lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O
InChIKey: KAFVDFYVWBASDD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1647.98 nM (pChEMBL 5.78000020980835)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1
InChIKey: YMBXEBSSLRFPOM-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by fluorescence plate reader analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.84, ALogP 2.83, HBA 7, HBD 2, PSA 121.98, QED 0.67
Compound (SMILES): Cc1cn([C@H]2C[C@@H](n3cc(COC(=O)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QUZPAHPBEBDURD-BRWVUGGUSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B by stopped-flow CO2 hydration assay
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 506.5, ALogP -1.04, HBA 12, HBD 3, PSA 201.49, QED 0.33
Compound (SMILES): O=C(O)CCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: MPALXKOTYONGSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by TR-FRET based Adapta assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 419.39, ALogP 1.87, HBA 9, HBD 2, PSA 118.29, QED 0.59
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cnn(C)c3)nc2n1C
InChIKey: QQIQPTYOVZSTDB-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 351.42, ALogP 1.89, HBA 9, HBD 2, PSA 113.61, QED 0.74
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CCCCNCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)c1O
InChIKey: ASFIQZWALJTDCY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 649.28, ALogP 5.65, HBA 6, HBD 3, PSA 94.14, QED 0.17
Compound (SMILES): CC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: SYONIANMTRUMEL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 in HFL1 cells assessed as inhibition of EC80 S1P-induced IL8 release incubated for 16 to 24 hrs in presence of 2% HSA by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.9, ALogP 3.72, HBA 7, HBD 1, PSA 98.72, QED 0.46
Compound (SMILES): O=C(Cc1ncc[nH]1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NHRHCPPWGBUABG-OIUZVZFJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cells in presence of U50488 incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)o1
InChIKey: KLJDXFGQVZGHIH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H] NECA from human recombinant A3 receptor expressed in HeLa cells incubated for 180 mins by radioligand binding competition assay
Measurement: Ki = 2964 nM (pChEMBL 5.53000020980835)
Descriptors: MW 322.33, ALogP 1.64, HBA 8, HBD 1, PSA 104.24, QED 0.6
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3nc(Nc4ccccc4OC)ncc3Cl)[nH]c12
InChIKey: FWFZHVUNVPMLSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced phosphorylation of wild type EGFR in human NCI-H1975 cells preincubated for 120 mins followed by EGF stimulation and measured after 10 mins by ELISA
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 492.97, ALogP 3.67, HBA 6, HBD 3, PSA 112.24, QED 0.47
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCNC)c2nc(N)ncc2c1
InChIKey: XYMDXRUKEZEIRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 355.42, ALogP 2.92, HBA 6, HBD 4, PSA 96.09, QED 0.51
Compound (SMILES): CN(CCO)c1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIKey: FZIPVCYYDYBQOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Displacement of K5 tracer from full length C-terminal NanoLuc fused human STK4 expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 302.76, ALogP 2.71, HBA 4, HBD 2, PSA 65.04, QED 0.78
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc(-c2cccnc2)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: OWFYSQZTVWTQKY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of HSD17B10 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.43, ALogP 4.98, HBA 3, HBD 2, PSA 74.85, QED 0.45
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCN(C)C)ncc2c1
InChIKey: WAUZCJHXYOESCD-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.55, ALogP 3.86, HBA 7, HBD 4, PSA 93.54, QED 0.36
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2ccccc2S(N)(=O)=O)nc1C
InChIKey: LMNMDYFCZWVRRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 544.6 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.39, ALogP 1.69, HBA 5, HBD 3, PSA 127.07, QED 0.79
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3C(=O)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: CMIJBZNOFVQKMV-DURWQBQJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma 1 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)(S)O[C@H]2[C@H]1F
InChIKey: IAOSONHXVQMOMS-WLDRUBBVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3ccc(S(N)(=O)=O)cc3)c(C#N)c(-c3ccc(C)cc3)n2)cc1
InChIKey: RWZNIWYTABAYRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 545.65, ALogP 4.7, HBA 9, HBD 2, PSA 148.06, QED 0.17
Compound (SMILES): COc1ccc(-c2ncc(/C=C/C(=O)NO)s2)cc1
