lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: OFRLJMUYYHONGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 2.27, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): CCC(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: XDZPAWQRFBUNAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.47, ALogP 2.43, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): C[C@H](CCC(=O)N1CCC(Oc2ccc([B-](F)(F)F)cc2)CC1)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[K+]
InChIKey: AKFCAUGATVEMIM-XFANABPOSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity assessed as reduction in choline release using 18:1 LPC as substrate measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 618.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc([N+](=O)[O-])cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: ACYMQSHNTGPRFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 571.73, ALogP 5.65, HBA 8, HBD 1, PSA 123.61, QED 0.12
Compound (SMILES): CC(C)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: FRKWMFIXRYQLSD-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 458.57, ALogP 3.75, HBA 6, HBD 2, PSA 105.62, QED 0.59
Compound (SMILES): CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: VKTRKEAYXURHJJ-FHHPKGJMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A-431 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 556.71, ALogP 4.06, HBA 9, HBD 2, PSA 111.55, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: CWPDVLMKCHLLPS-CCKFTAQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse vas deferns MOP
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 456.5, ALogP -0.3, HBA 6, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Cl.Oc1cc(Cl)ccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: BWKIWBMSBZTJST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 316.76, ALogP 3.9, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIKey: TUHXTSZPVFFXOL-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 500.48, ALogP 3.52, HBA 7, HBD 2, PSA 114.85, QED 0.54
Compound (SMILES): COCCOCCn1c2ccccc2c2cc(/C=C/c3cc[n+](C)c4ccccc34)ccc21.[I-]
InChIKey: MTXINOKZMVQXGS-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) monomer
Measurement: Kd = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.56, ALogP 5.61, HBA 3, HBD 0, PSA 27.27, QED 0.23
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccccc3C2)cc1
InChIKey: TVFMIWUEXKUQEY-DEOSSOPVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 transfected in human HL-60 cells assessed as inhibition of fMLF-induced intracellular calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 442.49, ALogP 4.02, HBA 3, HBD 2, PSA 85.23, QED 0.63
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: CYKMLEAXZTXYLL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 = 86160 nM (pChEMBL 4.070000171661377)
Descriptors: MW 479.57, ALogP 3.9, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): FCCOc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(-c3cn[nH]c3)c2n1
InChIKey: FXVCLKXUKQGHEV-GOSISDBHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G623R mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 410.43, ALogP 3.95, HBA 6, HBD 1, PSA 71.34, QED 0.52
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2OC)[C@H]1NC(C)=O
InChIKey: GIKVGXQUXGICDM-ICDZXHCJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes incubated for 10 mins in the presence of NADPH by high performance liquid chromatography-tandem mass spectrometry
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 486.63, ALogP 4.38, HBA 6, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): O=C(O)Cc1ccc(O)cc1Oc1c(Cl)cccc1Cl
InChIKey: MVLANBGUENPEMS-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Binding affinity to recombinant human CaMK2alpha Glu355Gln mutant expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 313.14, ALogP 4.12, HBA 3, HBD 2, PSA 66.76, QED 0.89
Compound (SMILES): NC1CCCCC1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP-8 using peptide substrate by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): CN1CC[C@@H](Oc2ccc(Cl)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2)C1
InChIKey: CBCIEAZGJGQSMW-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (unknown origin) using Ub-Rho measured after 0.5 to 3 hrs
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 408.84, ALogP 3.85, HBA 6, HBD 0, PSA 72.64, QED 0.51
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2cc(Cl)cnc21
InChIKey: QDLIHXNMTGWVGE-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 330.78, ALogP 2.68, HBA 5, HBD 3, PSA 107.16, QED 0.67
Compound (SMILES): NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C1CC1
InChIKey: YUSWHXYYRGYCHG-BBRMVZONSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for determining the biochemical potency of small molecule PI3K inhibitors. The PI3K lipid kinase reaction is performed in the presence of PIP2:3PS lipid substrate (Promega #V1792) and ATP. Following the termination if the kinase reaction, turnover of ATP to ADP by the phosphorylation of the lipid substrate is detected using the Promega ADP-Glo (Promega #V1792) assay. ReactionFinal Kinase ATP PIP2:3PS TimeKinase Source Concentration (uM) (uM) (min.)PI3K alpha Millipore 0.2 nM 40 50 120#14-602-K PI3K beta Promega 0.6 nM 40 50 120#V1751 PI3K delta Millipore 0.25 nM  40 50 120#14-604-K PI3K gamma Millipore 0.4 nM 25 50 120#14-558-KAfter 120 minutes of reaction time, the kinase reaction is terminated. Any ATP remaining after the reaction is depleted, leaving only ADP. Then the Kinase Detection Reagent is added to convert ADP to ATP, which is used in a coupled luciferin/luciferase reaction. The luminescent output is measured and is correlated with kinase activity.
