lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4cnc(Cl)cc4Cl)C(=C)[C@@H]3C[C@H]12
InChIKey: QDZRULTZUAEJNG-YGJLDZOPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition and measured after 30 to 60 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.31, ALogP 4.78, HBA 5, HBD 0, PSA 65.49, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)ccc1N1CCC(N(C)C)CC1
InChIKey: SOBTYTLFUFDEOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR C797S/T790M/L858R mutant (unknown origin)
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 556.14, ALogP 5.36, HBA 8, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc([N+](=O)[O-])c1
InChIKey: CYTDYHLGVZPCTI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.33, ALogP 2, HBA 7, HBD 0, PSA 89.46, QED 0.54
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: AJQGJOSWZUAVFV-DLBZAZTESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.53, ALogP 1.28, HBA 8, HBD 2, PSA 120.3, QED 0.42
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: FHNPGKFSVMZHGK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 457.59, ALogP 5.95, HBA 3, HBD 1, PSA 31.5, QED 0.35
Compound (SMILES): COc1cccc(COc2cnc(-n3cc(C(=O)O)cn3)nc2)c1
InChIKey: STOWMPUHSCFOSF-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of demethylation of 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGT GCAGGCATGGGG(6mA)TCTTGTCTACT-3'/5'-AGTAGACACATGCCTGCACGAAGTT-3' as substrate incubated for 3 hrs by electrophoretic analysis
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 326.31, ALogP 1.95, HBA 7, HBD 1, PSA 99.36, QED 0.74
Compound (SMILES): Fc1ccc(OCC(F)F)c(CNc2ccc3[nH]nc(-c4cnoc4)c3c2)c1
InChIKey: XDPZIMBOLIRSMT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 388.35, ALogP 4.61, HBA 5, HBD 2, PSA 75.97, QED 0.48
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)o1
InChIKey: URAUBDCJGRESTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): FC(F)(F)[C@H]1CC[C@H](c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: NMSIXQATFTUNGS-MQMHXKEQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential incubated for 7 to 10 mins by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.85, ALogP 4.6, HBA 5, HBD 0, PSA 49.17, QED 0.67
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: SWMJVWOITKPBIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 411.38, ALogP 5.91, HBA 5, HBD 1, PSA 60.18, QED 0.43
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: VTZLXMQBXAOBJF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 403.46, ALogP 5.04, HBA 3, HBD 1, PSA 58.22, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: UEQLNMFCUDTABD-GMJGJGMMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 60 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 856.87, ALogP -2.49, HBA 12, HBD 11, PSA 359.21, QED 0.05
Compound (SMILES): CCN(CC)Cc1ccc(Cn2c3c(c4ccccc42)CN(C(=O)NCc2ccc(C(=O)NO)cc2)CC3)cc1
InChIKey: HTZVXBNETZUEFO-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged recombinant human HDAC10 (2 to 631 residues) expressed in baculovirus infected Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 539.68, ALogP 4.92, HBA 5, HBD 3, PSA 89.84, QED 0.21
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCc2cccc(C(=O)NO)c2)cc1
InChIKey: NAUHIBGKLGCRKN-YVLHZVERSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 408.41, ALogP 0.66, HBA 5, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1C3=CCC(=O)N(C)[C@@]3(C)CC[C@H]21
InChIKey: WTEZRLDLGQMXRU-CKLLNBRHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 422.61, ALogP 4.93, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CC3)nn12)c1ccc2ccccc2c1
InChIKey: TUOBKNKUSLWHLI-MRXNPFEDSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1 receptor expressed in 1321N1 cells incubated for 30 mins in presence of ATP by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 456.55, ALogP 3.53, HBA 7, HBD 2, PSA 104.68, QED 0.48
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cc[nH]n3)cc1-2)C(N)=O
InChIKey: BYEHTAOEESBHDK-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.36, ALogP 2.89, HBA 4, HBD 2, PSA 90.23, QED 0.77
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-RUCARUNLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human Vasopressin V2 receptor assessed as dissociation constant by Cheng-Prusoff equation analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: BRIROWJQDBMDJG-YBEGLDIGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 394.39, ALogP 0.99, HBA 5, HBD 4, PSA 127.84, QED 0.35
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccncc2c1
InChIKey: KSRPGIYEJZLMKH-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(NCc4ccc(F)cc4)nc(=O)c3C2)c1
