lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(C)c(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)cn2)cn1
InChIKey: GSFDDCALWNLJHB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.5, ALogP 3, HBA 10, HBD 1, PSA 108.98, QED 0.5
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(NC(=O)N[C@H](C)CO)CC[C@]3(C)CC[C@]12C
InChIKey: JQCPTYDHGVNAME-COYRJQOQSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 522.73, ALogP 6.05, HBA 4, HBD 4, PSA 98.66, QED 0.36
Compound (SMILES): CCOc1cc(CN2CCC(O)(C(=O)Nc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: IZLMCFBRUCRRGR-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human 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 = 22880 nM (pChEMBL 4.639999866485596)
Descriptors: MW 536.6, ALogP 4.95, HBA 6, HBD 3, PSA 108.33, QED 0.34
Compound (SMILES): COc1ccc(Nc2ncnc3c2ncn3Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: BDCBAWVFGNPIMF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in baculovirus infected Sf9 cells using RHKK(Ac)AMC as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 118.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 390.4, ALogP 2.75, HBA 8, HBD 3, PSA 114.19, QED 0.34
Compound (SMILES): O=C(COCC1CC1)NC12CC(NC(=O)COc3ccc(Cl)cc3)(C1)C2
InChIKey: MGUDEOXKLCEJNG-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 378.86, ALogP 2.05, HBA 4, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCC[C@@H](O)COc2ccccc2CN3)CCNCC1
InChIKey: ODTNVBQMSINVPK-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.63, ALogP 3.57, HBA 9, HBD 4, PSA 108.63, QED 0.42
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(CCCO)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: QPAJCWKXQKBAGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 569.11, ALogP 5.89, HBA 8, HBD 3, PSA 118.95, QED 0.17
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)c1)N(C)C
InChIKey: CFSVOXAPXLGZJI-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 385.33 nM (pChEMBL 6.409999847412109)
Descriptors: MW 446.6, ALogP 5.33, HBA 5, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c(F)c2)C1)NO
InChIKey: SGYSSGHAZBAHCX-AWEZNQCLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 591.54, ALogP 2.78, HBA 7, HBD 5, PSA 166.17, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc2nc(N(Cc3ccc(C(=O)O)cc3)C(=O)c3[nH]c(C)c(Cl)c3Cl)sc2c1
InChIKey: SHSYCSFBXPVWOU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 517.39, ALogP 5.74, HBA 5, HBD 3, PSA 115.39, QED 0.3
Compound (SMILES): Fc1cc(Cl)ccc1COc1cccc(C2CCN(Cc3nc4cc(-c5nnc(C(F)(F)F)[nH]5)ccc4n3C[C@@H]3CCO3)CC2)n1
InChIKey: DLMHKAJVSLQYJG-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 656.08, ALogP 6.78, HBA 8, HBD 1, PSA 93.98, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KOFYJSNVWOPKLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 572.58, ALogP 3.25, HBA 6, HBD 2, PSA 144.07, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: ACZPJXFACLGNKI-WFSACEHWSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 2661.03
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 720.83, ALogP -1.45, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): O=C(Nc1cccc(-c2cccc(Cl)c2F)c1Cl)c1ccc2c(n1)CCN(CCO)C2
InChIKey: XDEMMKDCIKZVGK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 24.17 nM (pChEMBL 7.619999885559082)
Descriptors: MW 460.34, ALogP 4.8, HBA 4, HBD 2, PSA 65.46, QED 0.57
Compound (SMILES): O=C1NCCc2ccc(cc2)Nc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: BOLOJKBDIBQVEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Binding affinity to N-terminal full length human MST1 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 11820 nM (pChEMBL 4.929999828338623)
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: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Positive allosteric modulation of EAAT1 (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 = 2.24 nM (pChEMBL 8.649999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
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: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 765.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.41, ALogP 2.2, HBA 7, HBD 1, PSA 125.9, QED 0.49
Compound (SMILES): CO[C@H]1CC[C@H](c2nc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)c(F)cnc3[nH]2)CC1
InChIKey: KOHZWUDJHXSKKD-WKILWMFISA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells assessed as luciferase activity by Bright-Glo luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 535.54, ALogP 5.27, HBA 6, HBD 2, PSA 106.36, QED 0.34
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Oc4ccccc4)cc13)CCCCC2
InChIKey: NIEJPWHTHRTVKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
