lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(NC(C)C)n2)CC1
InChIKey: UFPBREQEYCTWAI-XYPYZODXSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 307.4, ALogP 1.77, HBA 6, HBD 3, PSA 102.16, QED 0.74
Compound (SMILES): COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c(OC)cc1O
InChIKey: FUUKOMYSRAQTQW-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 68.91 nM (pChEMBL 7.159999847412109)
Descriptors: MW 599.75, ALogP 3.36, HBA 8, HBD 4, PSA 151.42, QED 0.19
Compound (SMILES): C/C(=N/NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1
InChIKey: UNDBDRLDKBHMAK-ZDLGFXPLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 351.82, ALogP 2.14, HBA 4, HBD 2, PSA 101.62, QED 0.65
Compound (SMILES): Clc1cccc(-c2n[nH]cc2N2CCNCC2)c1
InChIKey: ZRPDKOIUHULZCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 262.74, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): COc1ccc(CN2CCC(c3oc4ccccc4c3C(=O)c3ccccc3)CC2)cc1OC
InChIKey: NPTSVXZSYDYQHR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChe using S-butyrylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.55, ALogP 6.06, HBA 5, HBD 0, PSA 51.91, QED 0.32
Compound (SMILES): COc1ccc(OC)c(-c2nc(C)c(S(=O)(=O)c3ccc(C(C)(C)C)cc3)n2C)c1
InChIKey: ITWHJOFOMZLYFK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.55, ALogP 4.54, HBA 6, HBD 0, PSA 70.42, QED 0.6
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LLDBCMFLQIOWQM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in IL-1beta stimulated human A549 cells microsomes assessed as reduction in PGE2 production preincubated for 15 mins followed by PGH2 addition and measured after 1 mins by EIA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.01, ALogP 6.34, HBA 4, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H]([C@@H](C)O)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: USZLPXJPIURJTG-MFNYXIFISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 599.95, ALogP 5.77, HBA 4, HBD 4, PSA 92.92, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(C4CC4)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: OMFQNPORJFLVAF-GZKVFJCDSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 563.71, ALogP 5.28, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)C4CCOCC4)C3)ncnc21
InChIKey: FQCPBYZODMZDKG-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.5, ALogP 2.02, HBA 9, HBD 0, PSA 108.15, QED 0.6
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccc(Cl)cc1
InChIKey: SUNQLMGVQUFWJM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.76, ALogP 3.61, HBA 5, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): CN(C)c1ccnc2c1ccn2C(=O)NS(=O)(=O)c1ccccc1
InChIKey: VQUVTKNUNIROJD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 344.4, ALogP 2.05, HBA 6, HBD 1, PSA 84.3, QED 0.79
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4cccc(O)c4)c4c(N)ncnc43)C2)CC1
InChIKey: HDWGWERBFXSKLX-CALCHBBNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 2.25, HBA 7, HBD 2, PSA 100.51, QED 0.69
Compound (SMILES): O=C(CCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: GGABAPWHMDCPPG-LFGLZHBQSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 965.16, ALogP 4.04, HBA 10, HBD 4, PSA 181.96, QED 0.16
Compound (SMILES): CNC(=O)c1nc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2C)cnc1N
InChIKey: WFLLOUGNTSBEON-GOSISDBHSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.41, ALogP 2.34, HBA 6, HBD 4, PSA 130.23, QED 0.49
Compound (SMILES): CC(C(=O)Nc1ccc(Cl)cc1)N1CCC2C(CCCN2C(=O)OC2CC2)C1
InChIKey: VIBMUELSYKYESW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 405.93, ALogP 3.75, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CC(C)C(Cc1ncc[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: NXTZDGMEDUTZQA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 375.45, ALogP 5.04, HBA 2, HBD 2, PSA 61.54, QED 0.51
Compound (SMILES): CN(C)CCCOc1ccc(/C=C/c2cc(=O)c(O)co2)cc1
InChIKey: FJNDFJVVXJIMAU-RMKNXTFCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.37, ALogP 2.85, HBA 5, HBD 1, PSA 62.91, QED 0.8
Compound (SMILES): O=CN1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1
InChIKey: JPGUEKOOSRXUSX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 503.52, ALogP 7.23, HBA 2, HBD 1, PSA 57.61, QED 0.29
