lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(C)C2
InChIKey: NZCXHFAGQQNRLF-CQSZACIVSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 508.41, ALogP 6.14, HBA 5, HBD 2, PSA 83.14, QED 0.31
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)C6CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DQYXRMKNFVCKCU-MCAHOCMRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 566.7, ALogP 4.93, HBA 6, HBD 1, PSA 77.1, QED 0.36
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)c(F)c2)C3C)n1
InChIKey: MQTUUMZELODSDJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 1646.61 nM (pChEMBL 5.78000020980835)
Descriptors: MW 375.4, ALogP 3.21, HBA 6, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(C)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: OEFWUILIMFIVSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant human EGFR T790M/L858R mutant (668 to 1210 residues) expressed in Insect cells incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 500.61, ALogP 3.97, HBA 9, HBD 2, PSA 99.92, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc2c(cc1-c1n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc13)CN(CCOC)CC2
InChIKey: CYPGDLJYLZRKPP-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 566.49, ALogP 6.2, HBA 6, HBD 2, PSA 92.37, QED 0.23
Compound (SMILES): O=C(CCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: LVWSRFJAMQNXCY-GJZUVCINSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 435.59, ALogP 4.56, HBA 3, HBD 0, PSA 26.79, QED 0.64
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CC4CCC(C3)N4CCCF)ccc12
InChIKey: OFSWDFDKUCDFDW-QOBJACCBSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 463.6, ALogP 5.27, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4cc(Br)ccc4O)CC3=O)ccc21
InChIKey: PBKCNGGENMDTBY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 443.3, ALogP 4.7, HBA 5, HBD 1, PSA 79.2, QED 0.68
Compound (SMILES): COc1cc(-c2cncc3c2CCOc2cc(N4CCN(C)CC4)ccc2-3)cc(OC)c1OC
InChIKey: MMQQLUARMBFVKE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of N-terminal GST-his6 tagged human recombinant ALK5 (200 to 503 residues) expressed in Sf9 insect cells in presence of ATP by ADP-glo assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 461.56, ALogP 4.13, HBA 7, HBD 0, PSA 56.29, QED 0.57
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3CO)n1
InChIKey: QVFQHEZZLNVILP-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 5144.08 nM (pChEMBL 5.289999961853027)
Descriptors: MW 374.4, ALogP 1.43, HBA 8, HBD 1, PSA 97.03, QED 0.74
Compound (SMILES): CN(C)CCCOC1CN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)C1
InChIKey: AWEBWRLPGIXRKK-RLWLMLJZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.6, ALogP 4.41, HBA 5, HBD 0, PSA 45.25, QED 0.56
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(Br)c(Br)n2Cc2ccccc2)cc1
InChIKey: LAXHFVUZHMVYRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 555.25, ALogP 4.14, HBA 5, HBD 2, PSA 97.27, QED 0.48
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(-c4ccnn4C)cc2)[C@@H]3C)n1
InChIKey: YEVCFKMRWMKZJR-CYBMUJFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 3.33, HBA 8, HBD 0, PSA 81.73, QED 0.51
Compound (SMILES): O=C(Nc1cnccc1OCC1CCNCC1)c1csc(-c2c(F)cccc2F)n1
InChIKey: VFAUVWGUAPCMRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal GST-tagged PIM2 (1 to 311 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 430.48, ALogP 4.11, HBA 6, HBD 2, PSA 76.14, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(Cl)cccn34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SNVQYGLZAMYVSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant human EGFR T790M/L858R mutant (668 to 1210 residues) expressed in Insect cells incubated for 60 mins in presence of ATP by biochemical enzymatic assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 521.03, ALogP 4.32, HBA 9, HBD 2, PSA 99.92, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)c6ccsc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: KCCKGKVAPRIXAJ-DGYRSLSWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 2898.5 nM (pChEMBL 5.539999961853027)
Descriptors: MW 608.76, ALogP 5.89, HBA 7, HBD 1, PSA 77.1, QED 0.25
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(OC[C@@H]2C[C@H]2c2ccccc2)cc1
InChIKey: BDLYHVCHZAARQH-RDJZCZTQSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.42, ALogP 2.56, HBA 4, HBD 1, PSA 72.47, QED 0.87
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NCc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: BOOQIVKQOAEQTL-ZGELKJLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 588.75, ALogP 6.19, HBA 6, HBD 1, PSA 60.03, QED 0.24