InChIKey: BQHRFHUEHRHTBI-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Binding affinity to human Casein lysing protease P (HsClpP) assessed as change in melting temperature measured after 2 hrs differential scanning fluorimetry (DSF) assay
Measurement: EC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 389.43, ALogP 2.95, HBA 5, HBD 2, PSA 84.81, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCC(=O)N2C
InChIKey: VKTXFLFYHWBKAU-SCOHQHNHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 424.63, ALogP 5.01, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CCCN(CCC)c1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: GQUHRRHWUDHXPV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 3.65, HBA 5, HBD 0, PSA 46.32, QED 0.67
Compound (SMILES): O=C1NCCc2ccc(cc2)Nc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: SHTJRWVZYZGWEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.4, ALogP 3.13, HBA 6, HBD 4, PSA 107.62, QED 0.38
Compound (SMILES): Cl.O=C(O)CCc1cn([C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)nn1
InChIKey: SGIHPJQTUUMHGF-AEXHUXLESA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-KA from rat GluK2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.28, ALogP -1.02, HBA 7, HBD 4, PSA 154.64, QED 0.49
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)c1Cl
InChIKey: QQPVAVCRPBYZDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.31, ALogP 2.34, HBA 7, HBD 0, PSA 85.39, QED 0.66
Compound (SMILES): COc1cc(/C=C2/C(=O)NCC(=O)N2C)ccc1/C=C/C(=O)NO
InChIKey: REOGGGRQBBOXAW-DFTQQVSXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 52.71 nM (pChEMBL 7.28000020980835)
Descriptors: MW 331.33, ALogP 0.14, HBA 5, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: MDTCYBQIMFNIKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 395.38, ALogP 6.03, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): CC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccncc4CO)c3)C3CC3)nc2C(N)=O)c1
InChIKey: YOKGFEAEVZNOAR-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.52, ALogP 2.81, HBA 9, HBD 3, PSA 143.02, QED 0.34
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: RSOUMUSKPLQSCG-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Reversible inhibition of human full length CDK7 (1 to 346 residues)/N-terminal GST-fused Cyclin H (1 to 323 residues)/MAT1 (1 to 309 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.37, ALogP 1.12, HBA 6, HBD 3, PSA 105.09, QED 0.7
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIKey: BZXHYPDAQAEAKY-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1415 nM (pChEMBL 5.849999904632568)
Descriptors: MW 420.52, ALogP 5.43, HBA 5, HBD 1, PSA 54.19, QED 0.42
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCCCC5)nc4)cnc23)ccn1
InChIKey: QDAWDOGEVCHNKR-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.43, ALogP 4.94, HBA 5, HBD 0, PSA 55.05, QED 0.52
Compound (SMILES): O=C(CCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1)NO
InChIKey: JJPLMVWWUHMNNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.43, ALogP 2.9, HBA 3, HBD 3, PSA 85.43, QED 0.41
Compound (SMILES): Cc1nc2ncnn2c(NCCCCC(=O)O)c1Cc1cccc(N)c1
InChIKey: HLEQXWRJGLVUQM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.41, ALogP 2.27, HBA 7, HBD 3, PSA 118.43, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCc4c[nH]c5ccc(Cl)cc45)CC3)cccc21
InChIKey: NKMXCQWRLJQJHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 519.07, ALogP 5.38, HBA 5, HBD 1, PSA 61.34, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cccc12
InChIKey: OADSPXVLXSDLFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 515.65, ALogP 6.43, HBA 3, HBD 2, PSA 68.96, QED 0.26
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4ccc(C)cc4)cn5C)cc3F)c2cc1OC
InChIKey: UTVRIBMVWAZOJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 563.59, ALogP 6.54, HBA 9, HBD 1, PSA 100.39, QED 0.23
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(O)cc3)cc12
InChIKey: RAXUDCKOUJVPHI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.41, ALogP 3.19, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: BJYJIQVRLCSXES-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 450.59, ALogP 5.29, HBA 4, HBD 1, PSA 55.29, QED 0.42
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(C(O)Cc4ccc(C)cc4)CC3)c2n1
InChIKey: CYZXIGIUUJGEAZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pBR322 DNA as substrate incubated at 37 degreeC for 30 to 45 mins followed by incubation at 75 degreeC for 10 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 12370 nM (pChEMBL 4.909999847412109)
Descriptors: MW 423.53, ALogP 3.94, HBA 5, HBD 1, PSA 58.48, QED 0.62
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(OCC(=O)NO)cc1
InChIKey: AWSFNXSYJGEGNQ-WDZFZDKYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 342.76 nM (pChEMBL 6.460000038146973)
