBA 8, HBD 1, PSA 112.6, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)cc3)n2)C[C@@H]1O
InChIKey: LCCVIPVYENVOLZ-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 506.97, ALogP 1.38, HBA 10, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): Cc1c(O)c([N+](=O)[O-])cc2cc(C(=O)NC3CCN(Cc4ccc(C(N)=O)cc4)CC3)c(=O)oc12
InChIKey: KDKPLMSYGHTXDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.48, ALogP 2.21, HBA 8, HBD 3, PSA 169.01, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: VFKTWKFVESBYTJ-NTFVMDSBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4 fused PPARdelta LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 508.57, ALogP 6.89, HBA 5, HBD 1, PSA 82.06, QED 0.27
Compound (SMILES): Cn1c(Sc2ccc(Br)cc2)cc(=O)n(O)c1=O
InChIKey: MLKLLHZWUFVIBN-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of human cytomegalovirus pUL89 endonuclease activity using 60 bp dsDNA substrate incubated for 30 mins by ELISA-based biochemical assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.17, ALogP 1.7, HBA 6, HBD 1, PSA 64.23, QED 0.67
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1C#N
InChIKey: XSQYHNATIRQGJP-ANYOKISRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.73, ALogP 6.96, HBA 7, HBD 2, PSA 104.11, QED 0.19
Compound (SMILES): N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(COCc3ccccc3)cc2)n1
InChIKey: UUJRINRJMOENDZ-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 367.41, ALogP 1.86, HBA 7, HBD 2, PSA 116.15, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc3occ(CNC4CCCNC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: SULSXUGFPDVOEZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.54, ALogP 5.79, HBA 4, HBD 2, PSA 60.99, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: POFZCAMMPIDZBY-QFIPXVFZSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 516.9, ALogP 5.84, HBA 3, HBD 3, PSA 91.42, QED 0.27
Compound (SMILES): CCNC(=N)c1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
InChIKey: JHYCMKIVZSOJDH-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 640.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 487.5, ALogP 5.03, HBA 4, HBD 2, PSA 74.01, QED 0.28
Compound (SMILES): O=C(Nc1cccc(-c2n[nH]c3ccc(-c4nnc[nH]4)cc23)c1)c1ccc(C(F)(F)F)cc1
InChIKey: YFRDNXJGBBFBBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 448.41, ALogP 5.29, HBA 4, HBD 3, PSA 99.35, QED 0.35
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C)CC3)cc2)c1
InChIKey: ZDAXIXBZLNLYRI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 535.67, ALogP 3.5, HBA 8, HBD 1, PSA 96.89, QED 0.47
Compound (SMILES): Cc1c(Nc2cccc(-c3ccc(CNCCO)cc3)n2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: OWOVIGOJCQNWCJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.57, ALogP 5.32, HBA 6, HBD 3, PSA 75.64, QED 0.3
Compound (SMILES): COCCNC(=O)c1cc(CNc2ccc(Cl)c(O)c2)cc(-c2ccc3c(Cl)ccnc3c2)c1
InChIKey: FQDJHHURCRKHDX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIP2 (unknown origin) by fluorescence polarization based binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.39, ALogP 5.9, HBA 5, HBD 3, PSA 83.48, QED 0.26
Compound (SMILES): [2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1)c1ccc(C(=O)O)cc1
InChIKey: LXZKIXQSLYEDMA-KBMKNGFXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using QXL520-gamma-Abu-Pro-Cha-Abu-Smc-His-Ala-Dab(5-FAM)-Ala-Lys-NH2 as substrate measured every 5 mins for 2 hrs by FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 422.42, ALogP 2.48, HBA 5, HBD 3, PSA 121.28, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: QKBUOWKLCCILDJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human recombinant CSF1R using ATP/Ulight-TK peptide incubated for 15 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 509.92, ALogP 5.7, HBA 5, HBD 2, PSA 85.83, QED 0.35
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: YEUYYKVDUFOAIG-NGSVYCESSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.59, ALogP 2.61, HBA 5, HBD 2, PSA 108.47, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ccccc45)n3)cc2)CC1
InChIKey: XWAXWDPAAMQUQH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 566.69, ALogP 5.06, HBA 8, HBD 1, PSA 100.43, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1)C1CCCCC1
InChIKey: UEGRPMWZZLLDJS-FKSKYRLFSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 423.51, ALogP 3.38, HBA 6, HBD 2, PSA 83.92, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(F)c(F)c1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SKDLUDIKDIBQJX-JBAJZNATSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Displacement of 125I-glucagon from human GCGR expressed in HEK293 cells membranes incubated for 6 hrs by liquid scintillation counting method
