lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(OP(=O)(O)O)c1)c1ccc(NCc2ccc(-c3cccc(Cl)c3)cc2)c(CC2CCCCC2)c1
InChIKey: NATHJXZEOLTJLV-UHFFFAOYSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of recombinant human Wip1 (1 to 420 residues) using human ATM phosphopeptide (AFEEG-pS-QSTTIGY) as substrate incubated for 7 mins by Bio-mol green assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 605.07, ALogP 8.47, HBA 4, HBD 4, PSA 107.89, QED 0.14
Compound (SMILES): C=CC(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(CO)c23)C1
InChIKey: FATYKAPPXHGOKR-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of His-tagged TEAD1 (unknown origin) preincubated for 0.5 to 4 hrs followed by biotinylated lipid pocket probe addition and measured after 60 min by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.38, ALogP 2.92, HBA 6, HBD 1, PSA 80.48, QED 0.64
Compound (SMILES): CNC(=O)[C@H](CNC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)NC(=O)c1cnc(C)cn1
InChIKey: HVXBPTQYXDNWBD-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.43, ALogP -1.55, HBA 8, HBD 4, PSA 167.94, QED 0.35
Compound (SMILES): CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)c2scc(P(C)(C)=O)c2n1
InChIKey: MKZYZEGZPPAGEI-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 456.51, ALogP 3.55, HBA 9, HBD 1, PSA 85.17, QED 0.47
Compound (SMILES): COc1cn([C@@H](CC2CCC(O)CC2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: CJNBXUGWBBVSDD-AXCVFNIJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 550.01, ALogP 4.87, HBA 7, HBD 3, PSA 141.65, QED 0.36
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc(N4CCC(C(C)(C)O)C4)ncc3C(F)(F)F)n2)cn1
InChIKey: HRRUGRNBEPWHFW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 using ERM as substrate measured after 90 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.49, ALogP 3.75, HBA 7, HBD 2, PSA 96.17, QED 0.58
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNCCNC(C)=O)c(F)n5)c4Cl)cccc32)c(Cl)cc1CNCCNC(C)=O
InChIKey: ZYQNLPMSAVIFHI-HKBQPEDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 752.67, ALogP 5.37, HBA 9, HBD 5, PSA 155.6, QED 0.08
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(COc2ccccc2)cc1.[I-]
InChIKey: PGEWNXUMYGBPKY-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 328.48, ALogP 4.52, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): Cn1ncc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(F)cc4)c3)nc21
InChIKey: OUCCJWKWEPQSLM-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 536.35, ALogP 2.47, HBA 8, HBD 6, PSA 199.79, QED 0.19
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)C[C@@H]1c1ccc(Cl)nc1
InChIKey: AARPMDPNSORGBN-VQTJNVASSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 470.95, ALogP 4.26, HBA 6, HBD 0, PSA 77.96, QED 0.44
Compound (SMILES): O=C(CCCCCCNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1)NO
InChIKey: HELYZRIECDGSTO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 412.54, ALogP 3.79, HBA 7, HBD 3, PSA 103.27, QED 0.31
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(=O)N3CCCC3)CC2)n1
InChIKey: WKWYSOWNDOKVBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 632.76, ALogP 3.36, HBA 11, HBD 0, PSA 92.09, QED 0.36
Compound (SMILES): Cc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)ncc12
InChIKey: WXHHAKMJDJOBAG-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 324.38, ALogP 1.99, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): CC(C)CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: QBWWPFIBJGBBKX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 452.49, ALogP 1.82, HBA 5, HBD 1, PSA 95.48, QED 0.64
Compound (SMILES): Cc1nc2c(F)cc(-c3n[nH]c4ccc(-c5cccc(S(C)(=O)=O)c5)nc34)cc2n1C(C)C
InChIKey: LMCFILZAVBGDJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.54, ALogP 5.07, HBA 6, HBD 1, PSA 93.53, QED 0.4
Compound (SMILES): CCN1CCc2cccc(C(Cc3ccc(F)cc3)n3ccnc3)c21