Compound (SMILES): CC(=O)NCCC1CCc2ccc3nc(CO)oc3c21
InChIKey: YIMZWSKKOJHNCV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 274.32, ALogP 1.88, HBA 4, HBD 2, PSA 75.36, QED 0.89
Compound (SMILES): CCOC(=O)c1cnc(CCc2ccccc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: WHHZQMOJGPQGSK-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 9375.62 nM (pChEMBL 5.03000020980835)
Descriptors: MW 459.57, ALogP 2.18, HBA 7, HBD 4, PSA 125.47, QED 0.2
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CN(C(=O)CCC#N)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OVKUOSKLCGLQFP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 563.48, ALogP 3.73, HBA 6, HBD 2, PSA 127.57, QED 0.52
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCCOc2ccccc2-c2cnc1[nH]2
InChIKey: IJLNKULSDASGKT-LFQPHHBNSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 480.65, ALogP 5.19, HBA 5, HBD 2, PSA 87.32, QED 0.53
Compound (SMILES): Cc1c(CN2CC3(CCN(c4nccn5ccnc45)CC3)NC2=O)c(=O)oc2cc(OCC(C)c3ccccc3)ccc12
InChIKey: DXZIFYLQKRVPBF-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 578.67, ALogP 4.89, HBA 8, HBD 1, PSA 105.21, QED 0.27
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4ccccc4O)CC3)c(O)cc(O)c12
InChIKey: JHCVUGJIHPEYQR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.49, ALogP 3.6, HBA 8, HBD 4, PSA 117.61, QED 0.36
Compound (SMILES): O=C(CCn1c2ccccc2c2cnccc21)N1c2ccccc2Sc2ccccc21
InChIKey: FYRFGJSXHGSSRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 421.53, ALogP 6.41, HBA 4, HBD 0, PSA 38.13, QED 0.34
Compound (SMILES): Cl.Nc1c2c(nc3ccc(F)cc13)CCCC2
InChIKey: QBCQWDJADJKQSX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 216.26, ALogP 2.83, HBA 2, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc5ncccc5c4)n3c2)cc1)N1CCOCC1
InChIKey: PQAKQADTDVGYOC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 215.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 434.5, ALogP 4.69, HBA 5, HBD 0, PSA 59.73, QED 0.41
Compound (SMILES): O=C([O-])c1ccc2c(ccc3ccnc(Cl)c32)c1.[Na+]
InChIKey: ZGAMTELLVUVYFU-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 257.68, ALogP 3.74, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3cccnc3OC)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: YVAQLZOVQXLZTG-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 550.63, ALogP 5.01, HBA 8, HBD 2, PSA 127.81, QED 0.28
Compound (SMILES): CNC(=O)c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1
InChIKey: ULECQUNQVVBYOR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 413.87, ALogP 4.18, HBA 5, HBD 2, PSA 79.8, QED 0.39
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C(O)c1cccc(Cl)c1
InChIKey: RQYBHYVLXAGXKU-IQXGBBENSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 553.06, ALogP 2.58, HBA 10, HBD 4, PSA 164.73, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1cc2cc(O)c(O)cc2s1
InChIKey: YQWYZZLAJOUUEK-AWEZNQCLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.44, ALogP 3.56, HBA 5, HBD 3, PSA 89.87, QED 0.6
Compound (SMILES): O=c1ccc2ccc(OCCCCNCC3CC3c3cccc4ccccc34)cc2[nH]1
InChIKey: PPICFYYJZAROHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 412.53, ALogP 5.23, HBA 3, HBD 2, PSA 54.12, QED 0.37
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: NBMXFVMUJZRZSP-FKRLEHQTSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1128.31
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: WZXCBFSKSWUTOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 645.71, ALogP 4.39, HBA 10, HBD 1, PSA 114.59, QED 0.3
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)NCc2ccccc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: KMUPUZGUBANICT-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 436.51, ALogP 4.04, HBA 5, HBD 3, PSA 100.65, QED 0.47
Compound (SMILES): O=C(Oc1ccc(OCc2ccccc2)cc1)N(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LMMVXVMJWKBZQV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q9JM51
Assay: Inhibition of mPGES-1 in mouse RAW264.7 cells assessed as reduction in LPS-stimulated PGE2 production
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 508, ALogP 6.31, HBA 5, HBD 0, PSA 72.91, QED 0.28
Compound (SMILES): Clc1cc2[nH]nc(-c3cnn(-c4ccccc4)c3)c2cc1N[C@@H]1CCNC1
