lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@@H]2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: IVXFXSGHRVGVIZ-HUESYALOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 3402 nM (pChEMBL 5.46999979019165)
Descriptors: MW 860.05, ALogP 8.68, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BEGHAKMSOKSZMH-KRWDZBQOSA-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) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 627.63, ALogP 0.93, HBA 11, HBD 5, PSA 194.77, QED 0.11
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N1
InChIKey: SQLPAOMIOOTHIQ-BIJRFUASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 724.79, ALogP -1.62, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): CN(Cc1cccc(Cn2nnc(-c3ccccc3)n2)c1)C(=O)CN.Cl
InChIKey: BAHWECYFKJZUEZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 120 mins by UV-HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.4, ALogP 1.31, HBA 6, HBD 1, PSA 89.93, QED 0.73
Compound (SMILES): CC(=O)c1c[nH]c2cc3cnccc3cc12
InChIKey: GTMXLVAVGBHUIE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of recombinant rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 210.24, ALogP 2.92, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): Clc1ccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: HIVNTSBODORYCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.93, ALogP 5.29, HBA 3, HBD 3, PSA 59.74, QED 0.42
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CNC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LCXGTBTWPLARED-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 583.72, ALogP 3.75, HBA 9, HBD 3, PSA 122.94, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2cc(=O)oc3cc(OCc4ccc(S(N)(=O)=O)cc4)ccc23)CC1
InChIKey: VTPQQZWWGNKRJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 713.6 nM (pChEMBL 6.150000095367432)
Descriptors: MW 529.62, ALogP 3.07, HBA 8, HBD 1, PSA 132.38, QED 0.48
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCCc1cn(CCCCc2ccc(OC[C@@H](O)CNC(C)C)cc2)nn1
InChIKey: NPRMKSXBLKNJPG-CONSDPRKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as dissociation constant (K) incubated for 90 mins by liquid scintillation analysis
Measurement: Kd = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 579.79, ALogP 3.73, HBA 9, HBD 4, PSA 113.69, QED 0.11
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(NC(=O)CCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: POVGYCDNSJRTOJ-SFHVURJKSA-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) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 641.65, ALogP 1.92, HBA 11, HBD 5, PSA 194.77, QED 0.1
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)N4CCN(C)CC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: FKJMSMIEMANZKC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 709.88, ALogP 3.83, HBA 10, HBD 2, PSA 137.7, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: URFAKYZLKBBOET-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 517.63, ALogP 2.57, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CO)C(C)C)n(C)n3)n2)c1
InChIKey: RNCXFXFWRDSWIB-LJQANCHMSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 2.98, HBA 7, HBD 3, PSA 104.96, QED 0.56
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCC(=O)NO)cc1)(C3)C2
InChIKey: BJRVTERXNKEOEP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 456.59, ALogP 3.96, HBA 4, HBD 5, PSA 119.56, QED 0.23
Compound (SMILES): Cc1c(Nc2c(F)ccc(NS(=O)(=O)CC(C)C)c2Cl)ccc2ncn(C)c(=O)c12
InChIKey: NUWHVUBQNZNCKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 452.94, ALogP 4.18, HBA 6, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2F)cc1OCc1ccc2nonc2c1
InChIKey: CVHGLSHXHMFDJX-UUWRZZSWSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Binding affinity to his-tagged mouse PD-L1 assessed as dissociation constant by SPR analysis
Measurement: Kd = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 735.21, ALogP 5.6, HBA 11, HBD 4, PSA 159.64, QED 0.09
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIKey: VVPLASNFMWLWPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 560.69, ALogP 3.53, HBA 6, HBD 2, PSA 144.07, QED 0.37
Compound (SMILES): O=C1NCCOCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: QLCDRNQWAOWURL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding affinity to C-terminal full length human MST4 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 37580 nM (pChEMBL 4.420000076293945)
Descriptors: MW 339.36, ALogP 1.27, HBA 7, HBD 4, PSA 116.85, QED 0.49
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2Cc2ccccc2)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: ICGBSYRTDZRTKZ-RKAQUQNXSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 37.98 nM (pChEMBL 7.420000076293945)