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 N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells assessed as dissociation constant measured after 60 secs by SPR analysis
Measurement: Kd = 1 nM (pChEMBL 9)
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, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from N-terminal 6His-tagged full length FABP4 (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 = 202 nM (pChEMBL 6.699999809265137)
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: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 373.42, ALogP 3.47, HBA 5, HBD 2, PSA 95, QED 0.57
Compound (SMILES): COc1ccccc1C1OCCN(C(=O)C(=O)O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: WKSDZUNGTJTWHV-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 503, ALogP 4.15, HBA 5, HBD 1, PSA 96.38, QED 0.63
Compound (SMILES): COc1ccc2c(c1)O/C(=C/c1cc(O)cc(O)c1)C2=O
InChIKey: MDXVCUBLSHDMMN-GIDUJCDVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) assessed as reduction in PGE2 production
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.83
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), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human 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 = 136 nM (pChEMBL 6.869999885559082)
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: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human 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 = 1009 nM (pChEMBL 6)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 183.8 nM (pChEMBL 6.739999771118164)
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), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using arachidonic acid as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 15 mins by mass spectrometry analysis
Measurement: IC50 = 25.07 nM (pChEMBL 7.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 4909 nM (pChEMBL 5.309999942779541)
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: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Positive allosteric modulation of EAAT1 (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 = 0.02 nM (pChEMBL 10.699999809265137)
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 = 8.9 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: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 4.12, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): Cc1nc2sc3c(=O)[nH]c(C(F)(F)F)nc3c2c(C)c1Br
InChIKey: FNMUQQMYCQQIMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by discoverX kinome scan assay
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.17, ALogP 3.93, HBA 4, HBD 1, PSA 58.64, QED 0.65
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: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 648.74, ALogP 7.7, HBA 9, HBD 2, PSA 107.73, QED 0.15
Compound (SMILES): O=C1[C@H](c2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: AJFFVHKKYLEIPM-CLJLJLNGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 2641 nM (pChEMBL 5.579999923706055)
Descriptors: MW 513.53, ALogP 4.1, HBA 7, HBD 0, PSA 89.79, QED 0.38
Compound (SMILES): Cc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: NXHOPKSWDPVXCP-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 256.26, ALogP 1.3, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CCc1ccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)cc1
InChIKey: UGNYULCHIATLLR-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 35380 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.65, ALogP 7.46, HBA 5, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C)oc2ncnc(Oc3ccc(NC(=O)Nc4ccc(C)c(Cl)c4)cc3)c12
InChIKey: CAYMOVBTONMWTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged recombinant human VEGFR2 (805 to 1356 residues) extracted from Sf9 cells using Poly (Glu, Tyr) sodium salt as substrate by Kinase-Glo Plus Luminescence kinase assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 480.91, ALogP 6.11, HBA 7, HBD 2, PSA 115.58, QED 0.32
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2cc(-c3ccc(O)cc3)ccn2)CC1
InChIKey: OUQWYRUAJNJERF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 426.48, ALogP 3.26, HBA 5, HBD 2, PSA 89.53, QED 0.52
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
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), Haemophilus influenzae (strain 86-028NP)
UniProt: Q4QKG6
Assay: Inhibition of Haemophilus influenzae recombinant DXPS
Measurement: IC50 = 1000 nM (pChEMBL 6)
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-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.54, ALogP 3.28, HBA 7, HBD 0, PSA 59.19, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc2c(c1)s/c(=N\C(=O)c1[nH]c(C)c(Cl)c1Cl)n2Cc1ccccc1
