lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Oc2c(-c3ccc(F)cc3C(C)(C)F)sc3c2ccc2[nH]ncc23)ccc1OC1CN(CCCF)C1
InChIKey: VCVOFEJTZMKBIL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 581.66, ALogP 8.01, HBA 6, HBD 1, PSA 59.61, QED 0.18
Compound (SMILES): CC(C)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)c(F)c1
InChIKey: LOIMQHCDULVCMZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 569.62, ALogP 8.14, HBA 5, HBD 1, PSA 50.38, QED 0.18
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC(c1ccccc1)C(=O)N2c1ccc(F)cc1
InChIKey: ROEPZBMDDYZAQO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 412.44, ALogP 4, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C1(CC1)C2
InChIKey: JZJOXLSYULKNLW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity in human GPBAR1 assessed as increase in intracellular cAMP level
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.41, ALogP 7.58, HBA 6, HBD 1, PSA 94.68, QED 0.26
Compound (SMILES): CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC(F)(F)F)ccn3)ccc21
InChIKey: VQFPMVKAMVDQNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 590.6, ALogP 5.75, HBA 7, HBD 0, PSA 74.03, QED 0.26
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3Cl)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: HIJPUOORVPJTSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 530.43, ALogP 4.84, HBA 5, HBD 2, PSA 111.38, QED 0.36
Compound (SMILES): N#C[C@H]1C[C@H]1c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12
InChIKey: FTIBNGABJNFFAI-HTRCEHHLSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A receptor (unknown origin) by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.78, ALogP 4.32, HBA 7, HBD 0, PSA 75.98, QED 0.54
Compound (SMILES): COc1cc(F)c(-c2noc(-c3cc(Cl)ccc3-n3cncn3)n2)c(F)c1OC
InChIKey: YYMDDWPLXXFBDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 419.78, ALogP 3.93, HBA 8, HBD 0, PSA 88.09, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCCCCCCNC(=O)CC67CC8CC(CC(C8)C6)C7)CC5)cc4OC)nc32)c1
InChIKey: SWZQWGOUQCGYPO-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Induction of AKT3 degradation in human NCI-H1975 cells assessed as reduction in AKT3 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 899.24, ALogP 10.49, HBA 10, HBD 3, PSA 133.72, QED 0.05
Compound (SMILES): N#Cc1c(N)ncnc1N1[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)C[C@@H]2CCCC[C@@H]21
InChIKey: HVMRAIAYLDLLOC-RWGOJESNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.97, ALogP 5.07, HBA 8, HBD 1, PSA 113.72, QED 0.39
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(CF)coc2-1
InChIKey: OBNASLQOUDTCSR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 324.31, ALogP 3.67, HBA 4, HBD 0, PSA 64.35, QED 0.75
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4cccnc43)[C@H](C)C2)cn1
InChIKey: XBJUPTBJVOMJCO-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.55, ALogP 3.5, HBA 10, HBD 0, PSA 102.16, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)CN2CCC(OCc3ccc(F)c(F)c3)CC2)ccc1F
InChIKey: ZMDOBTILJRLEOG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 392.42, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)CCC1(CCc2cc(C(=O)O)ccc2O1)O3
InChIKey: BWUCHLRCLVDMCC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at RXRalpha (unknown origin) using fluorescein-D22 as substrate by fluorescence polarization assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.52, ALogP 5.78, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(NCCC(N)=O)ccnc2cc1OCCCN1CCCC1
InChIKey: RJXNYIVGMQXAMD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as effect on H3K9 methylation by cell based assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 372.47, ALogP 2.4, HBA 6, HBD 2, PSA 89.71, QED 0.62
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1
InChIKey: UGQHQMRKUBNIKT-PMPSAXMXSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.43, ALogP 1.01, HBA 5, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(N)c3)ccc21
InChIKey: FVRFBJXYMDMPKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 19840 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.41, ALogP 1.54, HBA 6, HBD 3, PSA 133.1, QED 0.65
Compound (SMILES): COc1cc(N2CCC3(CNC3)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: QMBIDGUSHCKLRN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 512.98, ALogP 4.67, HBA 8, HBD 3, PSA 91.41, QED 0.39
Compound (SMILES): CCNC(=O)c1cncc(-c2cnn3cc(-c4cnn(CC)c4)c(O[C@H]4CCOC4)nc23)c1
InChIKey: CCVQDAVSKDENJO-SFHVURJKSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61851
Assay: Inhibition of TEL-FGFR3 in mouse BaF3 cells incubated for 125 mins by plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.5, ALogP 2.59, HBA 9, HBD 1, PSA 108.46, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)c2oc(-c3cccnc3)nc21