Descriptors: MW 596.69, ALogP 6.93, HBA 7, HBD 2, PSA 109.34, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2ccccc2F)c(Cl)cc1Cl
InChIKey: PTSSRCLUKIZJHM-FBCYGCLPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 391.21, ALogP 2.97, HBA 5, HBD 1, PSA 98.82, QED 0.49
Compound (SMILES): N=C(N)NCCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: DQKLJMOCCRWNIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.78, ALogP 2.25, HBA 3, HBD 3, PSA 83.9, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ncc(CNc3ccccc3)s2)cc1
InChIKey: JZPSEMSTEACWBZ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.56, ALogP 4.52, HBA 6, HBD 4, PSA 109.14, QED 0.29
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cc1ccc(C(=O)NO)cc1F
InChIKey: OVOYFFMFJBJCRU-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal his-tagged human recombinant HDAC3 (1 to 428 residues)/N-terminal GST-tagged human recombinant NCOR2 (395 to 489 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 441.5, ALogP 3.28, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): O=C1NCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: XBWKVZHZUZNMJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.39, ALogP 2.42, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): COC(CF)COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIKey: SAMIYVQLNQQZGC-CFMCSPIPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using Ala-Pro-paranitroanilide as chromogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.42, ALogP 2.09, HBA 6, HBD 1, PSA 104.55, QED 0.66
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(CCNC(=N)N)nn3)CN2C1=O
InChIKey: HNVXASMBDVOKKN-SQASVEABSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1243.45
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3c[nH]nc3-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)ccn2)c1
InChIKey: NJGHUTXYAAUNPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 586.65, ALogP 6.18, HBA 7, HBD 3, PSA 121.47, QED 0.17
Compound (SMILES): COc1ccc(Cn2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: KXIIWOMODNECDD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by ITC method
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.41, ALogP 4.14, HBA 5, HBD 2, PSA 67.51, QED 0.73
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(C#N)cc34)nn2)nc(N)n1
InChIKey: VZXSLMMZUNIHCA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human Adenosine A3 receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.46, ALogP 3.57, HBA 8, HBD 2, PSA 145.88, QED 0.44
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: FLPJKFBHZBJFGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 457.51, ALogP 4.44, HBA 7, HBD 1, PSA 90.52, QED 0.48
Compound (SMILES): ON=Cc1c[nH]c2cc3cnccc3cc12
InChIKey: MAJHBOYILMHFIY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 211.22, ALogP 2.52, HBA 3, HBD 2, PSA 61.27, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(c2ccc(F)cc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: QKRZJXDMGANBTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 435.5, ALogP 1.97, HBA 5, HBD 3, PSA 110.52, QED 0.49
Compound (SMILES): CN1CC(NC(=O)c2cnc3nc2Nc2ccc(C#N)c(c2)OC/C=C\CN3)C1
InChIKey: NUBZRIXZYLGEIM-IHWYPQMZSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 391.44, ALogP 1.5, HBA 8, HBD 3, PSA 115.2, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIKey: KYNIQQFIMSQNOR-QVXXBSHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant human FXA using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 723.94, ALogP 5.04, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): CC(Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2cc(Cl)cnc12
InChIKey: VJANIOXYVBRDKG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NCC(=O)NO
InChIKey: VIQHVMPYCIWMGB-VMPITWQZSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 in human HeLa nuclear extracts incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 438.48, ALogP 3.7, HBA 7, HBD 3, PSA 106.12, QED 0.25
Compound (SMILES): CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1C
InChIKey: KYCOIXNLEBVXEA-OFVILXPXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 2 to 6 hrs by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 441.06, ALogP 4.98, HBA 4, HBD 0, PSA 22.61, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: BCWAZJITFUFTAR-QVAPSGOISA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Agonist activity at rat CTR expressed in Baby hamster kidney cells incubated for 3 hrs by cAMP assay
Measurement: EC50 = 14.34 nM (pChEMBL 7.840000152587891)
Descriptors: MW 3943.36
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CC[C@@H](O)C4)ccc3c2O)cn1