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(Oc2ccc(NC(=O)c3cn(-c4ccc(F)c(Cl)c4)c4ncccc4c3=O)cc2F)ccn1
InChIKey: IHGSZTNAKJVXBU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 675.09, ALogP 5.21, HBA 9, HBD 2, PSA 127.68, QED 0.19
Compound (SMILES): CCCCC1OC(=O)c2cc(N3N=C(c4ccccc4O)CC3=O)ccc21
InChIKey: UCBAHRRWMGFRGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 3.93, HBA 5, HBD 1, PSA 79.2, QED 0.82
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: TYIUBVMXOWXQTD-BWKNWUBXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 437.56, ALogP 4.74, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(NC(=O)c2cccn2Cc2ccc(Cl)cc2)cc1
InChIKey: YCMWWIJDCYNKJQ-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in CHO cells under inactivated state by automated patch clamp electrophysiology analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.9, ALogP 3.13, HBA 5, HBD 2, PSA 97.27, QED 0.63
Compound (SMILES): C[C@@H]1c2nnc(-c3cccc(C(C)(C)F)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: JWFHCDMQSAQZHG-CYBMUJFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 4625.06 nM (pChEMBL 5.329999923706055)
Descriptors: MW 397.43, ALogP 3.9, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)C(C)(C)C)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RETBREPSDNZBRS-HLZRNVTGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki = 318.7 nM (pChEMBL 6.5)
Descriptors: MW 582.74, ALogP 5.56, HBA 6, HBD 1, PSA 77.1, QED 0.34
Compound (SMILES): Cc1nsc(-c2ncc3n2CCN(C(=O)c2ccc(F)cc2)C3C)n1
InChIKey: NGYCJCKQJNBHTQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3R expressed in HEK293T cells assessed as reduction in NKB induced calcium signal incubated for 30 mins by FLIPR assay
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 357.41, ALogP 3.07, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): CCCC[C@@H](C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S
InChIKey: HNSPNVFWLYYIEJ-UZNZLNSGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate preincubated for 5 mins followed by substrate addition and measured for 10 mins
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 479.55, ALogP 6.22, HBA 4, HBD 1, PSA 57.61, QED 0.38
Compound (SMILES): N[C@H]1CC[C@H](Oc2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC1
InChIKey: SYEYZQUZNVVCNN-JOCQHMNTSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal GST-tagged PIM2 (1 to 311 residues) (unknown origin) expressed in Sf21 insect cells using STK3 as substrate incubated for 30 mins
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.48, ALogP 4.38, HBA 6, HBD 2, PSA 90.13, QED 0.63
Compound (SMILES): Cc1cc(N2Cc3ccccc3C2)nc2ccc(Cl)cc12
InChIKey: NMXUEXOFKJGGCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate for 10 mins by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 294.79, ALogP 4.72, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccc(NC(=O)OCc6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: QEQIGEQEESWWAX-DHQVXLGYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human cloned delta-opioid receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 632.76, ALogP 6.33, HBA 7, HBD 1, PSA 86.33, QED 0.22
Compound (SMILES): O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CC[C@@H]2C[C@H]1c1cc(N3CCN(CCCF)CC3)ccc12
InChIKey: QNOUNQTVKKLGSL-OSPHWJPCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 512.48, ALogP 5.1, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): CCCCCCCC(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)CCCCCCC)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: FQMCGQQUGAXXBB-KHLPUUDBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 970.86, ALogP 6.67, HBA 23, HBD 2, PSA 290.59, QED 0.04
Compound (SMILES): CC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: GAYZMBUSBWXKMO-RLSXQBHRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 868.71, ALogP 4.1, HBA 23, HBD 2, PSA 290.59, QED 0.14
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4ccccc4Cl)c3c2)[nH]n1)NO
InChIKey: PPXJBXNWKBRGTA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 480.96, ALogP 4.52, HBA 6, HBD 4, PSA 124.93, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4c(Cl)cccc4Cl)c3c2)[nH]n1
InChIKey: FGFUXQQXEFCBMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.41, ALogP 6.15, HBA 5, HBD 3, PSA 112.9, QED 0.21
Compound (SMILES): OCc1cccc(-c2cc3ncnc(Nc4ccc5scnc5c4)c3cc2-c2cccs2)c1
InChIKey: JWDPCUJHMUSEKL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 466.59, ALogP 6.87, HBA 7, HBD 2, PSA 70.93, QED 0.29