InChIKey: UEGFYQVEYNRUHE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 61.52 nM (pChEMBL 7.210000038146973)
Descriptors: MW 335.43, ALogP 4.24, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): COc1ccc(C(CCc2c[nH]cn2)c2ccc(C#N)cc2)cc1
InChIKey: QMXMKKNXGMAESN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 849.18 nM (pChEMBL 6.070000171661377)
Descriptors: MW 317.39, ALogP 4.05, HBA 3, HBD 1, PSA 61.7, QED 0.75
Compound (SMILES): Cn1ncc2c(NC3CC(C)(F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: WKGZJVJPLMAWSV-BTUGKURYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 369.45, ALogP 2.78, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCC(=O)N1Cc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc2C1(C)C
InChIKey: JUGJBNTVUCABPZ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.53, ALogP 3.84, HBA 5, HBD 1, PSA 74.35, QED 0.7
Compound (SMILES): CCC(C)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CC1=O
InChIKey: NQEBXSGIXPJSTM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) incubated for 1 hr by ELISA assay
Measurement: IC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 452.49, ALogP 1.96, HBA 5, HBD 1, PSA 95.48, QED 0.64
Compound (SMILES): CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2N)CC1
InChIKey: FYRMUNUDXHUNNW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver membranes sigma 1 receptor assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 426.49, ALogP 3.12, HBA 7, HBD 1, PSA 84.71, QED 0.36
Compound (SMILES): COCCCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(OC)cc2n1
InChIKey: XVNBMDOWFCZARV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculovirus infected Hi-5 cells using biotinylated-Ahx-KKARFSRFAGSSPSQASFAEPG peptide as substrate preincubated for 15 mins followed by substrate/ATP addition measured after 45 mins by TR-FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.38, ALogP 3.75, HBA 6, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): C[C@@H](NCC1CN(CC(F)(F)F)c2ccccc2O1)c1cccc2ccccc12
InChIKey: SIZGHIYELZKNDA-PYUWXLGESA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 400.44, ALogP 5.32, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(CCl)o3)[C@H]2SC1
InChIKey: LXMSBYPRLHUMJB-QMTHXVAHSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 368.8, ALogP 1.56, HBA 5, HBD 2, PSA 99.85, QED 0.6
Compound (SMILES): C[C@H]1NC(=O)c2cc(C(=N)N)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GVLRCXVPKHTHFV-IMAQRSJWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 962.11, ALogP -0.7, HBA 11, HBD 14, PSA 373.93, QED 0.04
Compound (SMILES): O=C(O)c1ccc(-n2nc3c(c2NC(=O)c2cccc4ccccc24)CSC3)cc1
InChIKey: LRFCHWUIITZYIB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 415.47, ALogP 4.72, HBA 5, HBD 2, PSA 84.22, QED 0.5
Compound (SMILES): COc1cc(C(=O)O)cc2sc(N3CCC(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3)nc12
InChIKey: ZTPRZKJMDHCLHA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 560.5, ALogP 7.55, HBA 7, HBD 1, PSA 88.69, QED 0.25
Compound (SMILES): Cc1nc(Nc2cccc(C3CCCN3C(=O)c3n[nH]c4c3CCCC4)n2)sc1C
InChIKey: YCOCUDSNPRQWAF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX by Amplex Red assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.56, ALogP 4.48, HBA 6, HBD 2, PSA 86.8, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: MGVJRGIVIPARGJ-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 3367.85
Compound (SMILES): C[C@@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: DOIXIVNPHLJHFY-ZETCQYMHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 352.37, ALogP 2.11, HBA 7, HBD 3, PSA 99.61, QED 0.46
Compound (SMILES): c1coc(CNc2ncc(-c3c[nH]c4ccccc34)c3nncn23)c1
InChIKey: YBJXTFFQBUZUBH-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 25.74 nM (pChEMBL 7.590000152587891)
Descriptors: MW 330.35, ALogP 3.48, HBA 6, HBD 2, PSA 84.04, QED 0.53