InChIKey: WYBKIGFJGCLTQB-VOTSOKGWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length recombinant human C-terminal His tagged HDAC8 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-GlyLys (Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 276.32, ALogP 2.34, HBA 5, HBD 2, PSA 71.45, QED 0.51
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCCc2cnc[nH]2)n1
InChIKey: IJQKEUUDXLTMOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.25, ALogP 3.43, HBA 7, HBD 3, PSA 96.34, QED 0.52
Compound (SMILES): COc1cc(OC)c(NC(=O)Cc2nn(CC(=O)O)c(=O)c3ccccc23)cc1Cl
InChIKey: DUDPCONXMQGBNG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 431.83, ALogP 2.33, HBA 7, HBD 2, PSA 119.75, QED 0.59
Compound (SMILES): COc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1OC
InChIKey: KTRYMHRWJYJLMG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.48, ALogP 2.65, HBA 7, HBD 2, PSA 88.61, QED 0.8
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1
InChIKey: OOSFLRHKSBTYIX-FVQHAEBGSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 407.49, ALogP 3.98, HBA 6, HBD 4, PSA 96.09, QED 0.52
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCCCCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: HTAAFDMUMXKSNA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-CHO cell membrane incubated for 3 hrs followed by compound washout and further incubated for 4 hrs with radioligand by microbeta scintillation counting method
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 755.92, ALogP 5.52, HBA 10, HBD 3, PSA 213.78, QED 0.04
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: AEUPTFPGPNPFKY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 284.55 nM (pChEMBL 6.550000190734863)
Descriptors: MW 562.8, ALogP 7.19, HBA 4, HBD 1, PSA 42.58, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2CCO)cc1
InChIKey: UEDHBSMZUFBJAV-SFHVURJKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 403.5, ALogP 1.04, HBA 5, HBD 2, PSA 103.94, QED 0.75
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[nH]c1
InChIKey: KFYSNBJEMOGYLQ-PDTFPAPYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 435.52, ALogP 2.08, HBA 5, HBD 4, PSA 97.82, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN[C@H](CCO)C2)cc1
InChIKey: ICYLNMSMBLVLBJ-LLVKDONJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 313.38, ALogP -0.87, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NGTBYLLVBXHJSP-ZOEZQVHQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Inhibition [125I]-[Nle75,Tyr77][Pyr1]-Ape13 binding to YFP-tagged human APJ D32A mutant expressed in HEK293 cell membranes incubated for 1 hr by scintillation counting method
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1165.4
Compound (SMILES): CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O
InChIKey: ABIBJNNJHQWDGO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2272.48 nM (pChEMBL 5.639999866485596)
Descriptors: MW 368.48, ALogP 4.88, HBA 4, HBD 1, PSA 31.4, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: QAXKNGODUAVCKD-UXBASLOYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16-23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1949.35
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: UASVVPMMWLZVOY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant His-tagged human FGFR4 expressed in baculovirus expression system using Tyr04 peptide as substrate preincubated in assay buffer for 15 mins followed by ATP addition measured after 90 mins by FRET based Z'-LYTE assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 449.39, ALogP 3.1, HBA 7, HBD 1, PSA 117.44, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCC(O)CC2)cc1
InChIKey: CFXFHVGCTLQYSO-FQEVSTJZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Plate-Based Time-Resolved Fluorescence Energy Transfer (TR-FRET) Assays: Determine the binding ability of BRD4 compounds to bromodomains of BRD2 and BRD4. 96 well plate based commercial TR-FRET Assay kits (Cayman Chemical, Ann Arbor, Mich.) were used to determine the binding ability of tested BRD4 inhibitors to the BRD4 bromodomains (BD) using the two recombinant BRD4 BDs using time-resolved fluorescence energy transfer (TR-FRET) assays. A series concentrations of BRD4 inhibitors from 0.01 nM to 100 ��M for 24 hours and were added into 96 well test plate and mixed with other reaction components based on the instructions from vendor followed by incubation 1 h at room temperature. The commercially available BRD inhibitor JQ1 was used as the positive control. The plate were read in time-resolved format by exciting the sample at 340 nm and reading emissions at 620 and 670 nm, using a 100 ��s delay and a 500 ��s window at a Tecan M1000 pro reader. A plot of the TR-FRET ratio (670 nm emission/620 nm emission0 versus inhibitor concentration on semi-log axes results in a sigmoidal dose-response curve typical of competitive assays.