Compound (SMILES): Cc1cccc(C)c1Cn1cnc2ccc(-c3cc(NC(=O)CCCCCC(=O)NO)n[nH]3)cc21
InChIKey: WTASWEBTFCSOFZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 474.57, ALogP 4.49, HBA 6, HBD 4, PSA 124.93, QED 0.15
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4c(OC)cccc4OC)o3)cc1)CC2
InChIKey: JEFINWIJRBFAIX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.58, ALogP 5.04, HBA 8, HBD 0, PSA 79.08, QED 0.32
Compound (SMILES): Cc1nc(-c2cccs2)ccc1NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: DXDVWADJMVMKPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 388.47, ALogP 3.41, HBA 5, HBD 3, PSA 114.18, QED 0.64
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1Cl
InChIKey: KAURYEGVXSEOPW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal polyHis-tagged human RIPK3 (1 to 307 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 460.87, ALogP 6.06, HBA 7, HBD 1, PSA 68.52, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)n2)cc1
InChIKey: AKLVKSFOMZRMEE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2932 nM (pChEMBL 5.53000020980835)
Descriptors: MW 396.47, ALogP 3.66, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)Nc3cc([N+](=O)[O-])ccc32)C1
InChIKey: SRRVMXAQJOJTKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 543.56, ALogP 0.75, HBA 9, HBD 4, PSA 206.2, QED 0.29
Compound (SMILES): CC(C)(C)CC(=O)N1CCC(CCCNC(=O)n2cc(F)c(=O)[nH]c2=O)CC1
InChIKey: CJQCZRWUHUCVFR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length SARS-CoV-2 main protease expressed in Escherichia coli preincubated for 10 mins followed by substrate addition and measured every 30 secs for 10 mins
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.46, ALogP 1.69, HBA 5, HBD 2, PSA 104.27, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(F)cc3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: NBGCIRJUCBFWMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 405.5, ALogP 6.13, HBA 5, HBD 1, PSA 47.04, QED 0.44
Compound (SMILES): CC1CCn2ccc(=O)c3cc(F)c(nc32)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: KOYAHXZNMXHPNA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.34, ALogP 1.73, HBA 7, HBD 1, PSA 94.8, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3)CC2)cc1
InChIKey: WUFQQKSCFXDDRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 274.7 nM (pChEMBL 6.559999942779541)
Descriptors: MW 599.6, ALogP 5.73, HBA 4, HBD 1, PSA 83.71, QED 0.35
Compound (SMILES): CC1(C)NC(=O)c2ccc3nc2N1CCCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: VZTQRSJQRWBYFW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 380.41, ALogP 1.57, HBA 7, HBD 2, PSA 105.14, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(/C=C/c4cc(OC)c(OC)c(OC)c4)o3)cc1)CC2
InChIKey: UZOFFAHSLWQYJI-DHZHZOJOSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.65, ALogP 5.55, HBA 9, HBD 0, PSA 88.31, QED 0.24
Compound (SMILES): CC(Sc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: ZMICAMVUPUKENQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.35, ALogP 3.37, HBA 7, HBD 1, PSA 71.17, QED 0.79
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H](C4CCC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: NRMMOPXCAHUSCA-QZUDQQPUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 511.36, ALogP 1.7, HBA 8, HBD 4, PSA 116.32, QED 0.34
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccc(F)cc3C2)c1)N1Cc2cccc(F)c2C1
InChIKey: IPDYFQMFAYWNSC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 420.42, ALogP 3.98, HBA 3, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): O=C(c1ccc(O)c(C(=O)N2Cc3ccc(OCCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3C2)c1)N1Cc2ccccc2C1
InChIKey: HIMIHGXWXWMJBI-UHFFFAOYSA-O
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 703.8, ALogP 7.47, HBA 4, HBD 1, PSA 70.08, QED 0.12
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)ccc1NC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: MZHKXIUXUJGUFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5587 nM (pChEMBL 5.25)
Descriptors: MW 428.49, ALogP 3.21, HBA 4, HBD 3, PSA 114.18, QED 0.56
Compound (SMILES): Brc1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIKey: SUGGZYOMXAQALQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 2546 nM (pChEMBL 5.590000152587891)
Descriptors: MW 401.35, ALogP 4.15, HBA 4, HBD 1, PSA 42.74, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4c(OC)c(OC)cc5ccccc45)o3)cc1)CC2
InChIKey: JPUFJYQZJQKRPN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.64, ALogP 6.19, HBA 8, HBD 0, PSA 79.08, QED 0.21
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2nc3ccc(F)cc3s2)c1