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 3021.32
Compound (SMILES): C=CC(=O)Nc1cc(CCN2CCc3ccccc3C2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: BEFFXBFVRUMXDB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 668.62, ALogP 8.4, HBA 7, HBD 2, PSA 88.61, QED 0.14
Compound (SMILES): CNC(=O)C(C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: UUWPDDLIAFPROJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 431.54, ALogP 3.1, HBA 4, HBD 1, PSA 71.41, QED 0.62
Compound (SMILES): NS(=O)(=O)N1CCC2(CC1)[C@H](c1cc(-c3ccccc3)ccn1)C2(F)F
InChIKey: OPNGXZAAMZYOTC-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human nAChRalpha7 expressed in HEK cells co-expressing RIC3 assessed as effect on acetylcholine-evoked current by patch clamp electrophysiological assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 379.43, ALogP 2.77, HBA 3, HBD 1, PSA 76.29, QED 0.89
Compound (SMILES): CN(C)Cc1ccc2c(c1)CN(c1cnc(NCc3c(F)ccc4c3CCO4)n3cnnc13)C2=O
InChIKey: YMGCJXGENIZCHK-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 473.51, ALogP 3.03, HBA 8, HBD 1, PSA 87.89, QED 0.46
Compound (SMILES): COc1nc(C2=NOC(C)C(c3cccc(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: LECFGJVALIEZEX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.87, ALogP 3.65, HBA 7, HBD 1, PSA 73.56, QED 0.73
Compound (SMILES): O=C(C1CCC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: KGAOIFSCMDMSDI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.49, ALogP 3.02, HBA 7, HBD 3, PSA 114.45, QED 0.56
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC[C@@H](C)c1ccccc1
InChIKey: IQHAIFKWYGPTRN-GFCCVEGCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 374.51, ALogP 2.38, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): Cc1cccc2ccc(-c3c[nH]c4c(C)cccc34)nc12
InChIKey: OLGFOAWFZHREEW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 272.35, ALogP 5, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): CCCCCCCC(=O)N[C@H](C(=O)Nc1cccc(C(N)=O)c1)c1ccc(OCc2ccccc2)cc1
InChIKey: DDOQLWVUECGDHQ-NDEPHWFRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 501.63, ALogP 5.52, HBA 4, HBD 3, PSA 110.52, QED 0.25
Compound (SMILES): Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cccc(C(F)(F)F)c5)cc4)c3s2)cn1
InChIKey: RDLMNEGBWRBSNT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant His-tagged human TRKA (441 to 796 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.53, ALogP 6.04, HBA 7, HBD 2, PSA 84.73, QED 0.29
Compound (SMILES): COc1ccc(OC)c(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: LGHMDXIUHIJXQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: Ki = 6.03 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]32[C@@]2(C)[C@H]1[C@@]1(C)C=CC(=O)OC(C)(C)[C@@H]1C[C@H]2OC(C)=O
InChIKey: KBHXMBRAEKSSSL-YOEPIPLCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90alpha by surface plasmon resonance analysis
Measurement: Kd = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 556.61, ALogP 3.83, HBA 10, HBD 0, PSA 130.87, QED 0.31
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNCCNC(C)=O
InChIKey: XYFIKFJBTCJZRX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction assessed as undissociated complex after 2 hrs by HTRF assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 466.97, ALogP 4.68, HBA 5, HBD 2, PSA 68.82, QED 0.47
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5F)cc4)[nH]c23)CC1
InChIKey: VOUOPUKEZYZDGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 471.49, ALogP 3.7, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): CCCC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: QZFWMMJJIHHXCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.34, ALogP 3.43, HBA 7, HBD 1, PSA 80.4, QED 0.78
Compound (SMILES): COc1cc(C(NC2=NC(=O)C(CC(=O)Nc3ccc(C(=O)O)cc3)S2)c2c(O)[nH]c(=O)[nH]c2=O)ccc1O
InChIKey: CWAHMAWZJYIHRF-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin Protease
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 555.53, ALogP 0.89, HBA 10, HBD 7, PSA 223.27, QED 0.21
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(Cc4ccc(C(=O)NO)s4)CC3)c2cc1OC
InChIKey: RONKKHNZUKLQDK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 536.65, ALogP 5.33, HBA 9, HBD 3, PSA 109.09, QED 0.19
Compound (SMILES): CN1Cc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIKey: FCDVIZNUALCVMH-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 500.46, ALogP 2.73, HBA 7, HBD 1, PSA 82.42, QED 0.64
