lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: ZCYVHRJTZKPWLB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at D4 receptor (unknown origin) transfected in HEK293 cells co-transfected with GalphaoA-RLuc8/Gbeta1/Ggamma2-mVenus incubated for 30 mins by BRET assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1
InChIKey: HFCSMQAOVWXDEK-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Inhibition of NUAK2 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.56, ALogP 4.82, HBA 6, HBD 1, PSA 49.22, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4occc4c3)[nH]2)cc1
InChIKey: UTFCNHCLOGQHOY-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 4.59, HBA 5, HBD 4, PSA 126.04, QED 0.28
Compound (SMILES): CCNNC(=O)c1cc(F)c(CN2c3ccccc3Sc3cccnc32)cc1F
InChIKey: AFPSZNDLDYDGQB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.46, ALogP 4.42, HBA 5, HBD 2, PSA 57.26, QED 0.61
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(Nc2cnn(CC#N)c2)n1
InChIKey: QKOISOLMCORKMR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 482.55, ALogP 3.3, HBA 10, HBD 1, PSA 121.73, QED 0.43
Compound (SMILES): Cc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: BNESJBZBRJSCLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.51, ALogP 3.02, HBA 8, HBD 2, PSA 111.19, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1
InChIKey: BOYBZLOHRCHTSE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Time dependent inhibition of JNK1 (unknown origin) using sulfonamido-oxine fluorophore as substrate measured immediately
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (580 to 919 residues)(unknown origin)
Measurement: IC50 = 4617 nM (pChEMBL 5.340000152587891)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Competitive inhibition of [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as magnitude of inhibition fall in presence of alfaxalone at 1.1 uM
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: TXNPZIGQKJSGPU-PTNGSMBKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 25530 nM (pChEMBL 4.590000152587891)
Descriptors: MW 379.47, ALogP 5.13, HBA 6, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): CCN1Cc2cc(OC)c(OC)cc2-c2cccc(Nc3ncnc4c3nnn4Cc3ccccc3)c21
InChIKey: LWSBAEMOSPRVEJ-UHFFFAOYSA-N
Target: Nucleoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC9
Assay: Binding affinity to wild type SARS-CoV-2 N-pro assessed as dissociation constant by MST analysis
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 493.57, ALogP 5.04, HBA 9, HBD 1, PSA 90.22, QED 0.34
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(C[C@@H]4CCC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)OC4)CC3)C2=O)C(=O)N1
InChIKey: YPHNRJJXIRMLCD-KYKDEUJJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 821.03, ALogP 7.21, HBA 8, HBD 2, PSA 111.65, QED 0.2
Compound (SMILES): NS(=O)(=O)c1nc2cc(F)ccc2s1
InChIKey: LZNKKOCFXVIUIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA XIV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 232.26, ALogP 1.08, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1
InChIKey: SUGRDOJCIVCHJP-MRVPVSSYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: NGUBNEXUYBRJLZ-LJDVJVEBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 814.08, ALogP 2.61, HBA 7, HBD 8, PSA 202.83, QED 0.04
Compound (SMILES): CNCCN1CC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1=O
InChIKey: RFZOZJNSUUHSGE-UHFFFAOYSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Negative allosteric modulation of human RXFP4 receptor expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 439.9, ALogP 3.06, HBA 6, HBD 2, PSA 100.36, QED 0.59
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cncs4)CC3)C2)C1
InChIKey: NCYOUADTKUWCOI-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Modulatory activity at M5 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 3.48, HBA 7, HBD 0, PSA 61.8, QED 0.72
Compound (SMILES): c1ccc(CN2CCCC[C@H]3NCC[C@H]32)cc1
InChIKey: MVQSUYJXDXHSTL-HUUCEWRRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET receptor (unknown origin) transfected in rat PC12 cells assessed as reduction in norepinephrine uptake by measuring extracellular dopamine level incubated for 120 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 230.35, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3F)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: JMKFFZBSDAXBST-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): Cn1c(CCCCCCC(=O)NO)nc2ccc(N(CCCl)CCCl)cc21
InChIKey: APHWIQRVBXCQBA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 415.37, ALogP 3.86, HBA 5, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: RKKPNZYFLFQMJO-NEWSRXKRSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human LPA3 expressed in human HeLa cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 541, ALogP 6.15, HBA 7, HBD 3, PSA 143.65, QED 0.32