InChIKey: ROTOKWNRJPNVEV-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.4, ALogP 1.1, HBA 8, HBD 3, PSA 135.26, QED 0.6
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)c(F)c4)CC[C@@H]32)N1
InChIKey: GVBUCTDNZRCASG-JXFKEZNVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by competition binding based scintillation counter analysis
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 399.44, ALogP 3.36, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Cc1cc([C@H]2CC[C@@H](N(C)CCc3ccc(Cl)cc3)CC2)on1
InChIKey: GCPCOJIMKXCHPW-MAEOIBBWSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(thiazol-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from mouse His-tagged CHI3L1 incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 332.88, ALogP 4.84, HBA 3, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): N#Cc1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: PETOIJBKQCECMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 356.36, ALogP 1.89, HBA 6, HBD 1, PSA 123.39, QED 0.71
Compound (SMILES): O=C1CC(c2cccc(Cl)c2Cl)CC(=O)C1=CNCCN1CCOCC1
InChIKey: QWRGQCLNVZLPJO-QINSGFPZSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of LBP2 interaction to LC3B (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.3, ALogP 2.81, HBA 5, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: GSQQBKSLWAPFPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 554.65, ALogP 3.38, HBA 6, HBD 2, PSA 144.07, QED 0.29
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(=O)CCC(=O)NO)c2)c(OC)c1
InChIKey: AUWBCLDCSRIWGM-MDZDMXLPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 89.76 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508.55, ALogP 2.53, HBA 9, HBD 3, PSA 149.49, QED 0.29
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2Cc2ccccc2)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: HIKOLUQQZVSWSZ-NGQVCNFZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 65.43 nM (pChEMBL 7.179999828338623)
Descriptors: MW 600.68, ALogP 6.3, HBA 8, HBD 2, PSA 118.57, QED 0.18
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC3CCN(C(=O)C4CCOCC4)CC3)c(n1)N2
InChIKey: OOSNHFXEEYPEGT-UPHRSURJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 517.59, ALogP 2.6, HBA 9, HBD 3, PSA 141.5, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Br)c3c2OC(C)(C)C=C3)cc1NCC(=O)NO
InChIKey: LLHNXILIDCUDBP-XBXARRHUSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 in human HeLa nuclear extracts incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 487.35, ALogP 4.46, HBA 6, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCO)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CYNYZDWGNQYJDF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of N-terminal GST-tagged recombinant human full length PDK3 (1 to 406 residues) expressed in baculovirus infected Sf9 cells using PDHA1 as substrate incubated for 1 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 458.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 418.92, ALogP 2.03, HBA 5, HBD 3, PSA 112.57, QED 0.64
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: ZCHPXRQGHCAVJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.37, ALogP 1.7, HBA 6, HBD 2, PSA 128.7, QED 0.67
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: QMPMCUWRQBKQIY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.5, ALogP 4.51, HBA 4, HBD 3, PSA 83.53, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ITIWHZVWQLRWSO-ROAQSGRJSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 2251.6
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)NO)c2)c(OC)c1
InChIKey: SONVWPLFNTVESG-BQYQJAHWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 88.64 nM (pChEMBL 7.050000190734863)
Descriptors: MW 466.51, ALogP 2.22, HBA 9, HBD 3, PSA 132.42, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(Br)c1
InChIKey: OHHFOOCVKDPXHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 106.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 423.24, ALogP 2.46, HBA 5, HBD 2, PSA 119.47, QED 0.67
Compound (SMILES): Cl.O=C(Cc1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AZJFAVKNGIATLF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [35S]GTP-gammaS from MOR (unknown origin) expressed in CHO cell membrane incubated for 1.5 hrs by scintillation counter method
Measurement: EC50 = 749.4 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.51, ALogP 4.56, HBA 3, HBD 0, PSA 36.69, QED 0.6
Compound (SMILES): COc1cc(SC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: FSPHBGBBLSBNSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]DOI from human 5-HT2B receptor expressed in CHO cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 281.3, ALogP 2.82, HBA 4, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): CCCNNC(=O)CCCCCCCNC(=O)/C=C/c1cccnc1