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 433.42, ALogP 2.21, HBA 7, HBD 2, PSA 111.71, QED 0.72
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5oc(=O)[nH]c5c4)CC3)cc2[nH]c1=O
InChIKey: VQGIUGREGZOJMG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 993.8 nM (pChEMBL 6)
Descriptors: MW 405.46, ALogP 2.24, HBA 6, HBD 2, PSA 98.23, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1
InChIKey: IVUHUFVVODTZOQ-CRAIPNDOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to human partial length ITK (R335 to L620 residues ) expressed in bacterial expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.91, ALogP 3.12, HBA 6, HBD 3, PSA 98.83, QED 0.54
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)NC2CCCCNC2=O)cc1
InChIKey: VHWYHULPDRZPBP-ANYOKISRSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at human FPR1 transfected in human HL-60 cells assessed as inhibition of fMLF-induced intracellular calcium mobilization preincubated for 10 mins followed by fMLF addition and measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.48, ALogP 2.22, HBA 4, HBD 4, PSA 123.12, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3ccccc23)cc1
InChIKey: QJCYFRROASYTNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 169.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.46, ALogP 4.82, HBA 4, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1coc2c(F)cccc12)B(O)O
InChIKey: WXVUZQMQYSSKNB-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 341.15
Compound (SMILES): COc1cc(Nc2nc(CN)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: MUOWIESEBCJGBI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at wild type A1R (unknown origin) expressed in CHO-K1 cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 405.46, ALogP 3.85, HBA 7, HBD 3, PSA 107.31, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: AGFIVFAHJARVCU-XHFWXOQVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R assessed as increase in ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 3235.66
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(-c5ccc(N6CCOCC6)cc5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: MQYOWYIEYBIMAM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 509.61, ALogP 5.26, HBA 6, HBD 2, PSA 88.29, QED 0.3
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)C1
InChIKey: GEYZITDLWCRGOV-CHWSQXEVSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.34, ALogP 4.6, HBA 5, HBD 2, PSA 83.14, QED 0.54
Compound (SMILES): CCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: UTSVDUQIDLMZLA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full-length C-terminal Flag-His6-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using fluorogenic HDAC substrate measured after 30 mins by fluorimetry
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.95, ALogP 4.57, HBA 7, HBD 3, PSA 110.75, QED 0.21
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(OC)c1
InChIKey: MMJYJICCZUPCRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin stimulation and measured after 15 mins by HTRF assay
Measurement: EC50 = 76.38 nM (pChEMBL 7.119999885559082)
Descriptors: MW 348.6
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(Cl)c2C1=O
InChIKey: AXENGEDOMHZTNY-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 450.93, ALogP 3.28, HBA 6, HBD 2, PSA 105.62, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YHFOLWJGPOSZDG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at D4R (unknown origin) expressed in human HEK293T cells assessed as inhibition of dopamine-induced G0 protein activation pretreated for 10 mins followed by dopamine addition and measured after 2.5 mins by BRET assay
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccccn2)CC1
InChIKey: XBLQWGDDRIRBTR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at D4R (unknown origin) expressed in human HEK293T cells assessed as inhibition of dopamine-induced beta arrestin-2 recruitment pretreated for 10 mins followed by dopamine addition and measured after 2.5 mins by BRET assay
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 350.47, ALogP 2.57, HBA 4, HBD 0, PSA 39.68, QED 0.83
Compound (SMILES): Cl.NC/C(=C\F)[C@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-CGQRBHBASA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAO
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: HEQOMIVWTXTFCQ-QSNYBYPBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cells assessed as mini G-alpha recruitment potency by luciferase based NanoBiT assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 581.05, ALogP 2.3, HBA 11, HBD 5, PSA 154.65, QED 0.22
Compound (SMILES): Cn1ccnc1SCC1(F)CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: QSUNNHAGSZHBJG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 411.52, ALogP 2.64, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): O=C1NC(c2cccc(Nc3ccc(F)c(F)c3)n2)(c2cccc(NC3CCOCC3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: UQAJBRWEKKALSW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 636.12, ALogP 7.07, HBA 8, HBD 4, PSA 108.4, QED 0.16