Compound (SMILES): CCCNNC(=O)c1cnc(NCCNCc2ccc(-c3cccc(-c4ccccc4)c3C)nc2OC)cn1
InChIKey: NCSPHGFJEVIMLR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.66, ALogP 4.37, HBA 8, HBD 4, PSA 113.09, QED 0.15
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)ncc2Cl)cc1Cl
InChIKey: PWTPVSWTQCIBGE-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 542.47, ALogP 5.59, HBA 8, HBD 4, PSA 103.44, QED 0.27
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: ZTRXHQCTETXYCC-WFGJKAKNSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate incubated for 15 to 45 mins by
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: WYRPWURZGZMBJK-XHABJPAQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 780.12, ALogP 2.28, HBA 7, HBD 9, PSA 205.38, QED 0.04
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: JKUYVDKCUJFPCY-RNIMAKJVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 752.98, ALogP 1.51, HBA 8, HBD 7, PSA 172.94, QED 0.09
Compound (SMILES): CC(C)c1cccc(OCCCCCOc2cccc(C(C)C)cc2=O)c(=O)c1
InChIKey: FFUJCVKWXJMNDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 396.53, ALogP 5.28, HBA 4, HBD 0, PSA 52.6, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1
InChIKey: FIBDKSNIENIGEX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 3332 nM (pChEMBL 5.480000019073486)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: HLNBBRSQQMCGMI-IGMOWHQGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of [125I] NDP-MSH from mouse MC3R expressed in HEK293 cells incubated for 60 mins by competitive radioligand binding assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 816.16, ALogP 2.86, HBA 7, HBD 9, PSA 213.83, QED 0.04
Compound (SMILES): O=C(Oc1cccccc1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NKRFBYYUQMXLNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 284.36, ALogP 3.17, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): CC(C)c1cccc(=O)c(OCc2ccccc2C(F)(F)F)c1
InChIKey: OYKUTWQHMNBITQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 322.33, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCC(=O)NO
InChIKey: CETKOMOGHDMIDR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged recombinant full length human HDAC8 extracted from baculovirus infected Sf9 insect cells preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 433.55, ALogP 4.89, HBA 5, HBD 3, PSA 83.48, QED 0.23
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O)C(=O)O
InChIKey: LZUQIZNRJXFSNH-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal His6-thioredoxin-tagged full-length recombinant human JMJD5 (1 to 416 residues) extracted from Escherichia coli BL21(DE3) using RSP6/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.37, ALogP 1.14, HBA 6, HBD 3, PSA 117.86, QED 0.71
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CF)c(C)nc21
InChIKey: WYMHUHYVZWZYSY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.36, ALogP 1.43, HBA 7, HBD 3, PSA 129.16, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1
InChIKey: ODVNULDGCIKONH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (1 to 533 residues)(unknown origin) incubated for 4 hrs in presence of NAD+ and DNA by enzymatic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.8, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: YRLUYIQBVFUUHF-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of FXa (unknown origin) using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.98, ALogP 4.19, HBA 10, HBD 1, PSA 126.63, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of CDK14/Cyclin Y (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3ccc(-c4ccccc4)cn3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: HHARCTVDZIAPSF-LJQANCHMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 463.97, ALogP 4.18, HBA 6, HBD 1, PSA 80.12, QED 0.59
Compound (SMILES): NS(=O)(=O)c1nc2cc(F)c(F)cc2s1
InChIKey: NHQVYALNXSOQQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA XIV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 250.25, ALogP 1.22, HBA 4, HBD 1, PSA 73.05, QED 0.83
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(/C=N/N3CCCC3)cc2)cc1)C(=O)NO
InChIKey: RCPSEYRIHQUCIH-COATZDGTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate preincubated for 5 mins followed by substrate addition ande measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 1.5, HBA 6, HBD 4, PSA 114.26, QED 0.24
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cnn(C(C)C)c4)CC3)C2)C1