InChIKey: XSWXIGHAUWHCOV-QYQHSDTDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 473.39, ALogP 5.39, HBA 4, HBD 2, PSA 79.25, QED 0.42
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: OBIUJPOLIUVVSH-HXUWFJFHSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.43, ALogP 3.74, HBA 3, HBD 3, PSA 83.8, QED 0.51
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.62, ALogP 5.14, HBA 4, HBD 3, PSA 72.8, QED 0.36
Compound (SMILES): CCNC1CCN(c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cc(C)on4)c3)cc(C(F)(F)F)c2)C1
InChIKey: AMXDBACWHXBLGJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.54, ALogP 5, HBA 6, HBD 3, PSA 99.5, QED 0.41
Compound (SMILES): O=c1nc(NCc2ccc3c(c2)OCO3)[nH]c2c1CN(Cc1cc(F)cc(F)c1)CC2
InChIKey: IRQDOPTVAUSKFD-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.42, ALogP 2.95, HBA 6, HBD 2, PSA 79.48, QED 0.65
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 HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 271.36, ALogP 3.21, HBA 2, HBD 2, PSA 53.09, QED 0.85
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: YFAINHJTSDSLFB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 9.39 nM (pChEMBL 8.029999732971191)
Descriptors: MW 354.43, ALogP 3.64, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): COc1cccc(C)c1NC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1C
InChIKey: PVBMEWBZTJZWSR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 405.88, ALogP 5.56, HBA 5, HBD 2, PSA 63.25, QED 0.58
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c(N)n1
InChIKey: PEZCOACYOLSDMM-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 49700 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.3, ALogP 3.52, HBA 8, HBD 3, PSA 156.21, QED 0.37
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cc(O)ccc2O)nc1N
InChIKey: FZHOAAJNKXNPJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by discoverX kinome scan assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 337.77, ALogP 3.93, HBA 5, HBD 3, PSA 103.16, QED 0.61
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)NC(C)c3cccnc3)cn4C)ccn2n1
InChIKey: KETSBXFPWUCVED-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 481.56, ALogP 4.37, HBA 7, HBD 2, PSA 106.21, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1
InChIKey: MXMQHLCVZGFLJN-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.31, ALogP 2.62, HBA 3, HBD 2, PSA 89.27, QED 0.6
Compound (SMILES): O=C(NCc1ccc(CO)cc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1
InChIKey: JMOBDJBSDBHYSB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Activation of N-terminal 6His-tagged mouse NAMPT measured for 20 mins by fluorescence based spectrometer analysis
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 431.51, ALogP 2.05, HBA 5, HBD 3, PSA 107.97, QED 0.65
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCc3cccc(Cl)c3)ccc(O)c2N1
InChIKey: FOOQYMGIHJWCEB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.02692 nM (pChEMBL 10.569999694824219)
Descriptors: MW 362.81, ALogP 2.24, HBA 5, HBD 4, PSA 90.82, QED 0.47
Compound (SMILES): CC(C)c1ccc(Cl)c2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12
InChIKey: XEEKYKFKYQHQRS-ANMXJASRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 513.04, ALogP 3.25, HBA 4, HBD 3, PSA 111.37, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: HDJIYQABLDDLST-OQXIOANDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 602.52
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Agonist activity at rat mGlu1 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): Cc1onc(-c2ccccc2F)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: VSXAVRLDAAZIMX-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha in human 786-0 cells assessed as increase in VEGF secretion incubated for 20 hrs by ELISA
Measurement: EC50 = 10030 nM (pChEMBL 5)
Descriptors: MW 364.3, ALogP 5.06, HBA 3, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): CCOc1cc(Oc2cc(C)c(Cl)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H]([C@@H](C)OC)C(=O)N[C@H](Cc1ccncc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: CJZJRZKVPYXWPJ-ZGRVXRSESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 884.47, ALogP 6.49, HBA 10, HBD 4, PSA 175.44, QED 0.15
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 preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 441.57, ALogP 2.31, HBA 4, HBD 3, PSA 104.37, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC2(C#N)CC2)C(C)(C)C)cc1
InChIKey: MORRZWSYKJCXHP-ZFGGDYGUSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 537.69, ALogP 2.92, HBA 7, HBD 3, PSA 135.42, QED 0.47