InChIKey: UMMMHBBIKWZESI-CQSZACIVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Displacement of K5 tracer from Axl (unknown origin) expressed in human HEK293 cells cotransfected with NanoLuc measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.87, ALogP 3.84, HBA 5, HBD 3, PSA 70.56, QED 0.5
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC[C@@H]7CCC[C@H](N(C)C)C(=O)N76)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
InChIKey: QDQIKOGMHYKXFS-WMUVQLMLSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A infected in HuH-7-Luc/Neo-ET cells assessed as reduction in viral replication measured by Luciferase reporter gene assay
Measurement: EC50 = 32.16 nM (pChEMBL 7.489999771118164)
Descriptors: MW 764.93, ALogP 5.68, HBA 9, HBD 3, PSA 158.01, QED 0.2
Compound (SMILES): COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CO3)c2n1
InChIKey: JHJANKDCEYKCQY-RGUAHJAXSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 484.48, ALogP 1.54, HBA 9, HBD 3, PSA 124.06, QED 0.46
Compound (SMILES): O/N=C(/Nc1cccc(Br)c1)c1ccc2oc3ccccc3c2c1
InChIKey: LKVDBKOTUPEUKQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 381.23, ALogP 5.6, HBA 3, HBD 2, PSA 57.76, QED 0.21
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(C#N)cc43)C[C@@H]21
InChIKey: YEQHIFFFTHFJOH-MZSWFSNMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.93, ALogP 4.97, HBA 4, HBD 1, PSA 70.71, QED 0.64
Compound (SMILES): CS(=O)(=O)c1cccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)c1
InChIKey: DFPZCUKPJMQVDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 376.82, ALogP 2.22, HBA 5, HBD 2, PSA 92.34, QED 0.8
Compound (SMILES): C=C[C@H]1CN2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: JGZKIGWXPPFMRG-CYSPOEIOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human recombinant 5-HT2C receptor expressed in HEK cells by radioligand completion assay relative to control
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 396.49, ALogP 3.6, HBA 5, HBD 1, PSA 63.79, QED 0.36
Compound (SMILES): CC(C)C(Cc1nnc[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: OMTDUQXTCRGYHF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.44, ALogP 4.43, HBA 3, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): CN1CCN(CCCOc2ccc(/C=C/c3cc(=O)c(O)cn3C)cc2)CC1
InChIKey: POALEMNPSNVXLZ-QPJJXVBHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 383.49, ALogP 2.28, HBA 6, HBD 1, PSA 57.94, QED 0.74
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCC(=O)NCc4cc[nH]c(=O)c4)c3C(C1)C2
InChIKey: GJLRIIBNLFEURH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 547.14, ALogP 7.03, HBA 4, HBD 3, PSA 86.88, QED 0.17
Compound (SMILES): O=C(Nc1c(O)c2ccc(O)cc2oc1=O)c1cccc(CCc2ccccc2)c1
InChIKey: HLVQARPQTDKRJO-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 401.42, ALogP 4.24, HBA 5, HBD 3, PSA 99.77, QED 0.43
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2cc(OC(=O)N3CCOCC3)cc(O)c21
InChIKey: NJIZZBSOBHHSCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 13720 nM (pChEMBL 4.860000133514404)
Descriptors: MW 385.37, ALogP 2.64, HBA 7, HBD 2, PSA 105.53, QED 0.82
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: YLGHGRRTKGFYQM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 607.78, ALogP 5.53, HBA 8, HBD 2, PSA 111.19, QED 0.16
Compound (SMILES): Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)CCN(C(C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1
InChIKey: MXDRPELFIWFPTI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)
Measurement: IC50 = 133.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 530.61, ALogP 3.86, HBA 9, HBD 2, PSA 120.75, QED 0.39
Compound (SMILES): COc1cccc(NC(=O)CCNC(=O)/C=C/c2ccc(O)c(OC)c2)c1
InChIKey: CVIGIFUFGSHWDX-VQHVLOKHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.41, ALogP 2.57, HBA 5, HBD 3, PSA 96.89, QED 0.62
Compound (SMILES): C[C@H](CCc1ccc(Cl)c(Cl)c1)NCc1ccc(C(F)(F)F)cc1
