lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C[C@@H]2NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CCCCNC(=O)C[C@H](C(=O)N3CCC[C@H]3C(N)=O)NC2=O)cc1
InChIKey: XTOKDFMRVGUBJC-CEVYIAARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 2433 nM (pChEMBL 5.610000133514404)
Descriptors: MW 720.83, ALogP -1.45, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): O=C1NCCc2ccc(cc2)Nc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: BOLOJKBDIBQVEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to N-terminal full length human MST2 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 9960 nM (pChEMBL 5)
Descriptors: MW 355.79, ALogP 2.63, HBA 6, HBD 4, PSA 107.62, QED 0.49
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)O
InChIKey: XNZNTKCZSIPVET-XMMPIXPASA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 574.68, ALogP 3.78, HBA 6, HBD 4, PSA 139.89, QED 0.27
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(N5CC[C@H](N(C)C)C5)nc4)cc3c21
InChIKey: WMHJLJSPDADNGQ-IBGZPJMESA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.56, ALogP 3.67, HBA 7, HBD 0, PSA 59.19, QED 0.49
Compound (SMILES): CN1CCN(C(c2ccncc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: LDSLELMTZNFQPT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 349.44, ALogP 1.45, HBA 7, HBD 0, PSA 62.97, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CS/C(=C\C(=O)c2sc(Nc3ccccn3)nc2C)c2ccccc2F)cc1
InChIKey: QCHBLXXRYMQQPH-JLPGSUDCSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 576.68, ALogP 6.5, HBA 9, HBD 2, PSA 110.28, QED 0.12
Compound (SMILES): CO[C@]1(C)CC[C@@H](c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: JRCZHCQFYUJUJF-OYOVHJISSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 403.91, ALogP 3.83, HBA 6, HBD 0, PSA 58.4, QED 0.76
Compound (SMILES): CCOC(=O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: PTZAUMRAQORXBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.41, ALogP 2.2, HBA 7, HBD 1, PSA 125.9, QED 0.49
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Oc4ccccc4)cc13)CCCCC2
InChIKey: NIEJPWHTHRTVKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.39, ALogP 4.88, HBA 3, HBD 1, PSA 48.14, QED 0.69
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Binding affinity to Human respiratory syncytial virus RSV L,RSV P in Purified recombinant RSV L+P complex (C-terminal 6x His-tag on the P protein) using Surface plasmon resonance (RSV L + P complex) ( on-rate = 2.16 μM−1 s−1, slow off-rate = 0.0000181 s−1)
Measurement: Kd = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): O=C(O)c1cc(Cl)ccc1Nc1cccc(Cl)c1-c1ccccc1
InChIKey: USKFDZWSYMURHQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP3 (unknown origin) expressed in Escherichia coli ER2566 assessed as inhibition constant preincubated with compound for 10 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based analysis
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 358.22, ALogP 6.1, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccoc4)nc3)nc(N3CCOC[C@H]3CCO)nc21
InChIKey: UCBXGDNAAUVBDT-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by auto-patch clamp assay
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 449.52, ALogP 2.7, HBA 10, HBD 2, PSA 114.36, QED 0.42
Compound (SMILES): O=C(O)[C@H]1CCCN(c2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)C1
InChIKey: ZKOOGAFNCCPECB-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 373.42, ALogP 3.47, HBA 5, HBD 2, PSA 95, QED 0.57
Compound (SMILES): CCOc1cc(CN2CCC(CNc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: QKTDXTAWCRQSPB-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 506.62, ALogP 6.31, HBA 5, HBD 2, PSA 71.03, QED 0.32
Compound (SMILES): O=C(NCC(F)(F)F)c1cccc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)c1
InChIKey: MKNJVXNOHBVJGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.37, ALogP 5.33, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): CCOc1cc(CN2CC(Nc3ccc(C(=O)O)cc3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: GCHWKEVURHEPOH-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 464.54, ALogP 5.28, HBA 5, HBD 2, PSA 71.03, QED 0.43
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: IQHJNWGSCMCFNR-CEVYIAARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 720.83, ALogP -1.37, HBA 9, HBD 8, PSA 255.15, QED 0.15
Compound (SMILES): O=C1[C@@H](c2ccc(F)cc2)[C@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: OCLXYEAGJPJYDU-UIOOFZCWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 513.53, ALogP 4.1, HBA 7, HBD 0, PSA 89.79, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: RPXIWRKRGGGCJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 361.38, ALogP 1.51, HBA 6, HBD 2, PSA 119.83, QED 0.66
Compound (SMILES): CNC[C@@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2nccs2)cc1