InChIKey: VJDXJRFAVKFQKJ-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was determined by measuring changes in intracellular calcium levels using a Ca2+ sensitive fluorescent dye. The changes in fluorescent signal were monitored by Fluorescent Imaging Plate Reader (FLIPR) technology available from Molecular Devices, LLC, U.S.A. Orexin mediated increases in intracellular Ca2+ concentration were readily detected upon activation with orexin-A. Twenty-four hours prior to the assay, RBL-2H3 cells stably expressing either human orexin receptor 1 or human orexin receptor 2 were seeded in cell culture medium in black, clear-bottom 384-well plates (commercially available from Corning Inc., U.S.A.) and grown overnight at 37° C., 5% CO2. On the day of the assay, cell culture media was removed and cells were loaded with Calcium 5 Dye (commercially sold by Molecular Devices, LLC, U.S.A.) for 1 hour at 37° C., 5% CO2. Test compounds (at 10 point half log concentration response curves from 10 uM) were added to cells for 15 minutes prior to the addition of orexin-A to all wells, to achieve a final concentration that produces approximately an 80% maximal response. The IC50 values were determined from ten point concentration response curves. Curves were generated using the average of two wells for each data point.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 436.52, ALogP 4.09, HBA 7, HBD 2, PSA 84.73, QED 0.49
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=N\NC(=O)C1CCCN(C(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1
InChIKey: RXSVGQOJOASAIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 528.59, ALogP 0.85, HBA 8, HBD 4, PSA 172.29, QED 0.39
Compound (SMILES): c1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIKey: HFWKIXNIVIXPBP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 4715 nM (pChEMBL 5.329999923706055)
Descriptors: MW 322.46, ALogP 3.38, HBA 4, HBD 1, PSA 42.74, QED 0.92
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)Cc2ccc(N3Cc4ccc(O)cc4OC3=O)cc2)cc1
InChIKey: PVBPRGHNOXNJHJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal his6-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using fluorogenic Boc-Lys(Ac)-AMC as substrate incubated for 90 mins by Synergy H1 plate reader analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 508.53, ALogP 4.93, HBA 6, HBD 4, PSA 133.99, QED 0.27
Compound (SMILES): COc1cccc(S(=O)(=O)Oc2ccc3c(c2)OC2(CCCCC2)N(Cc2ccccc2)C3=O)c1
InChIKey: ZMCQJZCUXSGZTJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant Cannabinoid receptor 1 by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.58, ALogP 5.16, HBA 6, HBD 0, PSA 82.14, QED 0.44
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(C(=O)NO)cc3)c2n1
InChIKey: ZYZXCMVSUGOBSM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 318.72, ALogP 1.23, HBA 7, HBD 3, PSA 118.95, QED 0.38
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3Cc4nnc(-c5ccccn5)n4C(C)C3)c2)n[nH]c(=O)c1C
InChIKey: DESLCYGONMKVQT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473.51, ALogP 2.99, HBA 7, HBD 1, PSA 109.66, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4cccc(OC)c4OC)o3)cc1)CC2
InChIKey: PHEBNQVJWXDSDQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.58, ALogP 5.04, HBA 8, HBD 0, PSA 79.08, QED 0.32
Compound (SMILES): CCCCCCCCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: XWSJYIQJLUHUFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 527.78, ALogP 5.9, HBA 4, HBD 1, PSA 83.71, QED 0.29
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)OC4)cc2)CC1
InChIKey: AZWXCHCQFFUQCW-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.57, ALogP 3.34, HBA 7, HBD 1, PSA 90.9, QED 0.63
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)ccc1NC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: XHWGIQHHJHYCMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8814 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.89, ALogP 4, HBA 4, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@@H](C4CCC4)C4CC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: NRMMOPXCAHUSCA-OHTVDBCQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 511.36, ALogP 1.7, HBA 8, HBD 4, PSA 116.32, QED 0.34
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4cccc(N)c4)cc23)cc(OC)c1OC
InChIKey: QHNQSGOQPWOVDK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using MBP as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 376.42, ALogP 3.9, HBA 6, HBD 2, PSA 95.28, QED 0.51
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2ccc3c(=O)ccn1c3n2