InChIKey: DOYPPVCQHGJUBC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1 (unknown origin) using Ub-Rho measured after 0.5 to 3 hrs
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 276.25, ALogP 2.51, HBA 5, HBD 0, PSA 73.06, QED 0.53
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: HOPVYENWJZJIIK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 27250 nM (pChEMBL 4.570000171661377)
Descriptors: MW 602.71, ALogP 6.18, HBA 9, HBD 3, PSA 141.87, QED 0.09
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCN)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: OGLREAITVXTJOM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 (unknown origin) histone methyltransferase activity
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 553.08, ALogP 4.12, HBA 6, HBD 4, PSA 116.72, QED 0.25
Compound (SMILES): N#Cc1cnc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: JKXDDWZJDSDXQN-KNBMTAEXSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 assessed as reduction in decatenation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.5, ALogP 1.53, HBA 10, HBD 2, PSA 151.47, QED 0.53
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: HYUYPRCNYZAMAT-UHFFFAOYSA-N
Target: Group IIE secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZK7
Assay: Inhibition of human group IIE phospholipase A2 expressed in Escherichia coli BL21 cells incubated for 10 to 20 mins cells by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.47, ALogP 3.64, HBA 5, HBD 2, PSA 111.1, QED 0.32
Compound (SMILES): CCCCCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: SSXSSAXKALKXRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 397.52, ALogP 3.66, HBA 7, HBD 2, PSA 111.38, QED 0.47
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1C
InChIKey: MWQLICNQHCLBLQ-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.36, ALogP 2.97, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C(NO)c1cnc(N2CCC(NC(=O)c3cnc(-n4cccn4)nc3O)CC2)nc1
InChIKey: WXBFFCPFJFYHFX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using trypsin and Ac-peptide as substrates
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.41, ALogP -0.32, HBA 11, HBD 4, PSA 171.28, QED 0.31
Compound (SMILES): O=C1NC(N2CCC(N3CCCCC3)CC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: ZVYDNJFYIGFQFE-ATVHPVEESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 382.46, ALogP 2.19, HBA 6, HBD 1, PSA 66.4, QED 0.79
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: BDVFOXDJOLOAAO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(CC4CCCCC4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: XPTFDLAQWSLOTQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to S1PR3 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 560.67, ALogP 6.5, HBA 5, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): Cc1cc(N)nc(C#CCN2CCN(C)CC2)c1
InChIKey: VWGJRTCMKOXFHS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 43798 nM (pChEMBL 4.360000133514404)
Descriptors: MW 244.34, ALogP 0.57, HBA 4, HBD 1, PSA 45.39, QED 0.73
Compound (SMILES): CC(C)(C)c1noc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)n1
InChIKey: OQHUMCVYLJQAPZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 559.69, ALogP 6.81, HBA 7, HBD 0, PSA 98.15, QED 0.31
Compound (SMILES): CCc1cc(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: PGQUACUIHXEISL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 652.26, ALogP 5.48, HBA 10, HBD 1, PSA 95.83, QED 0.25
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCc3cc(C4CC4NCC4CCNCC4)ccc32)c1
InChIKey: INQKWJDMYNNQIV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 = 38570 nM (pChEMBL 4.409999847412109)
Descriptors: MW 441.6, ALogP 2.89, HBA 5, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nc12
InChIKey: LFHVPNSGFKWKDJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by scintillation counting method
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.65, ALogP 5.05, HBA 5, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1cc(F)c(-c2cccc(S(N)(=O)=O)c2)c(F)c1
InChIKey: CJCHYVKZUQDUIR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 426.45, ALogP 4.04, HBA 4, HBD 2, PSA 101.73, QED 0.51
Compound (SMILES): CC(C)Oc1ccc(-n2cc(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1Cl.[Na+]
InChIKey: ILSFYNZSVPCTDR-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.9, ALogP 3.89, HBA 6, HBD 1, PSA 80.48, QED 0.62
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)OC)C4)cc3)nn2)cc1
InChIKey: VXORWPYPSXABBI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 4.27, HBA 6, HBD 0, PSA 60.25, QED 0.38
Compound (SMILES): CC1(C)COc2ccc3ccccc3c2C1=O
InChIKey: VGYANKWTKNHVMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE assessed as inhibitory constants for binding the free enzyme using S-butyrylthiocholine iodide as a substrate by Cornish-Bowden plot analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 226.27, ALogP 3.44, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: ZJUKTBDSGOFHSH-XQUTYLFXSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2cc[nH]c(=O)c2)CC1)c1ccc(Cl)cc1