Descriptors: MW 305.29, ALogP -0.5, HBA 5, HBD 3, PSA 107.97, QED 0.39
Compound (SMILES): COc1cccc(COc2ccc(C(C)=O)c(OCc3cn(CCc4c[nH]c5ccccc45)nn3)c2)c1
InChIKey: VCOXRAGDBOVKDV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.57, ALogP 5.37, HBA 7, HBD 1, PSA 91.26, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIKey: NXOMDCVBOUVYFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 518.61, ALogP 2.54, HBA 6, HBD 2, PSA 144.07, QED 0.4
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccc(F)cc1
InChIKey: PORCJONFOOECRV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Enzymatic Activity Assay: Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (5 mU to 10 mU) was incubated with 25 mM Tris (pH 7.5), 0.02 mM EGTA, 0.66 mg/ml of myelin basic protein, 10 mM magnesium acetate, and [33P-ATP] (specific activity of about 500 CPM/pmol, concentration as required). The reaction was initiated by addition of Mg-ATP mix. After incubation for 40 min at room temperature, the reaction was stopped by addition of 5 μl of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 7.83 nM (pChEMBL 8.109999656677246)
Descriptors: MW 524.6, ALogP 4.15, HBA 9, HBD 3, PSA 121.51, QED 0.25
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c(F)cc1F
InChIKey: WCTZZCYHCHVQHR-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of full length GAK (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447.47, ALogP 3.27, HBA 7, HBD 3, PSA 105.24, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4ccccc4[nH]3)C[C@@H]21
InChIKey: XUHFZJPQDLAZMY-UKSSEWCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.51, ALogP 1.47, HBA 4, HBD 3, PSA 111.37, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(CN)c1
InChIKey: VQACLGRNYYIMFE-YTTGMZPUSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 610.91, ALogP 8.17, HBA 5, HBD 4, PSA 105.48, QED 0.07
Compound (SMILES): COC(=O)O[C@@H]1C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@]1(C)OC
InChIKey: AAUDQADXJWOMJL-UWVAXJGDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.39, ALogP 2.34, HBA 9, HBD 1, PSA 117.59, QED 0.74
Compound (SMILES): FC(F)(F)Oc1cc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)ccn1
InChIKey: GCVBJPJNWNDMLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 86600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5coc6ccccc56)coc4c3)cc2)CC1
InChIKey: IIEKSAPAOYUYQM-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 409.49, ALogP 5.66, HBA 5, HBD 0, PSA 45.65, QED 0.38
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccs1
InChIKey: URCBDSWAOOULBM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO B expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.52, ALogP 4.56, HBA 6, HBD 1, PSA 62.91, QED 0.42
Compound (SMILES): FC(F)(F)Oc1ccnc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: YNSRSRMRZAVJDC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): Cl.O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1ccnn1
InChIKey: QCVWMQGZWWRXEL-HPNTXQQZSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]-KA from rat GluK2
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 240.22, ALogP -1.03, HBA 6, HBD 3, PSA 117.34, QED 0.62
Compound (SMILES): Cc1ccc(C[C@@H](CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: MHGGQRXBUPJKFQ-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.51, ALogP 4.36, HBA 4, HBD 2, PSA 53.94, QED 0.51
Compound (SMILES): Cl.O=C(c1ccoc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: VRMYGKHKNQQYJS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from DOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 1719 nM (pChEMBL 5.760000228881836)
Descriptors: MW 374.48, ALogP 4.63, HBA 3, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): CS(=O)(=O)NCCCS(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: BVXBWOWAWBWCLT-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 395.47, ALogP 0.8, HBA 8, HBD 2, PSA 141.91, QED 0.63
Compound (SMILES): C[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CC[C@H]3O)C[C@@H](N)[C@@H]1O
InChIKey: PTORCEYGCGXHDH-OVMXCRKPSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 513.52, ALogP 2.94, HBA 7, HBD 4, PSA 124.6, QED 0.42
Compound (SMILES): Fc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: IOBVQZYGIUDBGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 345.38, ALogP 5.15, HBA 4, HBD 1, PSA 50.95, QED 0.54
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2cccnc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: KJOVBBYFILFNCE-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454.99, ALogP 3.08, HBA 9, HBD 3, PSA 132.86, QED 0.55
Compound (SMILES): O=C(O)[C@H](Cn1c2ccc(Cl)cc2c2cc(Cl)cc(Cl)c21)N1C(=O)c2ccccc2C1=O