InChIKey: WYMCAIGTNRBMBV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 363.38, ALogP 2.16, HBA 7, HBD 1, PSA 94.8, QED 0.52
Compound (SMILES): CN(C)CCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4ccccc4C3)ccc1O)C2
InChIKey: RPNMCQODNKZJSB-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 471.56, ALogP 3.64, HBA 5, HBD 1, PSA 73.32, QED 0.59
Compound (SMILES): O=C1NC2(CCCCC2)Oc2cc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIKey: WGTQIAXGOGIOPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant Cannabinoid receptor 1 by GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.43, ALogP 3.15, HBA 7, HBD 1, PSA 124.84, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIKey: JUZZPIKJVYYGRW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 19210 nM (pChEMBL 4.71999979019165)
Descriptors: MW 329.4, ALogP 3.05, HBA 6, HBD 1, PSA 85.88, QED 0.5
Compound (SMILES): CC1(C(=O)OCOP2(=O)/C=C/[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OP(=O)(OCOC(=O)C3(C)CCCCC3)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3O2)CCCCC1
InChIKey: BOURUQSKBIBXRG-UXCAUHBISA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 966.83, ALogP 5.89, HBA 23, HBD 2, PSA 290.59, QED 0.11
Compound (SMILES): CC(C)(C)C(=O)OCOP1(=O)/C=C/[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: SBUSWYDRMBEBTK-SKZLQUEHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at wild type STING (unknown origin) expressed in HEK293T cells preincubated for 30 mins followed by washout and measured after 6.5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 886.7, ALogP 4.04, HBA 23, HBD 2, PSA 290.59, QED 0.14
Compound (SMILES): O=C1c2ccc(OS(=O)(=O)c3cccs3)cc2OC2(CCCCC2)N1Cc1ccccc1
InChIKey: XBCSLRKNSRBEMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant Cannabinoid receptor 2 by GTPgammaS binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.58, ALogP 5.21, HBA 6, HBD 0, PSA 72.91, QED 0.48
Compound (SMILES): CCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccsc2)CC1
InChIKey: AWQSFBWLDFPCKC-QRTMHTFLSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 (unknown origin) expressed in PBMC derived PHA-activated T-lymphocyte cells incubated for 5 days by manual patch clamp method
Measurement: IC50 = 26.12 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.57, ALogP 4.5, HBA 5, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): Fc1cc(-c2noc(C(F)(F)F)n2)ccc1Cn1cnc2c(Cl)ncnc21
InChIKey: IWJZHUXRXIPHQM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using trifluoroacetyl lysine as substrate
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 398.71, ALogP 3.74, HBA 7, HBD 0, PSA 82.52, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCC(C(=O)N/N=C3\C(=O)Nc4ccc(Cl)cc43)CC2)cc1
InChIKey: XDMGHLCLSZKYQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 518.98, ALogP 1.11, HBA 7, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): Clc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1-c1ccccc1
InChIKey: DDWKSKOIUFTISL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P57078
Assay: Inhibition of N-terminal polyHis-tagged human RIPK4 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.88, ALogP 6.3, HBA 5, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(N)c4)cc23)cc(OC)c1OC
InChIKey: LHENUVGFTXUWFQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using MBP as substrate in presence of ATP by microplate reader analysis
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 390.44, ALogP 4.21, HBA 6, HBD 2, PSA 95.28, QED 0.5
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)Nc3ccccc3S(N)(=O)=O)c(C)n2)cc1
InChIKey: BHEXZFRNIHDPAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7181 nM (pChEMBL 5.139999866485596)
Descriptors: MW 396.47, ALogP 3.66, HBA 4, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2/C=C\P(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: ZKWIHCLAWIBCNH-KAVVHKOKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R71H/G230A/R293Q mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 658.41, ALogP 0.9, HBA 17, HBD 4, PSA 259.99, QED 0.22
Compound (SMILES): N#CC1(Nc2ccccc2)CCN(CCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: HNIHOYJSSVAYLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by stop-flow method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 384.51, ALogP 2.35, HBA 5, HBD 2, PSA 99.22, QED 0.8
Compound (SMILES): CC1CCN(C)c2c(F)cnc3cc(F)c(nc23)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: ZWZYAJQDNYIAOM-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 398.37, ALogP 2.54, HBA 7, HBD 1, PSA 88.93, QED 0.49
Compound (SMILES): c1cc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)ccn1