InChIKey: JLTBWCHYAXZXNQ-OAQYLSRUSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Modulatory activity at M5 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.59, ALogP 3.8, HBA 7, HBD 0, PSA 66.73, QED 0.66
Compound (SMILES): O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: XXLFDXWVPBNPQA-YVLHZVERSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 418.5, ALogP 5.61, HBA 6, HBD 2, PSA 78.09, QED 0.42
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: YLUDEXOYZZSKIW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 448.41, ALogP 3.84, HBA 6, HBD 0, PSA 76.8, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc(C(C)C)cc2=O)cc1
InChIKey: YOUJHCYSZQUDTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 318.39, ALogP 3.25, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)[C@@H]1CC(=O)N(C[C@@H]2CCCNC2)C1
InChIKey: RBZIYGFPUJDENM-VQIMIIECSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Negative allosteric modulation of human RXFP4 receptor expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2[C@@H](C)O)cc1
InChIKey: SPRLCVITIFYMRL-IOVVEOIZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 750.1, ALogP 2.91, HBA 6, HBD 8, PSA 185.15, QED 0.05
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: ZCYVHRJTZKPWLB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at RLuc8-fused D4 receptor (unknown origin) transfected in HEK293 cells co-transfected with beta-arrestin2-mVenus incubated for 30 mins by beta-arrestin2 recruitment assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1
InChIKey: HFCSMQAOVWXDEK-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 404.56, ALogP 4.82, HBA 6, HBD 1, PSA 49.22, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4occc4c3)[nH]2)cc1
InChIKey: UTFCNHCLOGQHOY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 4.59, HBA 5, HBD 4, PSA 126.04, QED 0.28
Compound (SMILES): Cc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: BNESJBZBRJSCLR-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.51, ALogP 3.02, HBA 8, HBD 2, PSA 111.19, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1
InChIKey: BOYBZLOHRCHTSE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Time dependent inhibition of JNK1 (unknown origin) using sulfonamido-oxine fluorophore as substrate preincubated for 60 mins in presence of ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (679 to 1087 residues)(unknown origin)
Measurement: IC50 = 2394 nM (pChEMBL 5.619999885559082)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Effect on R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as R-mTFD-MPAB EC50 at 10 uM
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: TXNPZIGQKJSGPU-PTNGSMBKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 379.47, ALogP 5.13, HBA 6, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(C[C@@H]4CCC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)OC4)CC3)C2=O)C(=O)N1
InChIKey: YPHNRJJXIRMLCD-KYKDEUJJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 821.03, ALogP 7.21, HBA 8, HBD 2, PSA 111.65, QED 0.2
Compound (SMILES): COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1
InChIKey: SUGRDOJCIVCHJP-MRVPVSSYSA-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 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): Cn1c(CCCCCCC(=O)NO)nc2ccc(N(CCCl)CCCl)cc21
InChIKey: APHWIQRVBXCQBA-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 415.37, ALogP 3.86, HBA 5, HBD 2, PSA 70.39, QED 0.24
Compound (SMILES): Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: RKKPNZYFLFQMJO-NEWSRXKRSA-N
Target: Lysophosphatidic acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99677
Assay: Antagonist activity at human LPA4 expressed in CHO cells in presence of IBMX pretreated for 30 mins followed by LPA addition and measured after 1 hrs by cAMP accumulation assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 541, ALogP 6.15, HBA 7, HBD 3, PSA 143.65, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)ncc2Cl)cc1Cl
InChIKey: PWTPVSWTQCIBGE-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 542.47, ALogP 5.59, HBA 8, HBD 4, PSA 103.44, QED 0.27
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) preincubated for 5 mins
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: ZTRXHQCTETXYCC-WFGJKAKNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 15 to 45 mins by
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: WYRPWURZGZMBJK-XHABJPAQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of [125I] NDP-MSH from mouse MC3R expressed in HEK293 cells incubated for 60 mins by competitive radioligand binding assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 780.12, ALogP 2.28, HBA 7, HBD 9, PSA 205.38, QED 0.04