InChIKey: GGJQHRVUXPWESE-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured by Patch-clamp assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 376.25, ALogP 6.12, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): COc1ccn(-c2ccc(N3CCN(CCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: UXYBQHAMKCVWPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Rat Synaptosome Binding Assay: The synaptosomes (150 μg) prepared from a rat brain were incubated at 37° C. for 15 minutes with 0.1 μCi [3H]5-HT in the absence or presence of the test compound or the reference compound in a buffer solution containing 106.2 mM NaCl, 4.5 mM KCl, 2.25 mM MgSO4, 1.08 mM NaH2PO4, 22.5 mM NaHCO3, 9.9 mM glucose, 9 μM EGTA and 45 μM ascorbic acid (pH 7.4).The basal control activity was determined by incubating the same mixture at 4° C. for 15 minutes in the presence of 10 μM imipramine to block the uptake of 5-HT, which was taken as the standard reference compound and tested in each experiment at several concentrations to obtain an inhibition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) and rinsed twice with an ice-cold incubation buffer using a 96-sample cell harvester (Unifilter, Packard) to eliminate free [3H]5-HT. The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control uptake of [3H]5-HT.Data AnalysisInhibition of serotonin transporter in rat synaptosome was measured by the concentrations of [3H]5-HT. The test compounds were required to be tested at least twice in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 467.57, ALogP 3.95, HBA 6, HBD 1, PSA 77.29, QED 0.45
Compound (SMILES): COc1cc(Br)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: SDMHZCAFBFMNOP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 478.41, ALogP 4.79, HBA 6, HBD 0, PSA 74.08, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)O)[C@@H](C)CC)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: FUXOFCQWUJROPU-UFRJJSLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse kappa opioid receptor stably expressed in HEK293 cell membrane assessed as inhibition of forskolin induced cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 3321.98
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCN3CC4(CCN(c5nccn6ccnc56)CC4)NC3=O)c(=O)oc2c1
InChIKey: TZMMGWGOWSOEFN-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 529.65, ALogP 3.6, HBA 8, HBD 1, PSA 99.22, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(CN2CCS(=O)(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIKey: JSPCHURBYBJNPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 465.64, ALogP 2.28, HBA 5, HBD 1, PSA 100.78, QED 0.71
Compound (SMILES): CCCCC1(c2cc(O)c3cc(-c4ccccc4)c(=O)oc3c2)CCCC1
InChIKey: DGCQFGIHBUKRCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 362.47, ALogP 6.17, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): Cc1cc(-c2noc(CNS(=O)(=O)c3ccc(Cl)s3)n2)nc2ccccc12
InChIKey: LHDWWTCAUWPHID-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK2-BCRP cells assessed as reduction in pheophorbide A accumulation measured after 120 mins by flow cytometric analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 420.9, ALogP 3.79, HBA 7, HBD 1, PSA 97.98, QED 0.53
Compound (SMILES): Cc1c(OC[C@@H](C)COc2ccc(C(=O)O)cc2F)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: MXKOPCFBGVEAGB-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 432.49, ALogP 5.25, HBA 5, HBD 2, PSA 93.06, QED 0.53
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)CC4CCN(C)CC4)c3)cc2F)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: WFAOCMRUJDNSOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 632.67, ALogP 4.97, HBA 9, HBD 2, PSA 127.56, QED 0.27
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(F)c(C(C)(C)F)n1
InChIKey: FMYUDOFZRNHIBV-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 465.51, ALogP 3.73, HBA 8, HBD 2, PSA 89.66, QED 0.47
Compound (SMILES): COc1ccccc1CC[C@@H](C)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: RNSUXBLOIHCQGQ-MQZJHDQISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.02884 nM (pChEMBL 10.539999961853027)
Descriptors: MW 382.46, ALogP 2.89, HBA 5, HBD 4, PSA 94.58, QED 0.48
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@H]2CCOC2)n1
InChIKey: SCYJLANTBOIPFX-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 369.39, ALogP 1.3, HBA 9, HBD 1, PSA 108.98, QED 0.72
Compound (SMILES): CN(C)c1nccn2c(-c3cncnc3)c(-c3ccc(F)cc3)nc12
InChIKey: OOFPPUBMQAMSBU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.36, ALogP 3.06, HBA 6, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCC[C@@H]1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)OCc2ccccc2)CCCCNC(=N)NCCC[C@H](C(=O)N[C@@H](CCCCNC(=O)c2cnco2)C(N)=O)NC1=O