Compound (SMILES): Nc1ccc2c(OCCOCCOCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: OCZHRGUEXXVNTI-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 434.5, ALogP 3.44, HBA 8, HBD 2, PSA 114.74, QED 0.35
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3cccc(C(=O)Nc4ccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)cc4Cl)c3)c(Cl)c1)C2=O
InChIKey: VRWDSKWWXPDKEY-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 763.5, ALogP 6.5, HBA 8, HBD 4, PSA 207.56, QED 0.13
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: CZIOEBQGUSKBAX-LBPRGKRZSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.41, ALogP 3.36, HBA 6, HBD 1, PSA 69.77, QED 0.87
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2)s1)NO
InChIKey: LOICNVZENYUFMJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 66.34 nM (pChEMBL 7.179999828338623)
Descriptors: MW 347.44, ALogP 3, HBA 5, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): COCCn1c(=O)n(Cc2ccccc2)c2cc(-c3cc(C)c(=O)n(C)c3)ccc21
InChIKey: NAQFNHIKKDPHCN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 403.48, ALogP 3.17, HBA 6, HBD 0, PSA 58.16, QED 0.5
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCNC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: GLLUDVYFDXNQNG-YFNKSVMNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 25350 nM (pChEMBL 4.599999904632568)
Descriptors: MW 504.65, ALogP 1.98, HBA 7, HBD 4, PSA 133.99, QED 0.34
Compound (SMILES): COc1c(F)cc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1F
InChIKey: UFEKXQUEHFRBOH-AUUYWEPGSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 537.49, ALogP 4.27, HBA 5, HBD 2, PSA 100.21, QED 0.47
Compound (SMILES): O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3C2c2ccc(O)c(O)c2)c2ccccc21
InChIKey: BZESRABSEVJWGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase RNase-associated RNase H activity using RNA/DNA template-primer as substrate
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.34, ALogP 1.64, HBA 6, HBD 5, PSA 135.28, QED 0.41
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1nc(-n2ccc3ccccc32)c2cc[nH]c2n1
InChIKey: ZCJXEXFALAGAAG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 440.51, ALogP 4.49, HBA 7, HBD 2, PSA 80.23, QED 0.42
Compound (SMILES): C=CC(=O)Nc1ccc(N2CCN(C)CC2)nc1OC
InChIKey: POVOGFKHGHWHBV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of human UCHL1 incubated for 1 hr
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 276.34, ALogP 0.97, HBA 5, HBD 1, PSA 57.7, QED 0.83
Compound (SMILES): Cc1nc(C2c3c(-c4cccc5[nH]c(=O)oc45)n[nH]c3C(=O)N2CC(C)(F)F)ccc1F
InChIKey: BWEUKPOTVJHBCX-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.39, ALogP 3.55, HBA 5, HBD 2, PSA 107.88, QED 0.5
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: JSGQPKZMFKYJKX-HKBQPEDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 640.14, ALogP 6.95, HBA 8, HBD 1, PSA 114.14, QED 0.2
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: BDCXGEHPPAARBP-PGRDOPGGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 568.1, ALogP 3.9, HBA 7, HBD 6, PSA 140.3, QED 0.13
Compound (SMILES): OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3ncc[nH]3)nn2)[C@H]1O
InChIKey: ACJZLMMXEBUJIX-RUCLQGLUSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin 1 assessed as dissociation constant incubated for 30 mins in presence of TDGA probe by fluorescence polarization assay
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.33, ALogP 1.75, HBA 9, HBD 4, PSA 129.31, QED 0.46
Compound (SMILES): CN(C)C(=O)COC(=O)c1cc(-c2ccc([C@]3(O)[C@@H]4CNC[C@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: QVRUXHOLJQWSRU-VTXHGZHVSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 588.63, ALogP 5.86, HBA 5, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4cccc(OC)c4OC)ccc3[nH]1)CC2
InChIKey: CPDUKBINRXWTRV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 472.54, ALogP 5.07, HBA 5, HBD 1, PSA 73.02, QED 0.42