Compound (SMILES): Nc1ccc(C(=O)NO)cc1F
InChIKey: SQUWBPPLBLLDBW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC1 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase as substrate by fluorescent microplate reader assay
Measurement: IC50 = 7394 nM (pChEMBL 5.130000114440918)
Descriptors: MW 170.14, ALogP 0.53, HBA 3, HBD 3, PSA 75.35, QED 0.33
Compound (SMILES): O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc2nncn2c1
InChIKey: CJVNKOUOCYJMMI-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.41, ALogP 1.49, HBA 6, HBD 1, PSA 71.76, QED 0.75
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(C)c(OCCCN2CCCC2)c(C)c1
InChIKey: DNJXXJWSZJARJS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 433.59, ALogP 6.49, HBA 4, HBD 0, PSA 42.68, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCc1cn(CCCCC(=O)NCCc3c[nH]c4ccccc34)nn1)C2
InChIKey: XCWQKCHWOQFCQT-FIKWBYJGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 25 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 638.81, ALogP 4.85, HBA 8, HBD 3, PSA 117.53, QED 0.13
Compound (SMILES): Nc1cc(Cc2ccn(-c3ccc(F)cc3)n2)c2nn[nH]c2n1
InChIKey: QWWPDSBUPCYHSK-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO (unknown origin) chlorination activity incubated for 10 mins followed by NaCl addition by aminophenyl fluorescein assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.31, ALogP 1.85, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)N4CCCCC4)cc1)(C3)C2
InChIKey: MDTPGXBNIWVRJM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 409.57, ALogP 5.18, HBA 2, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): NCCCCCC1(C(=O)O)CN(Cc2ccccc2)CCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: JBPSAJWTCSGNMX-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.39, ALogP 2.12, HBA 4, HBD 3, PSA 103.86, QED 0.49
Compound (SMILES): O=C(CSc1c[nH]c2cccc(Br)c12)N(Cc1ccccc1)Cc1ccccc1
InChIKey: YSBHATAWWDVERR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected nsp12
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 465.42, ALogP 6.25, HBA 2, HBD 1, PSA 36.1, QED 0.33
Compound (SMILES): C[C@@H](CCc1ccc(Cl)c(Cl)c1)NCc1ccc(C(F)(F)F)cc1
InChIKey: GGJQHRVUXPWESE-LBPRGKRZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to Sigma 2-receptor (unknown origin)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.25, ALogP 6.12, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(NC2CCCCCC2=O)cc1
InChIKey: OVPHWFPKZHPQSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 202.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 282.37, ALogP 1.65, HBA 4, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: NFZZEAPRKZNDQO-QGTHZGRZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1665.93
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: NQKFXLZUWIUTKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 544.52, ALogP 4.69, HBA 8, HBD 2, PSA 123.9, QED 0.31
Compound (SMILES): COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1F
InChIKey: FADZTFWMZOQMAW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.51, ALogP 3.86, HBA 7, HBD 0, PSA 83.31, QED 0.61
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCNC(=O)C1CC1
InChIKey: BIZPRFMEEMOSNC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[1251]-iodomelatonin from human MT1 receptor expressed in CHO cells incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 303.36, ALogP 1.97, HBA 5, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2Br)c1
InChIKey: KRXDKYIQWRSINK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 375.14, ALogP 4.75, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)CCCN)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O)cc1
InChIKey: QGJLIYKWPCXEKI-CPCREDONSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 727.87, ALogP 1.67, HBA 8, HBD 10, PSA 263.56, QED 0.04
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3ccc4ccccc4c3)[nH]n2)cc1
InChIKey: TYUWZLUQORFKJR-OEAKJJBVSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 4, HBA 4, HBD 2, PSA 79.37, QED 0.41
Compound (SMILES): COCC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIKey: MBZZTSGQZIAUPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 316.34, ALogP -0.5, HBA 7, HBD 2, PSA 124.79, QED 0.51
Compound (SMILES): Nc1ncnc2[nH]cc(-c3cc(F)c(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(F)cc5)c4=O)cc3F)c12
InChIKey: YIFMGCJQLZYTAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 574.56, ALogP 5.13, HBA 7, HBD 3, PSA 127.92, QED 0.26
Compound (SMILES): CCN(CC)CC[C@@H](CC(=O)O)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCCC2)n1.Cl