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 526.58, ALogP 3.96, HBA 5, HBD 3, PSA 101.98, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: LAHACCBCOVQCEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 489.6 nM (pChEMBL 6.309999942779541)
Descriptors: MW 359.33, ALogP 3, HBA 3, HBD 3, PSA 101.29, QED 0.79
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: DZRIVOQHNGLBGP-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.5, ALogP 3.39, HBA 10, HBD 3, PSA 155.18, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: OWQJOMJUQSWFOD-CIPWDXRLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by whole-cell QPatch HT assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 3570.31
Compound (SMILES): COc1cccc(C(=CCNCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2cccc(OC)c2)c1
InChIKey: DOWWARCXHKBRSK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 554.56, ALogP 6.63, HBA 5, HBD 1, PSA 36.97, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)OCS[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@@](=O)(SCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIKey: AHDOYBXQIUSLFF-QBBSVUFPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 922.82, ALogP 4.9, HBA 24, HBD 2, PSA 281.36, QED 0.14
Compound (SMILES): O[C@H]1COC[C@H]1N1CC[C@@H](c2cc3nc(Nc4cnn([C@@H]5CC5(F)F)c4Cl)ncc3cc2Cl)[C@H](F)C1
InChIKey: JCYBYWFFRFKLHB-FYTJDIJESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of tachykinin NK1 receptor (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 543.38, ALogP 4.34, HBA 8, HBD 2, PSA 88.33, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc5c(c4)CC(CC4CCN(Cc6ccccc6)CC4)C5=O)CC3)c2c1
InChIKey: AYUHQCVJVHIHCA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-HT reuptake by spectrophotometric analysis
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 571.77, ALogP 6.06, HBA 5, HBD 1, PSA 66.37, QED 0.28
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc([C@@H]5CCCO5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: PVULNZOSBJJNKR-WYXMULISSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin) using biotinylated RNA (UCUGGACUAAA-biotin) and 3H-SAM as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation counter analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 494.53, ALogP 3.13, HBA 10, HBD 3, PSA 129.57, QED 0.37
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ccco3)on2)cn1
InChIKey: LMTXUPFJHOIWKY-NSHDSACASA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 484.36, ALogP 6.03, HBA 6, HBD 1, PSA 86.09, QED 0.35
Compound (SMILES): CCc1cc(NCCOC)c2ccc(CCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: DFXFRQUITNWGIK-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14 (unknown origin) using biotinylated RNA (UCUGGACUAAA-biotin) and 3H-SAM as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by scintillation counter analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 547.67, ALogP 4.75, HBA 10, HBD 2, PSA 121.59, QED 0.24
Compound (SMILES): COc1cc(Nc2nc(C)cc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIKey: BJVQXSHZMUFJBQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Affinity Biochemical interaction: (Enzymatic assay (Eurofins)) EUB0001049a CLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.39, ALogP 4.27, HBA 8, HBD 1, PSA 86.46, QED 0.51
Compound (SMILES): Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(F)cc5)C4)no3)c(=O)c21
InChIKey: KVSPYEYQFMGJNK-GXTWGEPZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay (15 minutes): The IC50 (effective concentration) of compounds on the human TRPA1 channel was determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 10 minutes or 90 minutes at room temperature prior to adding agonist. Following this incubation, about an EC80 concentration of cinnamaldehyde (75) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.38, ALogP 1.95, HBA 9, HBD 0, PSA 100.86, QED 0.52
Compound (SMILES): CCN(CC)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: JUPRNJZZVNJLBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 374.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 271.34, ALogP 1.21, HBA 3, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCc1ccccc1
InChIKey: SEKKMNPMGCPQHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red based stopped flow CO2 hydration assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 330.37, ALogP 1.11, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OCCN(C)C)c3ccccc3)s2)cc1OC
InChIKey: NPCLLJJNGJAEPS-NPHAVVRNSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 688.63, ALogP 5.78, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4CCCCC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SMSOEZUYBOCTCT-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 580.74, ALogP 4.44, HBA 8, HBD 2, PSA 124.6, QED 0.4
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
InChIKey: AFCWMWBOATWMJV-KHOVPCMASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 720.65, ALogP 6.25, HBA 9, HBD 1, PSA 113.27, QED 0.1
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2cc3n(c2)C(=O)N([C@H](CO)c2cccc(Cl)c2)C3)n1
InChIKey: VXOKMSNYMXNIAX-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 484.35, ALogP 4.25, HBA 8, HBD 2, PSA 101.1, QED 0.42
Compound (SMILES): NCCCCN(C[C@H]1Cc2cccnc2CN1)[C@H]1CCCc2cccnc21