InChIKey: HGLUYHIGDAHROE-HXUWFJFHSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 397.54, ALogP 3.4, HBA 6, HBD 2, PSA 57.62, QED 0.55
Compound (SMILES): CN1CCN(C(c2cccnc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: KPDINFUQWYDWPT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 349.44, ALogP 1.45, HBA 7, HBD 0, PSA 62.97, QED 0.69
Compound (SMILES): COc1cc(SC(F)(F)F)c(OC)cc1CCNCC1CC1.Cl
InChIKey: RYQKAPFUXJGJMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.39, ALogP 3.86, HBA 4, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): O=C(NC1(C(=O)Nc2ccccc2)CCCCC1)Oc1ccccc1
InChIKey: LWWMOCJRSKSPPY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 338.41, ALogP 4.12, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): COCCn1cc(-c2ccc(C)c(C)c2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: BBPZXJMNEQEUBK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 648.74, ALogP 7.7, HBA 9, HBD 2, PSA 107.73, QED 0.15
Compound (SMILES): CC(F)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIKey: YMRUWZQTSROWTL-YQQQUEKLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 436.59, ALogP 5.54, HBA 3, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CC(C)(C(=O)[O-])C(=O)N(O)Cc1ccccc1Cl.[K+]
InChIKey: DNNIETJPABXETR-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P77488
Assay: Uncompetitive inhibition of Escherichia coli DXPS assessed as inhibition constant in presence of fixed concentration of GAP and varying concentration of pyruvate by Lineweaver-burk plot analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 271.7, ALogP 2.17, HBA 3, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(N5CC6(CN(C)C6)C5)nc4)cc3c21
InChIKey: LVCNQZSRGAACAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 428.54, ALogP 3.28, HBA 7, HBD 0, PSA 59.19, QED 0.5
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)NCCN(C)C)c1O
InChIKey: VJDYHYQOJIZTNB-LEWJYISDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 428.62, ALogP 5.14, HBA 4, HBD 3, PSA 72.8, QED 0.36
Compound (SMILES): CCCCc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: PUYAAOXZWIFPCK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 271.36, ALogP 3.21, HBA 2, HBD 2, PSA 53.09, QED 0.85
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCc3cccc(Cl)c3)ccc(O)c2N1
InChIKey: FOOQYMGIHJWCEB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 362.81, ALogP 2.24, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): Cl.N[C@H](C(=O)O)[C@H]1[C@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: IJIMBAQOIGVLDM-LHMMKRFUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGlu5 transfected in HEK293 cells by IP-one HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)C[C@@H]21
InChIKey: WNRAIBVQLJTVJV-QCOJBMJGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 574.68, ALogP 2.22, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@@H]1CC[C@@H]1c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: WNQTYQUKKFJVNX-AFDCHOCNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 441.57, ALogP 2.31, HBA 4, HBD 3, PSA 104.37, QED 0.51
Compound (SMILES): CC(C)c1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: YLBMEHIGBOOPTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 261.4 nM (pChEMBL 6.579999923706055)
Descriptors: MW 483.58, ALogP 3.22, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): CC(C)S(=O)(=O)CCCCS(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: HEAIMHSGVKYZTG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 422.53, ALogP 2.47, HBA 8, HBD 1, PSA 129.88, QED 0.61
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)B(O)O)c1cn(C2CCCCC2)nn1
InChIKey: APRMYPKUFQYWDR-INIZCTEOSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human LMP2 beta-1i subunit using Ac-PAL-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 348.26
Compound (SMILES): Cn1ncc(-c2nc(NC3CCC(N)CC3)ncc2F)c1CC1CC1
InChIKey: YSPIHUWHLMNFOV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Binding affinity to CDK9 (unknown origin) assessed as dissociation constant
Measurement: Kd = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 344.44, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.87
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: PJXUSYTTXOHBGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 388.4, ALogP 1.38, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(C(C)(C)N)nn3)CN2C1=O
InChIKey: DIWJBUBBVDFSOS-OMVKVPQQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1215.43
Compound (SMILES): Cc1onc(-c2ccc(OC(C)(C)C)cc2)c1-c1ccc(OC(C)(C)C)cc1
InChIKey: MLRMXURXVXCYSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.5, ALogP 6.67, HBA 4, HBD 0, PSA 44.49, QED 0.51
Compound (SMILES): Cc1cccc(-n2nccn2)c1C(=O)N1CCOC[C@H]1Cc1cccc(-n2nccn2)c1
InChIKey: NSXAXFNVPYUUSU-HXUWFJFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 1961 nM (pChEMBL 5.710000038146973)
Descriptors: MW 429.48, ALogP 2.24, HBA 8, HBD 0, PSA 90.96, QED 0.48