InChIKey: MUIPFLOGBGSHGL-FERBBOLQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 486.61, ALogP 3.99, HBA 7, HBD 2, PSA 105.92, QED 0.44
Compound (SMILES): O=C(O)c1ccc(N/N=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: JBVVPUMTKNVKDN-BSYVCWPDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 408.44, ALogP 3.47, HBA 6, HBD 2, PSA 112.9, QED 0.28
Compound (SMILES): CC(C)c1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H](CCC(=O)O)O3)cc1
InChIKey: ANYBESDQKODZLT-QFIPXVFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 533.57, ALogP 6.32, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): Nc1cccc(-c2n[nH]c3ncc(Br)cc23)c1
InChIKey: ZXZKNQDUAWCXFU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.68
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3cc4c(cc3Br)OCO4)c2n1
InChIKey: JGUUSDOBVPWHAQ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 398.6, ALogP 2.31, HBA 8, HBD 2, PSA 108.31, QED 0.64
Compound (SMILES): Cl.Cn1ncc(Cl)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1F
InChIKey: YCKARSAOYZBMKD-XVHUJMMASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of N-terminal GST-tagged human AKT1 (104 to 408 residues) expressed in baculovirus infected Sf21 cells incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 466.87, ALogP 4.17, HBA 4, HBD 2, PSA 58.95, QED 0.57
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)NCCc1ccc(-c2ccccc2)cc1
InChIKey: YCWMXSDIMIORQX-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.44, ALogP 2.82, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CN(CCO1)c1ncnc3c(C)c-2sc13
InChIKey: AJYJGZPVGQOKOB-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 552.64, ALogP 2.82, HBA 10, HBD 2, PSA 135.64, QED 0.37
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(CN5CCOCC5)c4)n3)cc2)CC1
InChIKey: MKOIMJPCFQKTIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 = 255.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 582.64, ALogP 5.34, HBA 8, HBD 3, PSA 117.71, QED 0.21
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c(C(=O)NCCOCCO)cccc43)c2)cc1F
InChIKey: DPTXCBDXXRXXOO-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 8.56 nM (pChEMBL 8.069999694824219)
Descriptors: MW 465.53, ALogP 3.25, HBA 6, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)C3CCCCC3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: UWTQDFDYLTYCNL-IIXCLMFLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.51, ALogP 5.64, HBA 5, HBD 1, PSA 90.7, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2csc4ccccc24)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: DQWSMLFRGJDJSC-KKJXKBQLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 2198.51
Compound (SMILES): c1cc(-c2n[nH]c3ccc(-c4nncn4C4CC4)cc23)cc(-n2cnc(C3CC3)c2)c1
InChIKey: JNHBXSMZBOTNJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.48, ALogP 4.89, HBA 6, HBD 1, PSA 77.21, QED 0.45
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: UJMZKOBSLDXUHY-YQHRJHOASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 440.62, ALogP 7.36, HBA 3, HBD 2, PSA 66.76, QED 0.29
Compound (SMILES): Cc1nc([C@H](CN)NC(=O)c2cc3ccccc3[nH]2)sc1CO
InChIKey: OVYNSPKXRDSQBW-ZDUSSCGKSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 330.41, ALogP 1.85, HBA 5, HBD 4, PSA 104.03, QED 0.57
Compound (SMILES): CSCCC(CO)NC(=O)Cn1nc(-n2nc(C)cc2C)ccc1=O
InChIKey: MVEAHWBACYBCCD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.46, ALogP 0.28, HBA 8, HBD 2, PSA 102.04, QED 0.7
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1
InChIKey: DKCFKYUXDNTZAE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 444.58, ALogP 6.14, HBA 6, HBD 1, PSA 64.59, QED 0.37
Compound (SMILES): COc1ccccc1CNC[C@H](O)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIKey: DKIXHOZZKOEROH-CONSDPRKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 480.65, ALogP 5.18, HBA 4, HBD 3, PSA 53.52, QED 0.25
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)F)c3)cc2)ncn1
InChIKey: UNTAIBDOCLMZCM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.37, ALogP 4.89, HBA 5, HBD 3, PSA 88.17, QED 0.56
Compound (SMILES): CCCc1[nH]c2nc(C)ncc2c1Cl
InChIKey: SWKBDNBOPFJSNO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 209.68, ALogP 2.87, HBA 2, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: SNXCJPFZRZMRKK-ZFSRTOEPSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 1608.88
Compound (SMILES): CCCc1c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)n1-c1c(CC)cccc1CC
InChIKey: RKAVWBWCVYXLIG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 575.18, ALogP 6.4, HBA 6, HBD 1, PSA 67.23, QED 0.26