InChIKey: YEBBNJGBFNBLTF-IBGZPJMESA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) using semi-methylated DNA substrate preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta scintillation counting assay
Measurement: IC50 = 39967 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.73, ALogP 5.5, HBA 4, HBD 1, PSA 79.61, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cccc21
InChIKey: JJUYPUPBWHCOQR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 516.64, ALogP 5.25, HBA 5, HBD 1, PSA 61.34, QED 0.32
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)Nc2cccc(C(=O)NO)c2)cc1
InChIKey: CHWLAQXSGWERMB-WQRHYEAKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 123.24 nM (pChEMBL 6.909999847412109)
Descriptors: MW 418.41, ALogP 0.99, HBA 5, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1CCc1ccccc1
InChIKey: PGRBQTFBADUOBG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.36, ALogP 2.28, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by NanoBRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(C(F)(F)F)c1)NC2(C)C
InChIKey: PAVKAJAAOAJKKE-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): O=c1[nH]c2c(N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cccc2n1Cc1ccccc1
InChIKey: ABFTVVFKDZJZBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.59, ALogP 4.75, HBA 4, HBD 2, PSA 60.06, QED 0.35
Compound (SMILES): CCN(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cc3)c2=O)cc1F)c1cccn2nccc12
InChIKey: SSNHETNTQAPUFV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 504.47, ALogP 4.71, HBA 7, HBD 1, PSA 84.53, QED 0.36
Compound (SMILES): c1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)nc1
InChIKey: RZDNWNGPFASDIA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCC(c4cccc5c(S(=O)(=O)c6ccccc6)c[nH]c45)CC3)c2c1
InChIKey: REVKESRNKXNYIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human SERT extracted from HEK293 cell membrane assessed as inhibition of 5-HT reuptake incubated for 5 mins by fluorescent based microbeta2 scintillation counter analysis
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 536.7, ALogP 6.56, HBA 4, HBD 2, PSA 92.75, QED 0.22
Compound (SMILES): C=C1C(=O)N(C)[C@H](C)[C@H](O)N1C(=O)/C=C/C=C\[C@@H](CO)[C@H](O)[C@H](C)CCC
InChIKey: VJAWZUKMVFTWJE-RMKQBHKMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.49, ALogP 1.03, HBA 5, HBD 3, PSA 101.31, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(Cc2c(C)nc3ncnn3c2N(C)C)cc1
InChIKey: NBFVQTNYPJCOHO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.39, ALogP 2.05, HBA 6, HBD 1, PSA 75.42, QED 0.79
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(C(F)F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3nccn4nccc34)C2)n1
InChIKey: NPDHLAGPIBSFMY-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 644.59, ALogP 4.96, HBA 11, HBD 1, PSA 128.13, QED 0.23
Compound (SMILES): CCn1cc(-c2ccc(C)c(C)c2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: MBDXRRFVBRTNPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 618.71, ALogP 8.07, HBA 8, HBD 2, PSA 98.5, QED 0.17
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)C5CC5)nc4c3)cc12)c1cccc(F)c1
InChIKey: MMHXIUIFLQILFX-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.55, ALogP 4.87, HBA 6, HBD 2, PSA 93.32, QED 0.35
Compound (SMILES): CCOc1cc(/C=C2/C(=O)NCC(=O)N2C)ccc1/C=C/C(=O)NO
InChIKey: LRBLAZMIPWGTAW-ZLXMBHDQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 345.36, ALogP 0.53, HBA 5, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): Cc1c(Cl)cnc2sc3c(NC4CC4)ncnc3c12
InChIKey: IFWBEKWPDFITTI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.78, ALogP 3.78, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: OMWKLIAWIVALKF-VBKFSLOCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.45, ALogP 0.8, HBA 5, HBD 4, PSA 127.84, QED 0.21
Compound (SMILES): Cc1ccnc(N2CCC(N3C[C@H](C)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)c1
InChIKey: NDYZWSFYJLUMEN-AVRDEDQJSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human C-terminal His tagged AMCase expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N'-diacetylchitobioside hydrate as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 399.97, ALogP 4.34, HBA 4, HBD 0, PSA 28.6, QED 0.76
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Br)c(O)c(C)c3O[C@@H]21
InChIKey: ZLNCORCZBGWMCU-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 427.25, ALogP 2.31, HBA 7, HBD 2, PSA 102.29, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: RIVWUGLXBPHZGR-SJARJILFSA-O
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 753.07, ALogP 10.07, HBA 4, HBD 4, PSA 73.39, QED 0.03
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(Cl)c1
InChIKey: XHYVLQLZUYSRKD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.78, ALogP 2.74, HBA 5, HBD 0, PSA 46.32, QED 0.75