Compound (SMILES): C=CCOc1ccc(CCN(CC=C)Cc2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIKey: JNOOQFNYHQNHIR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 6.07, HBA 4, HBD 0, PSA 30.93, QED 0.28
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9619 nM (pChEMBL 5.019999980926514)
Descriptors: MW 483.58, ALogP 3.22, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cccc2cc[nH]c12
InChIKey: WBFCAXZIXFFPTH-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 314.43, ALogP 5.51, HBA 1, HBD 1, PSA 19.03, QED 0.53
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)NCC(=O)N[C@@H](CC(C)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)c2)n[nH]c(=O)c1C
InChIKey: GYHWVERVJDDCAH-BWLMFSAKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 580.51
Compound (SMILES): CN1CCN(C(c2ccc(O)cc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: QZOQBYAUOMQFDN-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 378.48, ALogP 1.96, HBA 7, HBD 1, PSA 70.31, QED 0.71
Compound (SMILES): CC(C)S(=O)(=O)CCCCS(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: HEAIMHSGVKYZTG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
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-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.26
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CCN(C(=O)CO)CC2)C4)n1
InChIKey: HSJRUWRITZAEAM-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 433.34, ALogP 3.57, HBA 4, HBD 2, PSA 74.15, QED 0.65
Compound (SMILES): Cn1ncc(-c2nc(NC3CCC(N)CC3)ncc2F)c1CC1CC1
InChIKey: YSPIHUWHLMNFOV-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Binding affinity to CK1alpha (unknown origin) assessed as dissociation constant
Measurement: Kd = 9.8 nM (pChEMBL 8.010000228881836)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1308 nM (pChEMBL 5.880000114440918)
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 = 5.012 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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 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): Oc1ccccc1Nc1nc(-c2cnc3ccccn23)cs1
InChIKey: ITIZWMSROUGUAG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 308.37, ALogP 3.91, HBA 6, HBD 2, PSA 62.45, QED 0.56
Compound (SMILES): Cc1cccc2c1ccc1cc(C(C)C)c3c(c12)O[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](c1ccc(O)c(O)c1)O3
InChIKey: PSHRTNAETFCBOD-MXVXFNSUSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AhR receptor (unknown origin) expressed in mouse CBG2.8D cells assessed as inhibition of TCDD-induced receptor activation pretreated for 3 hrs followed by TCDD challenge and measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 578.62, ALogP 7.34, HBA 8, HBD 4, PSA 125.68, QED 0.07
Compound (SMILES): CCOC(=O)C(C)N1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: LAZXZBXNVWEYFX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 591.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 468.96, ALogP 5.43, HBA 5, HBD 0, PSA 51.66, QED 0.43
Compound (SMILES): Cc1cccc(-n2nccn2)c1C(=O)N1CCOC[C@H]1Cc1cccc(-n2nccn2)c1
InChIKey: NSXAXFNVPYUUSU-HXUWFJFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
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: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 580.24, ALogP 6.87, HBA 5, HBD 4, PSA 118.27, QED 0.21
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4cccc(C#N)c4[nH]3)C[C@@H]21
InChIKey: XFPBDGWRYNWCMC-XEIWIBFFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.52, ALogP 1.35, HBA 5, HBD 3, PSA 135.16, QED 0.56
Compound (SMILES): CC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCOCC5)ncc4c3)n2)cc1
InChIKey: XOCCIJUVHIYNCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 443.51, ALogP 3.48, HBA 8, HBD 0, PSA 95.08, QED 0.61
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/C(=O)c4ccc(C(F)(F)F)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: BRQJYIIUXAYJTO-AACZKLNFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 474.48, ALogP 5.22, HBA 5, HBD 0, PSA 69.67, QED 0.26
Compound (SMILES): COCCOc1ccc2c(n1)CCN(Cc1ccc(COc3ccc(CCC(=O)O)cc3)cc1)C2
InChIKey: REOHOGRPNDMGGD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.57, ALogP 4.26, HBA 6, HBD 1, PSA 81.12, QED 0.39
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 wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 338.45, ALogP 3.61, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)cs1)C1CN(c2cccc(Cl)c2)N(c2cccc(Cl)c2)C1=O
InChIKey: BHVJLRMEKLNTLX-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 501.32, ALogP 5.49, HBA 5, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): O=C(O)CC(O)(CCc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)O
InChIKey: GRWFDAYSYISQAJ-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.33, ALogP 3.6, HBA 3, HBD 3, PSA 94.83, QED 0.68