Compound (SMILES): Nc1ccc(Sc2ccnc(Nc3ccc(CN4CCNCC4)cc3)n2)cc1
InChIKey: UWIFLCGOIQHECU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 392.53, ALogP 3.36, HBA 7, HBD 3, PSA 79.1, QED 0.44
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: LLXLLGJJXOHBLG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS-7 cells using pNP-TMP as substrate preincubated for 10 mins followed by substrate addition and measured after 35 mins by microplate reader analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.51, ALogP 4.75, HBA 4, HBD 1, PSA 72.47, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: HKRLRPFTQNWWMU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA-catalysed chemical reaction in presence of NADH measured for 1 min by UV/Visible spectrophotometry
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 480.61, ALogP 5.79, HBA 6, HBD 1, PSA 57.7, QED 0.34
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cccc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)c3)c2)CC1
InChIKey: QCSJPNIFFPNLNJ-RPLLCQBOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 540.64, ALogP 3.8, HBA 5, HBD 2, PSA 81.75, QED 0.45
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)ccc1NCCc1c[nH]c2cc(Br)ccc12
InChIKey: YDCTYUJPLMLUQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.22, ALogP 5.3, HBA 2, HBD 3, PSA 65.12, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCCCc1ccccc1
InChIKey: FCRRBTYIHSEINH-YCRZZHRQSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of recombinant C-terminal hexahistidine tagged mature human PARL using Ac-RRRAVFLA-4mc as substrate preincubated for 1 hr followed by substrate addition by fluorescence based plate reader assay
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1067.35
Compound (SMILES): COc1ccc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2c1
InChIKey: FYWLLIWUJJRRFK-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.39, ALogP 6.1, HBA 4, HBD 2, PSA 72.48, QED 0.39
Compound (SMILES): Fc1ccc(Nc2ccc(N3CCNCC3)nn2)cc1
InChIKey: NWFHBYSJCZMJFH-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.31, ALogP 1.77, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CC(C)C[C@@H](N)[C@H](O)C(=O)N1CCC[C@H]1c1nnn[nH]1
InChIKey: LURIXNGDQBWDKK-UTLUCORTSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 282.35, ALogP -0.4, HBA 6, HBD 3, PSA 121.02, QED 0.68
Compound (SMILES): O=C(O)[C@H]1CCN(Cc2cnc3c(N4CCc5c(-c6ccccc6)cccc54)ncnc3c2)C1
InChIKey: ZAKDQWYTRRNVLY-FQEVSTJZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 451.53, ALogP 4.29, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: NSLQDVBMSOJHFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2119 nM (pChEMBL 5.670000076293945)
Descriptors: MW 503.05, ALogP 2.91, HBA 6, HBD 2, PSA 95.74, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2nn(-c3ccc(Br)cc3)c(C)c2C(=O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: VGYQWFTUWQKLSG-GCBPPVMSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 557.44, ALogP 6.75, HBA 6, HBD 0, PSA 70.42, QED 0.17
Compound (SMILES): O=C(O)c1cc(F)c2nc(CN3CCN(c4cccc(OCc5ccc(Cl)cc5F)n4)C=N3)n(C[C@@H]3CCO3)c2c1
InChIKey: NHXXISSOEOFQIF-FQEVSTJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 583, ALogP 4.69, HBA 9, HBD 1, PSA 105.31, QED 0.3
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: YPCDPPPMOWHTLW-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.51, ALogP 3.14, HBA 9, HBD 2, PSA 136.31, QED 0.47
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1OC(F)(F)F
InChIKey: MBENCCPOMIIMPQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 557.29, ALogP 5.45, HBA 7, HBD 2, PSA 106.34, QED 0.25
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4nc(C)sc4c3)c3ccccc3n2)n1
InChIKey: RPOPLCDSDQHBDH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 383.48, ALogP 5.66, HBA 6, HBD 1, PSA 63.59, QED 0.44