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCOCC2)CC1
InChIKey: JOTIXMXMSOCSOD-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 1675 nM (pChEMBL 5.78000020980835)
Descriptors: MW 347.46, ALogP 2.04, HBA 4, HBD 2, PSA 91.22, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: WCBPDLACJMYLTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 524.02, ALogP 2.88, HBA 6, HBD 3, PSA 146.87, QED 0.37
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC[N+](CC)(CC)CC.[Br-]
InChIKey: OQSYZPSFWXFYHK-XLQCLRHOSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 662.06, ALogP 8.84, HBA 4, HBD 3, PSA 79.46, QED 0.05
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(-c5cccc(S(C)(=O)=O)c5)coc4c3)cc2)CC1
InChIKey: TVBMZULNXYBJLL-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.56, ALogP 4.32, HBA 6, HBD 0, PSA 66.65, QED 0.46
Compound (SMILES): CC(c1ccccc1)c1coc2cc(-c3ccc(N4CCN(C)CC4)cc3)cnc12
InChIKey: BAFVWPJWJOEATK-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.52, ALogP 5.4, HBA 4, HBD 0, PSA 32.51, QED 0.46
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccc([N+](=O)[O-])cc1
InChIKey: QRMHVLWWBVFZGA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.33, ALogP 2, HBA 7, HBD 0, PSA 89.46, QED 0.54
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1ncc[nH]1
InChIKey: MPSZWZSOPBDXOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO B expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.45, ALogP 3.22, HBA 6, HBD 2, PSA 91.59, QED 0.44
Compound (SMILES): Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ncccc3[C@H]4N)cn2)c1Cl
InChIKey: GKGIGIUNYOFYHZ-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 439.98, ALogP 3.5, HBA 8, HBD 2, PSA 106.84, QED 0.64
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCOCC1
InChIKey: CFMYKRWFDVCYRR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 2.9, HBA 9, HBD 1, PSA 95.77, QED 0.56
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4[nH]c(=O)n5Cc4ccccc4)CC3)c2c1
InChIKey: QBMOFVMIJKFHPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells measured for 30 mins by electrophysiological automated patch clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.61, ALogP 4.49, HBA 5, HBD 2, PSA 83.85, QED 0.35
Compound (SMILES): Cc1nc2ncnn2c(N(C)Cc2ccccc2)c1Cc1cccc(N)c1
InChIKey: MQGPDBVBZXRMRW-UHFFFAOYSA-N
Target: Glycerophosphocholine cholinephosphodiesterase ENPP6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6UWR7
Assay: Inhibition of ENPP6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.45, ALogP 3.24, HBA 6, HBD 1, PSA 72.34, QED 0.55
Compound (SMILES): Fc1ccc(OCC(F)F)c(CNc2ccc3[nH]nc(-n4ccnn4)c3c2)c1
InChIKey: CGCAUJNXCRBIGQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.35, ALogP 3.54, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CN4CCOCC4)cc(=O)oc3c2)cc1
InChIKey: DTIZVTGOGWVWFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 273.3 nM (pChEMBL 6.559999942779541)
Descriptors: MW 430.48, ALogP 1.85, HBA 7, HBD 1, PSA 112.07, QED 0.59
Compound (SMILES): CN1CCN(C(c2ccc(C#N)cc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: IIZQTEZRZWMQSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in T-REx-293 cells incubated for 2 to 6 hrs by fluorescence polarization assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 373.46, ALogP 1.93, HBA 7, HBD 0, PSA 73.87, QED 0.68
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1cccc(F)c1
InChIKey: UEVXURQPTLAWMO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at human CXCR4 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.5, ALogP 4.81, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): Cc1nc2sc3c(NC4CC(F)(F)C4)nncc3c2c(C)c1Cl.Cl
InChIKey: OMXLBQVIZVXLAS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 354.81, ALogP 4.72, HBA 5, HBD 1, PSA 50.7, QED 0.72
Compound (SMILES): C[C@H](c1cnn(C)c1)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: QRNMXYQPWPALPI-BFIDETRKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells assessed as decrease in Cbl-b auto-ubiquitination incubated for 60 mins in presence of Ub-FITC/ATP by TR-FRET assay
Measurement: IC50 = 118.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.54, ALogP 4.72, HBA 7, HBD 0, PSA 70.53, QED 0.4
Compound (SMILES): CNC(=O)c1ncn2c1CC[C@H](c1c(F)ccc(NS(=O)(=O)c3cc(F)cnc3OC)c1F)C2
InChIKey: CTXYAZOQOMRXDG-NSHDSACASA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Activation of PERK in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by tunicamycin addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.48, ALogP 2.59, HBA 7, HBD 2, PSA 115.21, QED 0.54
Compound (SMILES): COc1cc(S(=O)(=O)CF)c(OC)cc1CCN.Cl
InChIKey: PRLTXVZXAQTGGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 277.32, ALogP 0.91, HBA 5, HBD 1, PSA 78.62, QED 0.84