Compound (SMILES): N#Cc1c(-c2cc(Br)c(O)c(Br)c2)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: MBXGLXVDXHVTCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 (805 to 1356 residues) in presence of ATP by ELISA analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 580.24, ALogP 6.87, HBA 5, HBD 4, PSA 118.27, QED 0.21
Compound (SMILES): CC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCOCC5)ncc4c3)n2)cc1
InChIKey: XOCCIJUVHIYNCB-UHFFFAOYSA-N
Target: Myosin light chain kinase family member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YV6
Assay: Inhibition of MYLK4 (unknown origin) in presence of ATP
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 469.55, ALogP 3.81, HBA 8, HBD 2, PSA 105.16, QED 0.44
Compound (SMILES): N#Cc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: SQGGWQCBPSCVIG-KESTWPANSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 443.51, ALogP 3.48, HBA 8, HBD 0, PSA 95.08, QED 0.61
Compound (SMILES): CC(C)Oc1ccc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCCN(C)C2=O
InChIKey: YJBQKAUARZJFOD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 409.41, ALogP 3.91, HBA 6, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CNC1
InChIKey: TUJRAPFNMIKFSP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in microsomes assessed as inhibition of 1'-hydorxymidazolam formation using midazolam as substrate in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 338.45, ALogP 3.61, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): N#Cc1cccc2c1OCC(c1cncc(CN3CCCCS3(=O)=O)c1)O2
InChIKey: WTIUFKDXWDUKHL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additionally, 2 μM of corticosterone and 50 units of CYP11B2 activity. Reactions are started by the addition of NADPH to 1 mM and allowed to proceed for 90 minutes at 37° C. Reactions are terminated by the addition of 60 μL of MeCN containing an internal standard for mass spectrometry. One hundred microliters are then transferred to a glass filter plate and centrifuged at 570×g for 5 minutes and the filtrate is collected. Reaction product aldosterone is quantified by mass spectrometry. To determine the assay blank value (0% activity), NADPH is omitted from some reactions.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 385.45, ALogP 2.39, HBA 6, HBD 0, PSA 92.52, QED 0.81
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1ccccn1
InChIKey: QZZNXYJRXBGWEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of fluorescent A3R antagonist 6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda(4),5lambda(4)-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)-N-(5-((3-((2-(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamido)ethyl)amino)-3-oxopropyl)amino)-5-oxopentyl)hexanamide from nanoluciferase-tagged rat A3R expressed in HEK293 cells by NanoBRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.21, ALogP 3.83, HBA 6, HBD 1, PSA 103.6, QED 0.31
Compound (SMILES): Cn1cc(Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)cn1
InChIKey: BTOFXPHZIBVIFV-ONEIWYMKSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.51, ALogP 4.16, HBA 7, HBD 0, PSA 70.53, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-n2cc(CNc3ccccc3)c3ccccc32)cc1
InChIKey: VNXMDTURYPFSRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.4, ALogP 4.94, HBA 3, HBD 2, PSA 54.26, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: RJZGUBQZUUUXNO-AFEGWXKPSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 774.97, ALogP 4.92, HBA 9, HBD 6, PSA 192.05, QED 0.03
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIKey: LIEJESRUBXTDPG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 5 mins in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 507.91, ALogP 3.5, HBA 7, HBD 2, PSA 114.69, QED 0.41
Compound (SMILES): Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1cccnc1N1CCC(N)CC1
InChIKey: PACFXFSASUOOLC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 458.45, ALogP 2.71, HBA 8, HBD 3, PSA 135.94, QED 0.54
Compound (SMILES): N#Cc1ccccc1CN1CCCN(C(=O)c2cncc(Cl)c2)CC1
InChIKey: VIHXPVLCTFBBEL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to N-terminal His6-tagged recombinant SARS-CoV-2 MPro C145A mutant transfected in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.84, ALogP 2.95, HBA 4, HBD 0, PSA 60.23, QED 0.85
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccccn2)c1
InChIKey: XKJOQLMGTHZDMB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): CCOc1cc(CN2CCC(F)(COc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: KKHWVEUHNXIKEJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at N-terminal HA-tagged mouse SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 525.59, ALogP 6.37, HBA 5, HBD 1, PSA 68.23, QED 0.31