InChIKey: XMWHQHXGOAVFPQ-DYXPKBHBSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to AF9 YEATS domain (1 to 138 residues) (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 2454.89
Compound (SMILES): Cc1nccc(N2CCCC3CC(C4(C(=O)Nc5ccc(F)cc5)CCC4)CCC32)n1
InChIKey: XZJKXGOWZFBPDZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 422.55, ALogP 5.12, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1
InChIKey: JUBPRXDFKLPILK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin O-deethylation by UPLC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.4, ALogP 3.43, HBA 4, HBD 3, PSA 99.35, QED 0.61
Compound (SMILES): CC(=O)c1cc2c3c(c(C)cc2oc1=O)O[C@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(CO)CO)CC3
InChIKey: HJWQIDXRKIORTI-ZXIHRGIMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 522.68, ALogP 6.53, HBA 6, HBD 2, PSA 96.97, QED 0.19
Compound (SMILES): CN(C)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: RROGCSAVXSOHHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition of CP55940-stimulated [35S]GTPgammaS binding incubated for 60 mins by [35S]GTP-gammaS binding assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.82, ALogP 3.77, HBA 2, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN([C@H]4CC[C@@H](CC(=O)O)CC4)CC3)cc12
InChIKey: DIJOGBQYCAXFRN-UWUNEBHHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human A-431 cells assessed as reduction in RNA polymerase2 phosphorylation at C-terminal ser2 residue incubated for 4 hrs by In-cell Western analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 481.54, ALogP 5.64, HBA 4, HBD 2, PSA 78.45, QED 0.48
Compound (SMILES): CC(C)Oc1ccccc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: QGWNCGGEDQQXAX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 519.07, ALogP 7.22, HBA 6, HBD 0, PSA 61.19, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2cocn2)cc1
InChIKey: LTYLSLKYZHFGLD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 289.29, ALogP 2.17, HBA 5, HBD 2, PSA 93.46, QED 0.82
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WCULREPIIZZTKC-OPHLYHHLSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 889.08, ALogP 0.05, HBA 11, HBD 12, PSA 321.95, QED 0.04
Compound (SMILES): CCc1ncc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
InChIKey: GESRUFGLSOLJIG-PBYQXAPXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [S35]-MK-0499 binding to human ERG expressed in HEK293 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 673.61, ALogP 8.51, HBA 6, HBD 1, PSA 101.85, QED 0.19
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC(C)c1ccc(F)cc1
InChIKey: BNBZCXFBJXUZDH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 378.48, ALogP 2.48, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(C(=O)Nc2c(F)cccc2F)cn1
InChIKey: KDVVIMMGQHFHBT-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 secretion: Jurkat T cells were seeded at a density of 0.5 to 1 million cells per well in RPMI medium. Test compounds from this invention were added to the cells at different concentrations. This was followed by the addition of PHA, a T cell mitogen after 10 minutes.The cells were then incubated for 20 to 24 hours in a CO2 incubator at 37° C. After incubation with the compounds, cells were centrifuged, collected the supernatant and processed for ELISA to quantitate the amount of IL-2 secreted. A commercial ELISA kit (R&D Systems, Inc. Minneapolis, Minn., USA) was used to estimate the IL-2 concentrations. Amount of IL-2 secreted by cells stimulated with PHA was considered as a 100% maximal signal and the decrease in amount of IL-2 secreted by cells treated with the test compounds was expressed as percent inhibition of the maximal signal. The dose response data was analyzed using 4-parametric sigmoidal dose response (variable slope) curve-fit.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.42, ALogP 4.06, HBA 6, HBD 1, PSA 93.54, QED 0.67
Compound (SMILES): CN(C)CCCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1
InChIKey: RORQWFZBNDBULQ-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to BPTF (unknown origin) by by BROMOscan method