InChIKey: ITGRMINRBIKUOR-LJQANCHMSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.93, ALogP 2.46, HBA 4, HBD 2, PSA 68.44, QED 0.78
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: HRYNCLKDKCPYBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 532.09, ALogP 5.25, HBA 7, HBD 2, PSA 72.55, QED 0.35
Compound (SMILES): CCC1NCCc2c1[nH]c1ccc(O)cc21.Cl
InChIKey: VNHMAUFLZFCXNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 216.28, ALogP 2.47, HBA 2, HBD 3, PSA 48.05, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: SEJIWCSXQZTPKM-MPAYVIJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3251.66
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C2CC(=O)c3c(O)cc(OC(=O)N(C)CC)cc3O2)cc1
InChIKey: KNWDCQYJQCVXHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 442.47, ALogP 4, HBA 7, HBD 1, PSA 105.61, QED 0.75
Compound (SMILES): CCN(c1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: MEANNMUKXBLFPH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.39, ALogP 3.22, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)CN3C(=O)Cc4ccccc43)[C@H](C)C2)cn1
InChIKey: SMAFLQUUCFSCKQ-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 546.58, ALogP 3.64, HBA 8, HBD 0, PSA 91.76, QED 0.47
Compound (SMILES): O=C(c1cccc(OC(F)(F)F)n1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccccn23)CC1
InChIKey: SIFMANNOUHDCIV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition In Vito Assay: The investigations on the inhibition of the recombinant TASK-1 and TASK-3 channels were carried out using stably transfected CHO cells. Here, the compounds according to the invention were tested with administration of 40 mM of potassium chloride in the presence of a voltage-sensitive dye for high-throughput screening of potassium channel from Molecular Devices FLIPR Application Note: Measuring membrane potential using the FLIPR membrane potential assay kit on Fluorometric Imaging Plate Reader (FLIPR) systems. The activity of the test substances was determined as their ability to inhibit a depolarization induced in the recombinant cells by 40 mM potassium chloride.
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 515.92, ALogP 4.91, HBA 6, HBD 0, PSA 62.97, QED 0.38
Compound (SMILES): CC1(C)C(=O)CCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
InChIKey: VKCDPZDXEWTIQS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 324.33, ALogP 2.61, HBA 5, HBD 1, PSA 84.58, QED 0.82
Compound (SMILES): CCCCCCNNC(=O)c1cnc(N2CCN(Cc3cn(C)c4ccccc34)CC2)nc1
InChIKey: CNEXZSPQDZODIW-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.6, ALogP 3.11, HBA 7, HBD 2, PSA 78.32, QED 0.37
Compound (SMILES): Nc1cccc(C2(c3ccsc3)CC(O)=C(Sc3ccccc3Cl)C(=O)O2)c1
InChIKey: UHNGEDKMVUGEAD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.95, ALogP 5.74, HBA 6, HBD 2, PSA 72.55, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YHTCNHAIILQSSL-FUWISXPPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 561.44, ALogP 1.89, HBA 10, HBD 4, PSA 143.65, QED 0.32
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: ZOUHWHPRPDJDQE-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.47, ALogP 3.22, HBA 5, HBD 1, PSA 79.6, QED 0.81
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(CC5(C(F)(F)F)CC5)c4)n3)c2)C1
InChIKey: RDHCLVFMADHPEQ-QGZVFWFLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as substrate phosphorylation using coumarin and fluorescein-labeled peptide as substrate incubated for 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 582.55, ALogP 5.55, HBA 7, HBD 2, PSA 96.17, QED 0.35
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1C[C@@H]2CN(c3ncnc4c3[C@H](C)CC(=O)N4)C[C@@H]2C1)c1ccc(Cl)cc1
InChIKey: OWOJTYIGFIFRFV-RDPOXOKHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 497.04, ALogP 3.25, HBA 6, HBD 2, PSA 90.46, QED 0.64
Compound (SMILES): N#CC1(C(=O)N2CC3(CCC(c4cccc5nc(NC(=O)C6CC6)nn45)CC3)C2)CC1
InChIKey: RMQNBYVKJXQSLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 2.87, HBA 6, HBD 1, PSA 103.39, QED 0.82
Compound (SMILES): CC(C)(C)NC(=O)c1ccnc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)c1
InChIKey: RFCPQXPQIFCVHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 555.66, ALogP 5, HBA 6, HBD 2, PSA 118.37, QED 0.34
Compound (SMILES): NCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: MFCVOLWLNXXQFY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of MPO in human HL-60 cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 320.81, ALogP 2.55, HBA 4, HBD 3, PSA 79.6, QED 0.65