Compound (SMILES): O=C1[C@@H](c2ccc(F)cc2)[C@@H](c2ccncc2)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: GMLPYORCJRECSR-VQTJNVASSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human COS7 cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition by scintillation counting analysis
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.45, ALogP 2.61, HBA 6, HBD 0, PSA 84.22, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: GIEVQQNUOQCQQT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using BocLys(acetyl)-AMC as substrate incubated for 1 hr by fluorescence plate reader analysis
Measurement: IC50 = 551.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 497.51, ALogP 2.53, HBA 7, HBD 4, PSA 150.7, QED 0.3
Compound (SMILES): Cc1c(NC(=O)/C=C/CN(C)C)ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIKey: RPEVJAKUNSLTDG-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 503.01, ALogP 5.37, HBA 7, HBD 2, PSA 92.27, QED 0.3
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)cncc2[nH]1
InChIKey: HHXRZSZBSWPCKL-LJQANCHMSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Eurofins Radiometric Activity Assay GST-CITKKD
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccc(C(=O)NCCN3CCOCC3)cc2)c(O)cc1O
InChIKey: NUHPKLCTTRAGJD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 450.54, ALogP 3.14, HBA 7, HBD 3, PSA 99.85, QED 0.51
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCOc3ccccc3)ccc(O)c2N1
InChIKey: QEJFWJMSIIABBU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 344.37, ALogP 1.43, HBA 6, HBD 4, PSA 100.05, QED 0.45
Compound (SMILES): CC1CNS(=O)(=O)c2ccc(Br)cc21
InChIKey: JJAZXQGIRTVRJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 276.15, ALogP 1.84, HBA 2, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: DLRYZJVBXAGDBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.88, ALogP 2.05, HBA 6, HBD 2, PSA 110.16, QED 0.62
Compound (SMILES): O=C(c1cccs1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: CCHPKGYUIHSQIE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [35S]GTP-gammaS from MOR (unknown origin) incubated for 60 mins by scintillation counting method
Measurement: EC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 390.55, ALogP 5.1, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)c(F)c1)NC2(C)C
InChIKey: JWBACCHTZDUJCB-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(Nc3ccc(F)cc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc2n(CC2CC2)c1=O
InChIKey: QXOHVSCKKYMLSW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 497.55, ALogP 2.64, HBA 9, HBD 1, PSA 107.99, QED 0.42
Compound (SMILES): CCCCOc1ccc(-c2cc(O)cc(=O)[nH]2)cc1
InChIKey: OVDISYHIXMYQTL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 259.31, ALogP 2.93, HBA 3, HBD 2, PSA 62.32, QED 0.81
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-c3nc(C(F)(F)F)c[nH]c3=O)c2)C[C@H](C)C1
InChIKey: MCAPBVURFBDUCK-MXXVBZNESA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 389.38, ALogP 3.3, HBA 5, HBD 1, PSA 76.46, QED 0.75
Compound (SMILES): Cc1ccccc1N(C)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: GKEROZVHGRTRQD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 321.76, ALogP 3.06, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): Cl.O=C(c1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MKKAYRKIIKMNAP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 374.48, ALogP 4.63, HBA 3, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): CC(C)(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1ccc(F)cc1
InChIKey: SQAIBCOYJNYPMA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293-A cells using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 3565 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.51, ALogP 2.74, HBA 7, HBD 1, PSA 106.09, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)s2)cc1
InChIKey: ZTLDWRQFGKUNIN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor transcription in human PC-3 cells cotransfected with MMTV-luc and renilla plasmid at incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 531.66, ALogP 5.7, HBA 5, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ccnc3cn2)CC1
InChIKey: GSZLBBQYAQRWAD-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes incubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 443.47, ALogP 4.55, HBA 5, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(OCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cn1
InChIKey: KEYGMPSVNZKVKL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 491.55, ALogP 5.42, HBA 7, HBD 2, PSA 112.25, QED 0.29
Compound (SMILES): Cc1c[nH]c(=O)c(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1
InChIKey: BYRDGZKUTSONFE-LDTOLXSISA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.42, ALogP 3.19, HBA 4, HBD 1, PSA 63.57, QED 0.8
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)N4CCC[C@H](C(=O)NCCC(=O)NO)C4)cc1F)(C3)C2
InChIKey: MIOXXUYRBIVCQF-YRUNXVSYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 557.67, ALogP 3.56, HBA 5, HBD 5, PSA 139.87, QED 0.26