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@@](C)(O)CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIKey: SULSIRXENHFWFG-BMEKPBSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 572.59, ALogP 4.05, HBA 8, HBD 3, PSA 135.08, QED 0.41
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4ccc(F)cc4)cc23)cc(OC)c1
InChIKey: MNOAIZGZMMBMDR-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human LOX-5 in presence of LOX substrate solution incubated for 10 mins by Varioskan-flash microplate spectrophotometer reader
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 442.44, ALogP 6.53, HBA 5, HBD 0, PSA 61.81, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIKey: GXLWPNZEITZEBS-BQYQJAHWSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human CA4 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 292.32, ALogP 1.74, HBA 5, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(Nc4ccccc4C#N)cc23)ccn1
InChIKey: GPYOBNMSTMNJEI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 341.37, ALogP 4.25, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4ccccc4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: GYNFPVIKWHESNR-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 1825 nM (pChEMBL 5.739999771118164)
Descriptors: MW 414.49, ALogP 4.44, HBA 4, HBD 2, PSA 75.18, QED 0.39
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)CCC)C(=O)O)c1
InChIKey: WEUOSETWFXYBRV-VPUSJEBWSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 630.72, ALogP 4.51, HBA 8, HBD 5, PSA 180.72, QED 0.07
Compound (SMILES): CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CO)s1)C(=O)O
InChIKey: ZHZFEBZMBHOQIK-WHFCDURNSA-N
Target: Programmed cell death 1 ligand 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUL5
Assay: Inhibition of PD-L2 in mouse splenocytes assessed as increase in INFgamma production
Measurement: EC50 = 54.98 nM (pChEMBL 7.260000228881836)
Descriptors: MW 376.4, ALogP -2.42, HBA 9, HBD 7, PSA 213.78, QED 0.24
Compound (SMILES): N.O=C(O)c1cc(-c2ccc(CNc3ccc([N+](=O)[O-])cc3)o2)ccc1O
InChIKey: YFSGOSUWBFFDMS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant LDHB using pyruvate as substrate preincubated for 10 mins followed by substrate addition and measured every 60 sec for 10 mins in the presence of NADH by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 354.32, ALogP 3.87, HBA 6, HBD 3, PSA 125.84, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: HCIQMSLDYBLSJK-OLXGPMJOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 2963.58
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIKey: KWZCDSBISHDLPE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha D538G mutant degradation in human SK-BR-3 cells incubated for 24 hrs in presence of beta-estradiol by luciferase gene assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 571.07, ALogP 8.46, HBA 5, HBD 2, PSA 53.18, QED 0.19
Compound (SMILES): Cc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: VLHHCRXKWPFNLU-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Q patch-clamp method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 502.53, ALogP 3.41, HBA 9, HBD 0, PSA 92.93, QED 0.42
Compound (SMILES): CC(C)n1ncc2cc(C(=O)NCc3ccco3)cnc21
InChIKey: NLBYZNBKQWHDNC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human wild type adenosine A3 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 400000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 284.32, ALogP 2.54, HBA 5, HBD 1, PSA 72.95, QED 0.8
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(O)CC4)c(C)[nH]c3c2)ncc1Cl
InChIKey: NRESBMASWDVINZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ceritinib-resistant ALK G1202R mutant (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 534.02, ALogP 4.36, HBA 7, HBD 5, PSA 135.27, QED 0.25
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(Cc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: ARJAJEUXWXSIOM-OAQYLSRUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK C481R mutant (unknown origin) expressed in baculovirus infected Trichoplusia ni pro cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 440.55, ALogP 4.24, HBA 6, HBD 1, PSA 89.93, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(CC(C)C)cc2C)C1
InChIKey: WDJRRCPOLBBDDS-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.64, ALogP 4.79, HBA 6, HBD 2, PSA 107.53, QED 0.46
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCCCC2)cc1
InChIKey: LMNKJAVCUDBBQL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 392.47, ALogP 1.85, HBA 8, HBD 2, PSA 127.15, QED 0.69
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C2CC2)n1
InChIKey: KYTNVRKIVDPRDJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 373.54, ALogP 6.01, HBA 2, HBD 2, PSA 40.71, QED 0.59
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)Nc3ccccc3N)cc1)c1nnc(C)n1-2
InChIKey: GGZYNJKDGRBRKG-SANMLTNESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 610.14, ALogP 6.66, HBA 8, HBD 3, PSA 127.29, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(F)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: UTQJRWNAFMCXIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 544.72, ALogP 5.88, HBA 6, HBD 1, PSA 80.47, QED 0.22