Compound (SMILES): Cc1c(COc2ccc(CNCCCCCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: KUCRNNAFMQPIED-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-L1 (unknown origin) by HTRF assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 464.58, ALogP 5.93, HBA 4, HBD 3, PSA 70.59, QED 0.17
Compound (SMILES): O=C(O)CCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: RMMJVDSMRGOUOA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH BacMam transduced HEK293 cells assessed as reduction in 14,15-DHET formation using 14,15-EET as substrate preincubated for 30 mins followed by susbtrate addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 378.56, ALogP 4.85, HBA 2, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): O=C(CCCCCCNC(=O)c1csc(Br)n1)NO
InChIKey: CMOICKYRNDPNQC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC6 expressed inSf9 insect cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.24, ALogP 2.09, HBA 5, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2ccoc2)c1
InChIKey: KGYNDHCZUUPUDB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.49, ALogP 7.37, HBA 7, HBD 2, PSA 75.87, QED 0.26
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CNC(=O)C4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XKONQDZYNDBPBD-SUMWQHHRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 473.54, ALogP 1.66, HBA 7, HBD 3, PSA 134.72, QED 0.52
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1CN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(-c2cssc2=S)cc1
InChIKey: KZSGDXTWOYBDNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4093 nM (pChEMBL 5.389999866485596)
Descriptors: MW 601.75, ALogP 5.66, HBA 9, HBD 1, PSA 132.84, QED 0.11
Compound (SMILES): CC(C)c1ncc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: QLZFYULSUWJNSF-YSHIBNCASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.58, ALogP 3.16, HBA 9, HBD 3, PSA 110.53, QED 0.51
Compound (SMILES): N#Cc1cccc(CNc2ccc3[nH]nc(-c4ccncc4)c3c2)c1
InChIKey: QTRFDOFMNXDTHX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.38, ALogP 4.11, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CJSCFEBBGAGVJI-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using fluorescent peptide Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorogenic assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.54, ALogP 3.76, HBA 4, HBD 2, PSA 55.81, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1CC1
InChIKey: GXSYRAHYTOZOPD-DQKXXYJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 595.72, ALogP 2.16, HBA 6, HBD 6, PSA 162.65, QED 0.17
Compound (SMILES): COc1cc2nc3c(c(N4CCOCC4)c2cc1OC)CCCC3
InChIKey: XAPKYBVMPJHUOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 328.41, ALogP 2.97, HBA 5, HBD 0, PSA 43.82, QED 0.87
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: XYXJLVVKIBEGES-HNNXBMFYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 413.42, ALogP 4.62, HBA 4, HBD 2, PSA 77.24, QED 0.65
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CC[C@H](NC(=O)[C@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-MRVWCRGKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc4cccnc34)CC2)nc2ccccn12
InChIKey: XKFTZAKZMPILFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from 5-HT2AR (unknown origin) expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 2196 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.56, ALogP 3.43, HBA 7, HBD 0, PSA 58.67, QED 0.4
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCCCCCCNC(=O)/N=C(\N)Nc2ccc(-c3sc(N)nc3C)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DELOJSXVQMABAD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 662.85, ALogP 4.85, HBA 8, HBD 8, PSA 236.84, QED 0.06
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@H]5CC[C@](O)(C(F)(F)F)CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: HGSPCVJTIYJJKQ-BMEKPBSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in SDF-1alpha stimulated human whole blood assessed as reduction in phospho-AKT kinase activity preincubated for 1 hr followed by SDF-1alpha stimulation and measured after 2 mins by flow cytometric analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 635.67, ALogP 3.07, HBA 9, HBD 4, PSA 172.02, QED 0.31
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc34)ccc21
InChIKey: AILQJRPKMBKQQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 18460 nM (pChEMBL 4.730000019073486)
Descriptors: MW 490.97, ALogP 4.95, HBA 5, HBD 2, PSA 107.08, QED 0.37
Compound (SMILES): COC1CN(c2cc(NC(=O)c3cccc(-c4cnn(C)c4)n3)c(C(F)(F)F)cn2)C1
InChIKey: KHTCIOWVELAJLF-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as substrate phosphorylation using coumarin and fluorescein-labeled peptide as substrate incubated for 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.41, ALogP 2.98, HBA 7, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCc4ccco4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: IMUMIQGNKAABEB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-xL (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 720.59, ALogP 8.03, HBA 10, HBD 2, PSA 158.6, QED 0.1