InChIKey: SASWWPISKHTFAO-CTNGQTDRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.53, ALogP 2.61, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): C#CCNC(=O)C12CCC(c3nc4c(=O)n(CCCC)c(=O)n(CCC)c4[nH]3)(CC1)CC2
InChIKey: HPGLNKYCDIIEST-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-CHO cell membrane incubated for 3 hrs followed by compound washout and further incubated for 4 hrs with radioligand by microbeta scintillation counting method
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.56, ALogP 2.44, HBA 6, HBD 2, PSA 101.78, QED 0.62
Compound (SMILES): O=C(O)c1cnc(SCc2ccccc2)[nH]c1=O
InChIKey: FZQGMHMSZJMNOX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human N-terminal His6-tagged KDM4A (M1 to L359 residues) expressed in Escherichia coli using H3K9(Me3) as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 262.29, ALogP 1.76, HBA 4, HBD 2, PSA 83.05, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JBVPOLBOSKNBGA-IDPGMKSWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 15 mins by ELISA
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1150.79
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: KOZVCGWLUOIURC-HSPIWKBPSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha2beta4 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential preincubated for 5 mins followed by Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1423.61
Compound (SMILES): Cn1cc(Nc2ncc3cccc(NC4CCNCC4)c3n2)cn1
InChIKey: SJNLXXVIZURMKY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins in presence of ATP by FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.4, ALogP 2.27, HBA 7, HBD 3, PSA 79.69, QED 0.68
Compound (SMILES): Cc1cnc(Nc2ccncc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: KMIGNKVPSGYGNX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 338.42, ALogP 2.03, HBA 6, HBD 2, PSA 83.04, QED 0.89
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C(=O)NC2CCNCC2)cc1)NO
InChIKey: JEKIGUMFKBKJDP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Tosyl-Gly-ProLys(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 390.48, ALogP 1.95, HBA 5, HBD 5, PSA 119.56, QED 0.24
Compound (SMILES): Cn1cc(-c2cnc(N)nc2-c2ccco2)ccc1=O
InChIKey: KLQQNDZPIWTDSO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H] NECA from human recombinant A3 receptor expressed in HeLa cells incubated for 180 mins by radioligand binding competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 268.28, ALogP 1.68, HBA 6, HBD 1, PSA 86.94, QED 0.76
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2[nH]c(N)nc(=O)c2c1
InChIKey: RUTIMVOEBJJVFP-VIFPVBQESA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins in presence of ATP by FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.4, ALogP 2.37, HBA 6, HBD 5, PSA 124.26, QED 0.47
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccc(Br)cc2)nc(Nc2cccc(S(N)(=O)=O)c2)c1C#N
InChIKey: WPIHMGHHYBVGPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.27 nM (pChEMBL 8.029999732971191)
Descriptors: MW 546.47, ALogP 4.6, HBA 8, HBD 2, PSA 138.83, QED 0.24
Compound (SMILES): COc1cc(C#Cc2cnc(NC(=O)N3CCCc4cc(CN5CCN(C)CC5=O)c(C=O)nc43)cc2OC(C)C)cc(OC)c1
InChIKey: COIQBHDDMAVQSA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 626.71, ALogP 3.75, HBA 9, HBD 1, PSA 126.43, QED 0.29
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cnccn1
InChIKey: PQBCXGGOPHGSSS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 3.25, HBA 7, HBD 1, PSA 110.2, QED 0.49
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3[nH]2)cc1
InChIKey: LFXDFXFTOFPLSX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 185.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 429.32, ALogP 3.5, HBA 3, HBD 4, PSA 86.02, QED 0.34
Compound (SMILES): Cn1cc(Nc2nccc(N3CCC4(CCNC4=O)CC3)n2)cn1
InChIKey: JEFDPWLFTMLOIM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 1.06, HBA 7, HBD 2, PSA 87.97, QED 0.88
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(Br)c4ccccc34)c3c(N)ncnc32)CC1
InChIKey: UGPVHLGNDBDCEC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 (445 to 753 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 548.49, ALogP 4.49, HBA 7, HBD 1, PSA 93.17, QED 0.26
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
InChIKey: PVNSNCSGKMVGSM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated for 60 mins using microplate reader analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 451.51, ALogP 4.01, HBA 8, HBD 3, PSA 109.89, QED 0.18
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(N)(=O)=O)c3ccccc3C2(C)C)c2cc(S(=O)(=O)[O-])ccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GGTZZVOWEZGCKD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at NlucN/mini-Gi protein-fused human H2R stably expressed in HEK293T cells assessed as induction of mini-Gi protein recruitment using furimazine as substrate measured for 45 mins by luminescence assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1021.39
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccc(C(=O)O)cc2)nc1C
InChIKey: CLRMEXVRQHFWCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 19727.6 nM (pChEMBL 4.710000038146973)
Descriptors: MW 285.3, ALogP 2.35, HBA 4, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)ccc(OC2CC2)c1C#N
InChIKey: NPDLTEJUJAIWHQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 430.44, ALogP 3, HBA 7, HBD 2, PSA 122.61, QED 0.5
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIKey: XZQSPHYHBYGJPB-MRXNPFEDSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human CREBBP