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)Nc3ccccc3[N+](=O)[O-])cc1)c1nnc(C)n1-2
InChIKey: WMWLMKHMTNFJFT-VWLOTQADSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 640.13, ALogP 6.99, HBA 9, HBD 2, PSA 144.41, QED 0.15
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN2C1=O
InChIKey: LNVJOUMPGCMIDQ-CUFGKRLASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1210.41
Compound (SMILES): CCN(CC)CCCCNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YVLOMOSHXWTJSE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 384.4, ALogP 3.61, HBA 5, HBD 1, PSA 71.26, QED 0.67
Compound (SMILES): O=c1cc(O)cc(-c2ccc(Oc3ccccc3)nc2)[nH]1
InChIKey: IDKUBICTJRDGIK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 280.28, ALogP 2.93, HBA 4, HBD 2, PSA 75.21, QED 0.77
Compound (SMILES): CC(O)CN1CCC(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GXRGIPXWUAHXNG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 421.55, ALogP 4.29, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[C@@H]1CN(C)CC[C@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-LEVQAPRMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using AMMC as substrate incubated for 40 mins in presence of NADPH by UPLC-MS analysis
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: XIRRPECSQGRIPQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 2268 nM (pChEMBL 5.639999866485596)
Descriptors: MW 502.55, ALogP 5.88, HBA 6, HBD 2, PSA 102.44, QED 0.28
Compound (SMILES): O=C(NOCCN1CCCCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YZRZYFOOSSKPAR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 384.36, ALogP 2.9, HBA 6, HBD 1, PSA 80.49, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2cc(F)ccc2F)n1
InChIKey: LZFGLNXIDZGIEG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCCC[C@H]1CN
InChIKey: JDGZRTHGAFEKRT-PPTMTGTBSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 670.86, ALogP 4.03, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CC(=O)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: ZLOQMNNGNPKUTE-NSISKUIASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.96, ALogP 4.02, HBA 6, HBD 1, PSA 81.93, QED 0.65
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCN(C)CC1)CCCCCOc1ccccc1CN3
InChIKey: AWLUUDKTCDEPGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25NCK using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 477.66, ALogP 4.57, HBA 8, HBD 1, PSA 70.82, QED 0.59
Compound (SMILES): COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)ncn3c2)c1F
InChIKey: JVXMCRWYDRLMDG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 5 mins in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516.92, ALogP 4.53, HBA 7, HBD 2, PSA 114.27, QED 0.34
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCNC(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)cc2)C(C)(C)C)cc1
InChIKey: LIVGQRVCIOFWER-LLIFGLRNSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Displacement of 22-NBD-Chol from aster A (unknown origin) by fluorescence polarization method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 985.29, ALogP 7.78, HBA 12, HBD 5, PSA 212.26, QED 0.06
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RXARLLSSYFUSRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 251.71, ALogP 1.98, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=O
InChIKey: ZCSQOBTZHYEUSW-NAJFOXDESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 647.82, ALogP 4.83, HBA 6, HBD 4, PSA 159.54, QED 0.12
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](C#N)CC(=O)N(C)[C@@]3(C)CC[C@H]21
InChIKey: YYAGKNWQDBBKEM-HSPBWYDRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 449.64, ALogP 4.76, HBA 4, HBD 0, PSA 56.57, QED 0.61
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(C(C)(C)C)cc4)CCCCC3)c2c1
InChIKey: FWJOMZUSCJBHRU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.65, ALogP 5.66, HBA 3, HBD 4, PSA 95.25, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: FBTKKBCORZJIFB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 518.52, ALogP 5.79, HBA 6, HBD 2, PSA 102.44, QED 0.26
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)Cc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IFUSMVHVOXXITJ-AMNGUUIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 325.9 nM (pChEMBL 6.489999771118164)
Descriptors: MW 590.76, ALogP 6.27, HBA 5, HBD 1, PSA 60.03, QED 0.34
Compound (SMILES): O=C1O[C@H](Cn2ccnn2)CN1c1ccc(N2CCOCC2)c(F)c1
InChIKey: RJOWXICICPFHLU-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by ELISA
Measurement: IC50 = 15450 nM (pChEMBL 4.809999942779541)
Descriptors: MW 347.35, ALogP 1.28, HBA 7, HBD 0, PSA 72.72, QED 0.83
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIKey: NVCLAGLKLLAPTO-DSITVLBTSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 505.56, ALogP 5.58, HBA 4, HBD 2, PSA 74.15, QED 0.39