InChIKey: RFBTZGLATUOQMR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 355.43, ALogP 5.05, HBA 6, HBD 1, PSA 63.59, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)ccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GJPDXQPYCIEBDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 777.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 416.89, ALogP 4, HBA 4, HBD 3, PSA 114.18, QED 0.6
Compound (SMILES): CC1(C)NC(=O)c2ccc3cc2N1CCCOc1ccnc2[nH]c(=O)n-3c12
InChIKey: ZKMXMSATAIWGAR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.39, ALogP 1.78, HBA 6, HBD 2, PSA 92.25, QED 0.63
Compound (SMILES): Cn1cnc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)c1
InChIKey: PUWIRUHBWKEXJH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal polyHis-tagged human RIPK1 (1 to 321 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.88, ALogP 5.04, HBA 7, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): Cn1cc(CCN2CCN(c3cnc(C(=O)Nc4cc(-c5cccs5)ccc4[N+](=O)[O-])cn3)CC2)c2ccccc21
InChIKey: MFTKPXOLBJFZOA-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 567.68, ALogP 5.22, HBA 9, HBD 1, PSA 109.43, QED 0.2
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ncc[nH]3)n21
InChIKey: IIHNIPMYEGRKDY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: High-Throughput Screening Assay: The HTb-PARP-1 positive clones were obtained using the full-length PARP-1 plasmid, through PCR amplification, enzyme digestion, ligation, and transformation into DH5a. The plasmids were extracted and determined by enzyme digestion, and then transformed into DH10Bac. Bacmid/PARP is determined by PCR and sequencing. TNI was transfected, the viruses were collected, and cells were lysed. PARP-1 protein was purified by affinity chromatography and determined by Western blotting. A plate was coated by substrate histone, NAD+ and DNA, as well as expressed PARP-1 enzyme, was placed into 96-well plate reaction system. Various reaction conditions were optimized and ultimately determined. The product PAR was reacted with PAR monoclonal antibody, and then a secondary antibody was added. T
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 484.5, ALogP 2.85, HBA 7, HBD 2, PSA 125.45, QED 0.4
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
InChIKey: VDXHEWJPOVXENE-DRYZDSLUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 407.88, ALogP 2.33, HBA 7, HBD 3, PSA 96.09, QED 0.64
Compound (SMILES): Cc1nc(-c2cccs2)ccc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PSULIIOEENHBAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 388.47, ALogP 3.41, HBA 5, HBD 3, PSA 114.18, QED 0.64
Compound (SMILES): COc1cnc(C(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cn1
InChIKey: UBWAUTABJJENEJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 421.59, ALogP 5.05, HBA 4, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)Nc3cc(Br)ccc32)C1
InChIKey: OJGHFPJPKJMUCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 577.46, ALogP 1.61, HBA 7, HBD 4, PSA 163.06, QED 0.38
Compound (SMILES): CC1CCC(C)Oc2ccnc3[nH]c(=O)n(c23)-c2nc(c(C(N)=O)cc2F)O1
InChIKey: NHUUGFXCEGPDQR-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 387.37, ALogP 1.68, HBA 7, HBD 2, PSA 125.12, QED 0.65
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(Br)cc(OS(C)(=O)=O)c3)c2cc1OCCOC
InChIKey: UAJDINBANMOSDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 542.41, ALogP 3.52, HBA 10, HBD 1, PSA 118.1, QED 0.27
Compound (SMILES): NCc1ccc(Nc2ncnc3cc(C(=O)NC4CCNC4)ccc23)cc1
InChIKey: HCZYJFRATUCCSD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Displacement of 3H-SAM from SUV39H1 (unknown origin) using biotinylated-histone H3 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 362.44, ALogP 1.92, HBA 6, HBD 4, PSA 104.96, QED 0.55
Compound (SMILES): O=c1ccn2c3nc(ccc13)-n1c(=O)[nH]c3nccc(c31)OCCCC2
InChIKey: MKBCGFUOIUKVIQ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of 1 mM ATP
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 349.35, ALogP 1.6, HBA 7, HBD 1, PSA 94.8, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(C)n2)cc1
InChIKey: OWFQXJDPUXLOOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 130.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 424.53, ALogP 3.38, HBA 4, HBD 3, PSA 114.18, QED 0.56
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2Cl)cc(-c2c[nH]c3ccccc23)[nH]c1=O
InChIKey: CKVXYSBVFGGCGL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin)
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 380.23, ALogP 5.37, HBA 2, HBD 2, PSA 72.44, QED 0.49