Compound (SMILES): Cc1ccc(-c2nnc(Cn3nc(C(C)C)n4c(cc5sc(Cl)cc54)c3=O)o2)cn1
InChIKey: NXDUBNVPKIYHOX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 440.92, ALogP 4.29, HBA 9, HBD 0, PSA 91.11, QED 0.41
Compound (SMILES): Cc1nc(CSc2nc3nccnc3c(=O)n2CCc2ccccc2)[nH]c1C
InChIKey: ZYLYCSPFJMEJBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.49, ALogP 3.06, HBA 7, HBD 1, PSA 89.35, QED 0.4
Compound (SMILES): CCn1c(C(Cc2ccc(Cl)cc2)n2ccnc2)c(C)c2cc(Br)ccc21
InChIKey: MZLKXADTQWNIOG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 410.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.79, ALogP 6.41, HBA 3, HBD 0, PSA 22.75, QED 0.35
Compound (SMILES): O=C(Nc1cc2cn(C(F)F)nc2cn1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: DSIJQDLXTHULPD-IINYFYTJSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.35, ALogP 3.65, HBA 5, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): Cc1ccc(CNc2nc(NCC(N)c3ccccc3)nc3c2cnn3C)cc1Cl
InChIKey: SDBJTDXQGOKZRZ-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 62.55 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.94, ALogP 4.05, HBA 7, HBD 3, PSA 93.68, QED 0.42
Compound (SMILES): COc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(SC)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: KMBYCRRMFLQKOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 661.82, ALogP 5.41, HBA 12, HBD 2, PSA 111.64, QED 0.17
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCC3COc4ccccc4O3)cc2O1
InChIKey: MLAWMUUFBMETJT-MYJWUSKBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 413.47, ALogP 2.6, HBA 7, HBD 2, PSA 86.25, QED 0.72
Compound (SMILES): CCn1cc(C(Cc2ccc(F)cc2)n2ccnc2)c2cc(F)ccc21
InChIKey: PAKSLYYGIHOZJK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.4, ALogP 4.97, HBA 3, HBD 0, PSA 22.75, QED 0.5
Compound (SMILES): CO[C@H]1CC[C@H](NC(=O)c2ccnc(-n3ccnc3)n2)CC1
InChIKey: QEJGXNPREYJPFV-HAQNSBGRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 301.35, ALogP 1.35, HBA 6, HBD 1, PSA 81.93, QED 0.92
Compound (SMILES): Fc1cccc(C(CCc2c[nH]cn2)c2cccc(F)c2)c1
InChIKey: GDHZTEVCCIBMLZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 19010.78 nM (pChEMBL 4.71999979019165)
Descriptors: MW 298.34, ALogP 4.45, HBA 1, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C3
InChIKey: KBVQYOJRDKLZFX-UFYCRDLUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 397.52, ALogP 3.56, HBA 3, HBD 2, PSA 74.43, QED 0.81
Compound (SMILES): CNC(=O)c1ccc(C(=O)Nc2cc(NC(=O)c3ccc4c(c3)c(-c3ccc(N)cc3C)nn4C)ccc2C)cc1
InChIKey: QMIQDDJVGIKUJA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 546.63, ALogP 5.3, HBA 6, HBD 4, PSA 131.14, QED 0.21
Compound (SMILES): FC(F)(F)COc1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: CUMQHMDCZQAEHM-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.12, ALogP 0.74, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(CCc4ccccc4)cc3)cn21
InChIKey: ZPIFCWAYCDCWAK-LNRXMEIDSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human HPSE1 using biotinylated heparan sulfate-Eu cryptate as substrate pre-incubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.48, ALogP 1.85, HBA 6, HBD 4, PSA 115.81, QED 0.46
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2C[C@@H](c3ccccc3)CC2=O)C2(CCCC2)C1
InChIKey: CUMYCCMITCZDHZ-RHSVSJCASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 480.69, ALogP 5.13, HBA 3, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: INGKHHFPXXEXKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 387.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 285.39, ALogP 3.39, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)N2CC3(CC(O)C3)C2)CC1
InChIKey: HFANYHXNTDKNRJ-DUXPYHPUSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 435.43, ALogP 1.74, HBA 5, HBD 1, PSA 82.55, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CCNCC1
InChIKey: DMTXVXQTQRVQHI-PQLWCLRVSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.53, ALogP -0.46, HBA 11, HBD 5, PSA 165.37, QED 0.33