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.53, ALogP 3.41, HBA 5, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): CC(C)(C)/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RRYVYJBYWHJEKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1R expressed in CHO-K1 cell membrane assessed as increase in [35S]GTPgammaS binding
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 597.11, ALogP 5.42, HBA 3, HBD 1, PSA 103.72, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): O=C(CCCCCCNc1nn2c(=O)c3cc(Cl)ccc3nc2c2ccccc12)NO
InChIKey: JYQTYKUWPAENQB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 439.9, ALogP 3.92, HBA 7, HBD 3, PSA 108.62, QED 0.13
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIKey: CIIVXOPXIKFBCK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 400.39, ALogP 5.18, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): COc1cc2c(c3c1OCOC3)C[C@H]1c3c(cc4c(c3OC)OCO4)CC[N+]1=C2.O=C([O-])C(F)(F)F
InChIKey: WOKLQUJIDOKIQH-NTISSMGPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.42, ALogP 2.58, HBA 6, HBD 0, PSA 58.39, QED 0.73
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)n2)cn1
InChIKey: LJSVDEOHWCABIZ-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): O=c1[nH]c2sccc2c2cc(OCc3ccccc3)ccc12
InChIKey: DQIYFADDZCXPMK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (873 to 1161 residues) (unknown origin) expressed in Escherichia coli by fluorescence based assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 307.37, ALogP 4.32, HBA 3, HBD 1, PSA 42.09, QED 0.61
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cc3ccc(F)cc3s2)CN1CCCc1noc2cc(F)ccc12
InChIKey: UHSHPGFICACACL-KSSFIOAISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 491.59, ALogP 4.69, HBA 6, HBD 1, PSA 75.44, QED 0.41
Compound (SMILES): O=C(O)c1ccc2cc(CNC(=O)c3cnn4cccnc34)oc2c1
InChIKey: XDPIWMFZKJYEJL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to 341 residues) assessed as induction of protein dimerization incubated for 1 hr by time resolved FRET-based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cccc(Cl)c2)CN1CCCc1noc2cc(F)ccc12
InChIKey: OXHUEWKMPMINSU-YOEHRIQHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 451.95, ALogP 3.99, HBA 5, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): Cl.O=C(CCc1cccs1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: TWVYEYVFQIXGKT-NCFDXLCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Partial agonist activity at mouse mu opioid receptor expressed in CHO cell membranes incubated for 1.5 hrs by [35S]GTPgammaS binding based liquid scintillation counting method
Measurement: EC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 480.63, ALogP 3.14, HBA 6, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(c2ccccc2)C1=O
InChIKey: KCNQCLLNZNTDNL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293-A cells assessed as ERK phosphorylation level incubated for 5 mins by ELISA assay
Measurement: EC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 374.24, ALogP 3.38, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1
InChIKey: KTOAMCQQWXLGKV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 412.88, ALogP 4.66, HBA 6, HBD 0, PSA 52.3, QED 0.49
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1NCC(C)C(=O)N3)CCC2
InChIKey: ITTYEDHGQJPMFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 422.53, ALogP 3.27, HBA 5, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccncc2)cc1
InChIKey: BPQZRZMRZIBNIC-OWOJBTEDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 240.26, ALogP 2.37, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: LQSBLCJRMGSWBZ-XVJUZEHKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled PGC-1 coactivator recruitment incubated for 30 mins measured by TR-FRET assay
Measurement: IC50 = 125.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 642.8, ALogP 7.39, HBA 5, HBD 5, PSA 127.34, QED 0.05
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(C)c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1
InChIKey: VGBZVXNIRCSRBK-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)-6His) and PI3Kα, β, δ (6-His(p110-p85α)) was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at R.T. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kα, β, γ or 0.6 nM PI3Kδ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM for δ or γ and 33 μM for a or 1) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of enzyme for 15 min prior to the addition of 2 μl substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter. All additions were followed by a short centrifugation step.
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 525.66, ALogP 4.37, HBA 8, HBD 2, PSA 121.36, QED 0.47
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1
InChIKey: PHVGAEJTLZFYTO-UQIPPQJZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of full length N-terminal GST fused human CDK7 (1 to 346 residues)/CyclinH (1 to 323 residues)/ MAT1 (1 to 309 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 90 mins by EZ reader method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 516.62, ALogP 4.3, HBA 8, HBD 2, PSA 97.54, QED 0.52
Compound (SMILES): CC(C)CNc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: WQWJYCUSYLZSRV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 4.14, HBA 6, HBD 2, PSA 100.11, QED 0.44