Compound (SMILES): CCNc1ncc(-c2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cn2)c(=O)[nH]1
InChIKey: GTWNQGXKDRADED-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 389.42, ALogP 2.85, HBA 8, HBD 2, PSA 110.61, QED 0.52
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2(C)CCOCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: CIQLUWGXRPQJFF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.5, ALogP 3.44, HBA 8, HBD 2, PSA 120.26, QED 0.61
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCCC5)CC4)cc23)ccc1=O
InChIKey: GLYHKPNATCXTDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 461.61, ALogP 4.16, HBA 5, HBD 1, PSA 74.23, QED 0.62
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc(C(F)(F)F)n3)[C@H](C)C2)cn1
InChIKey: CQKKTUGMIMJTHL-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by Q patch-clamp method
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 550.49, ALogP 3.37, HBA 10, HBD 0, PSA 102.16, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: QUFCRYDWDBOHAG-WTRYCTIGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to NLuc-tagged human H3R expressed in HEK293T cell homogenates using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 1259.3
Compound (SMILES): Clc1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: VKOTYLIRWRFADJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 430.94, ALogP 4.95, HBA 4, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: OXOFADKRDXDBGM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Activity Assays: Measurement of forskolin stimulated inhibition of cAMP was performed via time-resolved fluorescence resonance energy transfer (TR-FRET) LANCE assay (AD0262, PerkinElmer Life Science, Inc., Boston Mass.). Recombinant Chinese hamster ovary (CHO-K1) cells expressing human somatostatin SSTR4 cells (ES-524-CF, PerkinElmer Life Science, Inc., Boston Mass.) were thawed (37° C.), resuspended in 10 mL Hanks' balanced salt solution no phenol red (HBSS, Invitrogen, Carlsbad Calif.), and then centrifuged (150×g, 5 minutes). Cellular pellet resuspended in stimulation buffer containing HBSS 1×, HEPES 5 mM, Protease free BSA 0.1% (PerkinElmer), and 3-Isobutyl-1-methylxanthine 0.5 mM (pH 7.4) and seeded in 96-well plates at 4000 cells/well. LANCE cAMP assay was performed per manufacture instruction with assessment of respective compound, somatostatin-28 (Sigma-Aldrich Co., St. Louis, Mo.) as control agonist, against 5 μM forskolin, performed in triplicate across concentration curve. Fluorescence signal was measured at 20 hours (excitation 340 nm and emission 665 nm, 400-μs delay) via TR-FRET (FLUOSTAR Omega-F, BMG Labtech, Inc., Cary, N.C.). Data was calculated via GraphPad PRISM-5 software.
Measurement: EC50 = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 455.52, ALogP 4.4, HBA 6, HBD 2, PSA 118.32, QED 0.24
Compound (SMILES): CCCN1CCN(c2cccc(C3CCCCN3C(=O)OCc3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: QLNOSQWPXXWXIP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 490.48, ALogP 6.39, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): Nc1nc2c(ncn2[C@H]2O[C@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XRILCFTWUCUKJR-FLQQXUEZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING incubated for 3 hrs by fluorescence based analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCC3CNC3)ccc21
InChIKey: QRGQPFQPMURFTL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 383.52, ALogP 2.1, HBA 4, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): Nc1nc(NCCOc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: XEZKYOPQXMSHAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 458.35, ALogP 4.39, HBA 7, HBD 4, PSA 113.77, QED 0.28
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: PDQXVLDMHVDKTN-XMUXIZPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in CHO-K1 cell membrane assessed as [35S]GTPgammaS binding
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 752.87, ALogP 0.73, HBA 8, HBD 9, PSA 250.63, QED 0.12
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3ccccc32)cc1
InChIKey: VIUWHAZNTLZWRS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 343.43, ALogP 4.1, HBA 3, HBD 2, PSA 46.06, QED 0.54
Compound (SMILES): O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: NZRBQNXUTCVFCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of Alexa flour647-labeled MRL-871 from RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.81, ALogP 6.29, HBA 4, HBD 2, PSA 88.35, QED 0.35
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)C1
InChIKey: WIJCYIUIRRKOSY-ZIAGYGMSSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown orgin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of 75 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.37, ALogP 4.99, HBA 5, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4cccc(Cl)c4)cc23)cc(OC)c1