Compound (SMILES): O=C(NCc1cn2cc([C@H]3COC[C@@H](C4CCCCC4)N3)ccc2n1)c1cc(=O)c2ccccc2o1
InChIKey: DZFYQWGYZBSMTQ-XZOQPEGZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 486.57, ALogP 3.98, HBA 7, HBD 2, PSA 97.87, QED 0.44
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: ZUXDOYHATGPSOO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 520.58, ALogP 5.15, HBA 6, HBD 3, PSA 96.25, QED 0.4
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZPKSRLSDLZMHEP-WUFINQPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 595.62, ALogP 5.02, HBA 5, HBD 1, PSA 50.26, QED 0.38
Compound (SMILES): Cc1[nH]c2cc(NC(=O)c3ccc4[nH]c(=O)n([C@H](C)C(C)(C)C)c4c3)ccc2c1C
InChIKey: LNYKTILAUKTUHC-OAHLLOKOSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.51, ALogP 5.29, HBA 3, HBD 3, PSA 82.68, QED 0.43
Compound (SMILES): CCCCCCCCCCCNCCNC1C2CC3CC(C2)CC1C3
InChIKey: ISSLLIUQXRMEIL-UHFFFAOYSA-N
Target: Undecaprenyl-diphosphatase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P60932
Assay: Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 mins followed by FPP addition and measured after 60 mins by malachite green based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 348.62, ALogP 5.52, HBA 2, HBD 2, PSA 24.06, QED 0.4
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2cc(Br)c(CN3CCOCC3)cc2C1=O
InChIKey: VLFGBKHJQBWLLO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.39, ALogP 5.06, HBA 4, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): c1ccc(Cn2cc(Cn3ccnn3)c3ccccc32)cc1
InChIKey: PZEGQAZOCNYQPI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 314.77 nM (pChEMBL 6.5)
Descriptors: MW 288.35, ALogP 3.33, HBA 4, HBD 0, PSA 35.64, QED 0.58
Compound (SMILES): CCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OC)c3CN1CC2
InChIKey: XIPOFQVPXAIRQK-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.41, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.9
Compound (SMILES): COc1cnc(C)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC(C)COCC(F)(F)F)s1
InChIKey: SGMRXVLMPXKYSQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 497.5, ALogP 4.22, HBA 9, HBD 1, PSA 108.35, QED 0.47
Compound (SMILES): Cc1cc(CCN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: QLFOPQXYMACIFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 478.47, ALogP 4.58, HBA 4, HBD 1, PSA 87.15, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc2nc(NC(=O)Nc3ccc(O)c(Cl)c3)sc2c1
InChIKey: JLNKZAOURVXTHS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as residual activity using acetoacetyl-CoA as substrate by SAAC method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 376.83, ALogP 4.26, HBA 5, HBD 4, PSA 103.35, QED 0.51
Compound (SMILES): CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cnc(C)o2)nc2cc(C(N)=O)cc(OCCCO)c21
InChIKey: IVYCGCDFMYFFSN-VOTSOKGWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 754.76, ALogP 3.27, HBA 15, HBD 5, PSA 270.77, QED 0.07
Compound (SMILES): CN(C)CCNC(=O)c1ccc2cc1OCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: XQVDBOSCUDRTCQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.52, ALogP 4.01, HBA 7, HBD 2, PSA 88.61, QED 0.58
Compound (SMILES): CC(CO)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCCC(=O)N3C)n1
InChIKey: GKIMMTRFMZPVNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 (654 to 971 residues) expressed in Sf21 cells using STK-substrate 3-biotin as substrate incubated for 2 hrs in presence of ATP followed by STK S3 Antibody-Eu addition and measured after 1 hr by homogeneous time resolved fluorescence assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 438.46, ALogP 2.58, HBA 7, HBD 2, PSA 113.24, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(F)ccc3n2C1c1ccsc1
InChIKey: GSHBGJSQCVMWEP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 357.41, ALogP 4.09, HBA 6, HBD 1, PSA 56.15, QED 0.72