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: JKUYVDKCUJFPCY-RNIMAKJVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 752.98, ALogP 1.51, HBA 8, HBD 7, PSA 172.94, QED 0.09
Compound (SMILES): CC(C)c1cccc(OCCCCCOc2cccc(C(C)C)cc2=O)c(=O)c1
InChIKey: FFUJCVKWXJMNDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 396.53, ALogP 5.28, HBA 4, HBD 0, PSA 52.6, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1
InChIKey: FIBDKSNIENIGEX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: HLNBBRSQQMCGMI-IGMOWHQGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of [125I] NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 60 mins by competitive radioligand binding assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 816.16, ALogP 2.86, HBA 7, HBD 9, PSA 213.83, QED 0.04
Compound (SMILES): O=C(Oc1cccccc1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NKRFBYYUQMXLNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 284.36, ALogP 3.17, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): CC(C)c1cccc(=O)c(OCc2ccccc2C(F)(F)F)c1
InChIKey: OYKUTWQHMNBITQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 322.33, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CF)c(C)nc21
InChIKey: WYMHUHYVZWZYSY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.36, ALogP 1.43, HBA 7, HBD 3, PSA 129.16, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1
InChIKey: ODVNULDGCIKONH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Inhibition of PARP4 (250 to 565 residues) (unknown origin) incubated for 2.5 hrs in presence of NAD+ by enzymatic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.8, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: YRLUYIQBVFUUHF-QFIPXVFZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using PyroGlu-Phe-Lys-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.98, ALogP 4.19, HBA 10, HBD 1, PSA 126.63, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK15/Cyclin Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of CDK15/Cyclin Y (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: XXLFDXWVPBNPQA-YVLHZVERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence spectrometric analysis
Measurement: IC50 = 19210 nM (pChEMBL 4.71999979019165)
Descriptors: MW 418.5, ALogP 5.61, HBA 6, HBD 2, PSA 78.09, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc(C(C)C)cc2=O)cc1
InChIKey: YOUJHCYSZQUDTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 318.39, ALogP 3.25, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2[C@@H](C)O)cc1
InChIKey: SPRLCVITIFYMRL-IOVVEOIZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of [125I] NDP-MSH from mouse MC3R expressed in HEK293 cells incubated for 60 mins by competitive radioligand binding assay
Measurement: IC50 = 1625 nM (pChEMBL 5.789999961853027)
Descriptors: MW 750.1, ALogP 2.91, HBA 6, HBD 8, PSA 185.15, QED 0.05
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: ZCYVHRJTZKPWLB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at D4 receptor (unknown origin) transfected in HEK293 cells co-transfected with Galphai1-RLuc8/Gbeta1/Ggamma2-mVenus incubated for 30 mins by BRET assay
Measurement: EC50 = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1
InChIKey: HFCSMQAOVWXDEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Inhibition of MARK1 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.56, ALogP 4.82, HBA 6, HBD 1, PSA 49.22, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1
InChIKey: BOYBZLOHRCHTSE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Time dependent inhibition of JNK2 (unknown origin) using sulfonamido-oxine fluorophore as substrate measured immediately
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CC(Sc1nc(-c2ccc(Cl)s2)c(C#N)c(=O)[nH]1)c1cccc(Cl)c1
InChIKey: NCSNPJMAUHDDIM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (86 to 413 residues)(unknown origin)
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 408.34, ALogP 5.53, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): N=C1NC(=O)C2(CCc3ccccc32)C(=O)N1
InChIKey: MSUUTGYFYHDMTG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Effect on R-mTFD-MPAB-induced [3H]muscimol binding to full length human N-terminal flag-tagged alpha1-beta3-C-terminal 1D4-tagged gamma2 GABAA receptor extracted from Tetracycline-resistant HEK293 cell membrane assessed as R-mTFD-MPAB EC50 at 100 uM
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 229.24, ALogP 0.05, HBA 3, HBD 3, PSA 82.05, QED 0.55
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: TXNPZIGQKJSGPU-PTNGSMBKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence spectrometric analysis
Measurement: IC50 = 10160 nM (pChEMBL 4.989999771118164)