InChIKey: PPHKMHMVYFIODG-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human LOX-5 in presence of LOX substrate solution incubated for 10 mins by Varioskan-flash microplate spectrophotometer reader
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 458.9, ALogP 7.05, HBA 5, HBD 0, PSA 61.81, QED 0.26
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2Cl)[C@H]1NC(C)=O
InChIKey: ZBODECNZYYNPIT-RBZQAINGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes incubated for 10 mins in the presence of NADPH by high performance liquid chromatography-tandem mass spectrometry
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 491.05, ALogP 5.02, HBA 5, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TXRYRWFBJHQBFA-WHRBDNGYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 461.91, ALogP 1.5, HBA 10, HBD 4, PSA 134.78, QED 0.43
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)O[C@@](C)([C@H]2CC[C@H](N(C)C)CC2)O3)c(=O)[nH]1
InChIKey: CHJLMVBYELJCLC-UYPAYLBCSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 (unknown origin)
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 532.48, ALogP 4.6, HBA 5, HBD 2, PSA 83.66, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: PGESCNDGFVOKMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 274.31, ALogP 1.27, HBA 4, HBD 2, PSA 101.73, QED 0.73
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: HCCMKPYOWKZBAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.27, HBA 4, HBD 0, PSA 63.68, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)nc2c1
InChIKey: VNFNYBBLPFNLBF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 440.46, ALogP 3.43, HBA 6, HBD 2, PSA 109.96, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1cc2ccccc2o1)B(O)O
InChIKey: BXHOGNGAVFOEGS-KRWDZBQOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.16
Compound (SMILES): CCNNC(=O)c1ccc(Cn2nnnc2-c2cccs2)cc1
InChIKey: YGNUESYWCKCMEX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.4, ALogP 1.7, HBA 7, HBD 2, PSA 84.73, QED 0.67
Compound (SMILES): COc1ccc(C(=O)O[C@@H]2[C@H](OC(=O)c3ccc(OC)cc3)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n2cnc3c(N)ncnc32)cc1
InChIKey: RKFOOQRRMNOARS-UMCMBGNQSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 775.45, ALogP 2.12, HBA 18, HBD 5, PSA 309.73, QED 0.09
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@@](C)(O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: WGFFIKTUXPKKAT-QINQMWDZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 3.46, HBA 7, HBD 3, PSA 125.85, QED 0.49
Compound (SMILES): COc1cc(/C=C/c2nnc(-c3ccc(OC(F)(F)F)cc3)o2)ccc1O
InChIKey: HDXNOXGBBUGQSX-YCRREMRBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 0.211 nM (pChEMBL 9.680000305175781)
Descriptors: MW 378.31, ALogP 4.52, HBA 6, HBD 1, PSA 77.61, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)NC(=O)Cc2ccc(F)cc2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: HYTINAIANCXBTN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 460.47, ALogP 4.01, HBA 7, HBD 2, PSA 111.03, QED 0.45
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(CC(F)(F)F)c4)n3)c2)C1
InChIKey: QFKKWZVCSJUTOA-OAHLLOKOSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 by PatchXpress automated patch clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 542.48, ALogP 4.77, HBA 7, HBD 2, PSA 96.17, QED 0.44
Compound (SMILES): Cc1nc(N)oc1CCCN/C(N)=N/C(=O)NCc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CHVSQMVJWYLHBP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 330.39, ALogP 1.31, HBA 4, HBD 4, PSA 131.56, QED 0.36
Compound (SMILES): Cn1c(=O)c(/C=C/c2ccccn2)nc2ccccc21
InChIKey: QRDWMCYHLUVDDX-MDZDMXLPSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 2.5, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1
InChIKey: RUZZTBSPLOGDOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 447.47, ALogP 3.53, HBA 6, HBD 2, PSA 120.61, QED 0.49
Compound (SMILES): Cn1nc2c(NCc3ccccc3)nncc2c1-c1ccccc1
InChIKey: DZYBKMYRXKUZSF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of CA200645 from NLuc human A3 receptor expressed in HEK293 cells assessed as inhibition constant by NanoBRET binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](CN(CCI)CCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: RJVFQYHZKQOEQT-UQMYLEDRSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 535.34, ALogP -1.04, HBA 11, HBD 5, PSA 185.87, QED 0.18
Compound (SMILES): COc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: LZBGRORDASXWIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 556.76, ALogP 5.75, HBA 7, HBD 1, PSA 89.7, QED 0.21
Compound (SMILES): C/C(=N\NC(N)=S)c1cccc(Cl)c1
InChIKey: FOUDFBGIMTWDEF-WUXMJOGZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L using Z-FR-AMC as substrate measured after 30 mins
Measurement: IC50 = 89.41 nM (pChEMBL 7.050000190734863)
Descriptors: MW 227.72, ALogP 1.9, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
InChIKey: TUYFAVZJFJPPQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 486.02, ALogP 4.23, HBA 6, HBD 1, PSA 95.05, QED 0.31