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 320.82, ALogP 2.67, HBA 5, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): Cc1ccccc1CCC(C)(C)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: SMFNNXPXCGWCJX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.01778 nM (pChEMBL 10.75)
Descriptors: MW 380.49, ALogP 3.58, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): CCCc1[nH]c2nc(C)ncc2c1C
InChIKey: ZRQKZMBAVFTMEK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 189.26, ALogP 2.53, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccccc3)[C@@H]1CO2
InChIKey: ZZOGNBGGXVYUEA-IFMALSPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 396.49, ALogP 3.04, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): CCCCc1cn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)cs3)c(OCCN3CCNC3=O)c2)nn1
InChIKey: WISUUWHFKDZRID-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-FLAG-tagged Leishmania infantum TryR dimerization expressed in Escherichia coli BL2(DE3) assessed as reduction in TryR dimer using TS2 as substrate after 16 hrs by ELISA
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 592.77, ALogP 6.59, HBA 7, HBD 1, PSA 85.17, QED 0.17
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)CCCCCC(=O)NO)(C3)C2
InChIKey: TYMNJEPTNOZUMD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect cells using [RHKK(Ac)] fluorogenic substrate
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 336.48, ALogP 3.31, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): O=C1NCCC12CCN(c1c(-c3ccn4ccnc4c3)cnc3[nH]ccc13)CC2
InChIKey: WYRYJOOIUIBNJB-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 386.46, ALogP 2.98, HBA 5, HBD 2, PSA 78.32, QED 0.56
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccc5nn(C)c(C(C)C)c5c4)n3)cc2oc1=O
InChIKey: RVKNONNXSNALJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human CDK5/p25 using histone H1 as substrate incubated for 2 hrs by [gamma-33P]-ATP assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.61, ALogP 5.04, HBA 10, HBD 1, PSA 115.38, QED 0.23
Compound (SMILES): COc1cc(NC2=C(c3ccccc3OC)C(=O)NC2=O)cc(OC)c1
InChIKey: WJIWVMYKBIUNRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 354.36, ALogP 2.19, HBA 6, HBD 2, PSA 85.89, QED 0.77
Compound (SMILES): Cc1ccn(-c2ccc(N3CCN(CCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)c(=O)c1
InChIKey: UPHXZOXRHLQRAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Rat Synaptosome Binding Assay: The synaptosomes (150 μg) prepared from a rat brain were incubated at 37° C. for 15 minutes with 0.1 μCi [3H]5-HT in the absence or presence of the test compound or the reference compound in a buffer solution containing 106.2 mM NaCl, 4.5 mM KCl, 2.25 mM MgSO4, 1.08 mM NaH2PO4, 22.5 mM NaHCO3, 9.9 mM glucose, 9 μM EGTA and 45 μM ascorbic acid (pH 7.4).The basal control activity was determined by incubating the same mixture at 4° C. for 15 minutes in the presence of 10 μM imipramine to block the uptake of 5-HT, which was taken as the standard reference compound and tested in each experiment at several concentrations to obtain an inhibition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) and rinsed twice with an ice-cold incubation buffer using a 96-sample cell harvester (Unifilter, Packard) to eliminate free [3H]5-HT. The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control uptake of [3H]5-HT.Data AnalysisInhibition of serotonin transporter in rat synaptosome was measured by the concentrations of [3H]5-HT. The test compounds were required to be tested at least twice in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 437.55, ALogP 3.86, HBA 5, HBD 1, PSA 68.06, QED 0.51
Compound (SMILES): CCN(C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2nccn3ccnc23)C1
InChIKey: PJIAHNBJWXGOAI-CAOSSQGBSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P56485
Assay: Binding affinity to mouse CXCR7
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 397.48, ALogP 0.67, HBA 6, HBD 1, PSA 86.08, QED 0.82
Compound (SMILES): O=S(=O)(F)c1nc2ccccc2s1
InChIKey: WNKAAUWKENUQEO-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of beta 5 chymotrypsin-like activity (unknown origin) using Suc-LLVY-AMC as substrate for 90 mins by fluorescence based assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 217.25, ALogP 1.95, HBA 4, HBD 0, PSA 47.03, QED 0.69