Descriptors: MW 379.47, ALogP 5.13, HBA 6, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(C[C@@H]4CCC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)OC4)CC3)C2=O)C(=O)N1
InChIKey: YPHNRJJXIRMLCD-KYKDEUJJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 821.03, ALogP 7.21, HBA 8, HBD 2, PSA 111.65, QED 0.2
Compound (SMILES): COC(=O)[C@H](N)CNC(=O)c1cc2nccc(C)c2s1
InChIKey: SUGRDOJCIVCHJP-MRVPVSSYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.31, QED 0.81
Compound (SMILES): COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: VLZMXJWNVDPMPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of FER (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 909.47, ALogP 6.14, HBA 13, HBD 3, PSA 155.58, QED 0.11
Compound (SMILES): Cc1nc(-c2onc(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: RKKPNZYFLFQMJO-NEWSRXKRSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of MRP3 (unknown origin) in presence of ATP by membrane vesicular transport assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 541, ALogP 6.15, HBA 7, HBD 3, PSA 143.65, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)ncc2Cl)cc1Cl
InChIKey: PWTPVSWTQCIBGE-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555L mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 542.47, ALogP 5.59, HBA 8, HBD 4, PSA 103.44, QED 0.27
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin) preincubated for 30 mins
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: ZTRXHQCTETXYCC-WFGJKAKNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 15 to 45 mins by
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: WYRPWURZGZMBJK-XHABJPAQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of [125I] NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 60 mins by competitive radioligand binding assay
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 780.12, ALogP 2.28, HBA 7, HBD 9, PSA 205.38, QED 0.04
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CF)c(C)nc21
InChIKey: WYMHUHYVZWZYSY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.36, ALogP 1.43, HBA 7, HBD 3, PSA 129.16, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c([N+](=O)[O-])cccc3c(=O)[nH]2)cc1
InChIKey: ODVNULDGCIKONH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of His/MBP-tagged PARP-10 (809 to 1017 residues) (unknown origin) incubated for 18 hrs in presence of NAD+ by enzymatic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.8, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): CC[C@@H](c1cc(-c2ccc(N)nc2)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: YRLUYIQBVFUUHF-QFIPXVFZSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA (unknown origin) using H-D-Ile-Pro-Arg-pNA-2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.98, ALogP 4.19, HBA 10, HBD 1, PSA 126.63, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(N(C(=O)NCc2ccccc2)[C@H]2CC[C@H](Nc3ccc(C#N)cn3)CC2)ccc1N1CCN(C(C)C)CC1
InChIKey: DNFVGVPSYDSTCO-WXUXXXNLSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.8, ALogP 5.75, HBA 7, HBD 3, PSA 116.63, QED 0.25
Compound (SMILES): O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1c1csc(Nc2ccccc2)n1
InChIKey: XXLFDXWVPBNPQA-YVLHZVERSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 15130 nM (pChEMBL 4.820000171661377)
Descriptors: MW 418.5, ALogP 5.61, HBA 6, HBD 2, PSA 78.09, QED 0.42
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2[C@@H](C)O)cc1
InChIKey: SPRLCVITIFYMRL-IOVVEOIZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of [125I] NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 60 mins by competitive radioligand binding assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 750.1, ALogP 2.91, HBA 6, HBD 8, PSA 185.15, QED 0.05
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: ZCYVHRJTZKPWLB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at D4 receptor (unknown origin) transfected in HEK293 cells co-transfected with GalphaoA-RLuc8/Gbeta1/Ggamma2-mVenus preincubated with dopamine for 10 mins followed by compound addition and measured after 30 mins by BRET assay
Measurement: IC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 399.54, ALogP 4.33, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(C5CCCC5)c4n3)cc2)CC1
InChIKey: HFCSMQAOVWXDEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Inhibition of MARK2 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.56, ALogP 4.82, HBA 6, HBD 1, PSA 49.22, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)c1
InChIKey: LTNDTFYBIKTRBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Time dependent inhibition of JNK2 (unknown origin) using sulfonamido-oxine fluorophore as substrate preincubated for 60 mins in presence of ATP
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2