InChIKey: NSKNUBYLLYGFAI-VAWYXSNFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal GST-tagged human recombinant NAMPT (2 to 491 residues) expressed in Escherichia coli expression system incubated for 30 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.48, ALogP 2.58, HBA 4, HBD 3, PSA 83.12, QED 0.29
Compound (SMILES): CN(CCc1cccs1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: TVPDNFHCRMZOCS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO B expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.55, ALogP 4.6, HBA 6, HBD 1, PSA 62.91, QED 0.39
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2cc(-c3ncnc4cc(OC)c(OC)cc34)c(-c3cccc(OC)c3)n2)C1
InChIKey: GLXWISPNCBRJLS-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.54, ALogP 4.15, HBA 8, HBD 0, PSA 91.6, QED 0.36
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)cc2oc1=O
InChIKey: RRRIMCCCKPSRSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.43, ALogP 1.77, HBA 8, HBD 2, PSA 155, QED 0.4
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: AZYKYQHQEWLRAS-LDBQJEKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 1276.51
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)[nH]c2cc(C(F)(F)F)nn12
InChIKey: LUSHYHXJHHQYKW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to human wildtype His-tagged RAD51 assessed as dissociation constant by 19F T2-NMR spectroscopy
Measurement: Kd = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 358.12, ALogP 3.47, HBA 3, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): COc1cc(CCN)cc(OC)c1SC(F)(F)F.Cl
InChIKey: GJZOWWULPBIOBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 281.3, ALogP 2.82, HBA 4, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): Cl.O=C(CCc1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: DLDPUFCJVHNZNH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [35S]GTP-gammaS from MOR (unknown origin) expressed in CHO cell membrane incubated for 1.5 hrs by scintillation counter method
Measurement: EC50 = 493.83 nM (pChEMBL 6.309999942779541)
Descriptors: MW 402.54, ALogP 4.95, HBA 3, HBD 0, PSA 36.69, QED 0.53
Compound (SMILES): COc1cc(SCCC(F)F)c(OC)cc1CCN.Cl
InChIKey: SDUOZJAZIXDCQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 291.36, ALogP 2.95, HBA 4, HBD 1, PSA 44.48, QED 0.75
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: AYUIWEJHSKEPFQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc([N+](=O)[O-])c2)c(Cl)cc1Cl
InChIKey: BHLVCBVYULZFJA-CNHKJKLMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 418.21, ALogP 2.74, HBA 7, HBD 1, PSA 141.96, QED 0.34
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C(C)(C)O)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: STUPNIAINVIMMB-SANMLTNESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells co-transfected with firefly luciferase gene assessed as inhibition of CCL20-induced beta-arrestin2 recruitment preincubated with cells for 20 mins followed by incubation with CCL20 and measured for 90 mins by TANGO assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 435.57, ALogP 4.28, HBA 6, HBD 2, PSA 82.62, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YAVLOLUBQRHBBR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.32, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: GDKSDPBBGUPQCM-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.48, ALogP 2.33, HBA 10, HBD 1, PSA 104.68, QED 0.54
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Br)c3c2OC(C)(C)C=C3)cc1OCC(=O)NO
InChIKey: RQSWNVADTUTBIA-XBXARRHUSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 in human HeLa nuclear extracts incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 488.33, ALogP 4.42, HBA 6, HBD 2, PSA 94.09, QED 0.26
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: KNPLSRBVKFTLQU-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 475.55, ALogP 1.59, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): COc1ccccc1NC(=O)c1nc2ccccc2nc1N1CCCCC1
InChIKey: WCJVPCLKSPEEOC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.43, ALogP 3.88, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): Cc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)n2)ncc1C#N
InChIKey: NRCYDDLRPFXMNA-NYHFZMIOSA-N
Target: Inward rectifier potassium channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48050
Assay: Inhibition of Kir 2.3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 2.36, HBA 9, HBD 1, PSA 108.96, QED 0.61
Compound (SMILES): CC(=O)Oc1cccc(Cn2cccc2C(=O)c2ccccc2Cl)c1
InChIKey: FQSYTQHDFDFNQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 353.81, ALogP 4.35, HBA 4, HBD 0, PSA 48.3, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: PJDJUXUYWFQJHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 355.44, ALogP 0.69, HBA 5, HBD 3, PSA 110.52, QED 0.54
Compound (SMILES): O=C(NO)c1ccsc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: SGAPFIIMUCHBHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 37.95 nM (pChEMBL 7.420000076293945)
Descriptors: MW 446.92, ALogP 3.63, HBA 9, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: VKHLPLUBXYRROX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 505.57, ALogP 1.63, HBA 7, HBD 2, PSA 156.96, QED 0.4
Compound (SMILES): Cc1cccc(-n2ccc(=O)c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: FMBQVYHUYITHQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA XII assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 90.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 384.42, ALogP 1.44, HBA 6, HBD 2, PSA 124.15, QED 0.7
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(Br)cc4)cs3)c(=O)oc12
InChIKey: AXKWUELZVLBZPU-DHRITJCHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.38, ALogP 5.91, HBA 7, HBD 1, PSA 76.72, QED 0.21
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)on3)cc2)cn1
InChIKey: NJLMIILZNLZZFW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin) by KINOMEscan assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 454.53, ALogP 4.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): COC1=CC2C[C@@H]3c4cc(O)c(OC)cc4CCN3CC2C=C1O
InChIKey: OYYAWRVAKORPPE-SSDMNJCBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2L receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 329.4, ALogP 2.92, HBA 5, HBD 2, PSA 62.16, QED 0.87
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2C[C@@H](CO)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: BDQWSUFOTXTHGI-SFYZADRCSA-N
Target: Xanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9M5
Assay: Binding affinity to Escherichia coli XGPRT by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.31, ALogP -1.6, HBA 8, HBD 5, PSA 187.66, QED 0.38
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)c1cccn1Cc1ccc(F)cc1
InChIKey: MOCKMOFBWFOOIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.43, ALogP 5.59, HBA 2, HBD 1, PSA 34.03, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: AVZAKRMYVPBYAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.62, ALogP 3.59, HBA 10, HBD 2, PSA 131.04, QED 0.44
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c(=O)oc2c1
InChIKey: DTKUCLQUYAXXHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 408.82, ALogP 2.35, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): Cc1nn([C@@H](C)c2nn(-c3ccncc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: GXOALVFPYNWGHO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 8516 nM (pChEMBL 5.070000171661377)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): Cc1c(F)cncc1C1COc2c(cccc2C(N)=O)O1
InChIKey: ILZIIUPZMDHEEE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additionally, 2 μM of corticosterone and 50 units of CYP11B2 activity. Reactions are started by the addition of NADPH to 1 mM and allowed to proceed for 90 minutes at 37° C. Reactions are terminated by the addition of 60 μL of MeCN containing an internal standard for mass spectrometry. One hundred microliters are then transferred to a glass filter plate and centrifuged at 570×g for 5 minutes and the filtrate is collected. Reaction product aldosterone is quantified by mass spectrometry. To determine the assay blank value (0% activity), NADPH is omitted from some reactions.
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 288.28, ALogP 2.14, HBA 4, HBD 1, PSA 74.44, QED 0.92
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1/C=N/N=C1/SC(CC(=O)O)C(=O)N1c1cccc2ccccc12
InChIKey: YFZQQBMUCPICOL-XRVWYUAESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) fluorescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.57, ALogP 5.29, HBA 6, HBD 2, PSA 102.56, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cc(=O)oc3cc(OCc4ccc(S(N)(=O)=O)cc4)ccc23)CC1
InChIKey: BHHNMIWMYJBSGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 515.59, ALogP 3.08, HBA 8, HBD 1, PSA 132.38, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: IJVADXDMSROAMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 417.51, ALogP 1.83, HBA 5, HBD 3, PSA 110.52, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(=O)OC
InChIKey: USRIDQGNNQPOHX-KXBFYZLASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): CC(=O)C1=C(C)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: UPJCLKKASYEIIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 309.35, ALogP 0.55, HBA 4, HBD 3, PSA 118.36, QED 0.76