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(C)=O)c3)c2n1
InChIKey: SOOCPBLZCOVDIQ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Induction of AKT3 degradation in human NCI-H1975 cells assessed as reduction in AKT3 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 859.17, ALogP 9.55, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): c1ccc2c(Cc3nncn3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: CHUTZBIFVIDRGL-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 306.37, ALogP 2.71, HBA 4, HBD 2, PSA 75.18, QED 0.57
Compound (SMILES): C#CCCCCN1C(=O)C2=C(SC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](CS2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC3=O)C1=O
InChIKey: HRTHPANNFOMYJE-LPRGXNBOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 2230.59
Compound (SMILES): COc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XANZNPICXVINSW-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 446.51, ALogP 2.63, HBA 7, HBD 2, PSA 114.85, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@H](NCc1ccccn1)C(=O)NCc1ccc(CNCCCNC2CCCCC2)cc1
InChIKey: AMGQQWNQWHMPHG-MHZLTWQESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 receptor in human SUP-T1 cells assessed as reduction in SDF-1alpha-stimulated cell migration and measured by CellTiter-96 assay
Measurement: IC50 = 236.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 522.74, ALogP 2.52, HBA 6, HBD 7, PSA 139.98, QED 0.1
Compound (SMILES): COc1ccc(C(=O)Nc2cccc([C@@]3(C)O[C@@H]4CO[C@H]5N4[C@@H]3O[C@]5(C)c3cccc(NC(=O)c4ccc(OC)cc4)c3)c2)cc1
InChIKey: CEFZLJAZLPOVTE-VNCSWJDHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin)
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIKey: RGHLRMNPUGUZEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to RIOK2 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 521.5, ALogP 3.76, HBA 8, HBD 2, PSA 100.96, QED 0.37
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC3(CO)CCOC3)cn2)c1
InChIKey: DFNKRIPGDXQUEM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in Sf9 insect cell membrane using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates assessed as incorporation of [1-14C]decanoyl into triacylglycerol preincubated for 120 mins followed by substrate addition and measured after 40 mins by scintillation counting method
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 437.46, ALogP 2.01, HBA 9, HBD 2, PSA 128.58, QED 0.54
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N(C)C)c(C)[nH]c3c2)ncc1Cl
InChIKey: NQJLJKFROUEMTA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human wild type ALK (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 477.96, ALogP 4.47, HBA 6, HBD 4, PSA 115.04, QED 0.33
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: MPISIZFSGAZROV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 601.18, ALogP 4.21, HBA 10, HBD 3, PSA 114.96, QED 0.33
Compound (SMILES): CCCN(CCCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: LNVXIMZTYRLPDR-UYNIEJFQSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 987.16, ALogP 5.66, HBA 14, HBD 4, PSA 210.58, QED 0.06
Compound (SMILES): CS(=O)(=O)c1cccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)c1
InChIKey: UROWFMUIRALGKF-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492.58, ALogP 3.84, HBA 6, HBD 2, PSA 109.32, QED 0.32
Compound (SMILES): NCCCNCCCCNc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: IWXVPEORISOBQZ-SAIGFBBZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 534.76, ALogP 4.5, HBA 10, HBD 6, PSA 143.76, QED 0.16
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(C(=O)c4ccccn4)CC3)cc2N1
InChIKey: NKPZUJWHJYTWEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea-pig ileum assessed as inhibition of 5HT-induced contraction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.5, ALogP 2.58, HBA 5, HBD 1, PSA 74.77, QED 0.71
Compound (SMILES): CCOc1ccc2[nH]c(Cc3nc4c(c(=O)[nH]c(=O)n4CC)n3Cc3ccccc3)nc2c1
InChIKey: CPISMKNBAXDQEB-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 444.5, ALogP 2.82, HBA 7, HBD 2, PSA 110.59, QED 0.4
Compound (SMILES): O=C(CS(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: HYBHKZKKEGAPOP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 291.33, ALogP 1.63, HBA 4, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): COc1cc(N2CCC3(CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: XQEYPEQDMUAORO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 583.12, ALogP 6.49, HBA 8, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): CCNNC(=O)c1coc(-c2ccc(Br)cc2)c1
InChIKey: HNSSFJBAQLSNOA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 309.16, ALogP 2.96, HBA 3, HBD 2, PSA 54.27, QED 0.85