lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2nc(Nc3cnn(C4CCN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)c3)ncc2F)ccc1CNC(=O)c1cn(C(C)(C)C)nn1
InChIKey: YJSLNCQHRATHFV-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of CRBN (unknown origin) measured after 60 mins incubation by BMG reader
Measurement: IC50 = 247.9 nM (pChEMBL 6.610000133514404)
Descriptors: MW 886.01, ALogP 4.76, HBA 15, HBD 3, PSA 205.47, QED 0.15
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(Cl)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3nccn4nccc34)C2)n1
InChIKey: UOOGWERBQFOXKZ-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET Y1230H mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 629.03, ALogP 4.67, HBA 11, HBD 1, PSA 128.13, QED 0.27
Compound (SMILES): COC(=O)/C=C/c1ccc(CN(C(=O)OC(C)(C)C)C2CC2c2ccc(F)cc2)cc1
InChIKey: CBHJAQSSOXSUFD-NTEUORMPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.5, ALogP 5.31, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: CRWVJSVREKYGOE-SFHVURJKSA-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 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 360.43, ALogP 3.56, HBA 4, HBD 0, PSA 51.54, QED 0.56
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3C)CC2)s1
InChIKey: SACPQRJYKMMRAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 377.5, ALogP 2.37, HBA 7, HBD 0, PSA 80.46, QED 0.7
Compound (SMILES): CCCN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1
InChIKey: VLRKJLHBCPYEDK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Agonist activity at human CXCR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.57, ALogP 5.45, HBA 3, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: FYWNSODYJWGXTK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 658.3 nM (pChEMBL 6.179999828338623)
Descriptors: MW 500.53, ALogP 5.66, HBA 6, HBD 2, PSA 102.44, QED 0.27
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)CN2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)CC1
InChIKey: SPGWKNITNYHIGX-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of CRBN (unknown origin) measured after 60 mins incubation by BMG reader
Measurement: IC50 = 284.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 837.94, ALogP 3.19, HBA 14, HBD 2, PSA 192.43, QED 0.2
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4ccc(OC)c(OC)c4)cc3F)ncnc2cc1OC
InChIKey: OUDSEYHLKYANGG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 563.59, ALogP 5.3, HBA 8, HBD 3, PSA 132.93, QED 0.22
Compound (SMILES): CCCS(=O)(=O)Nc1cc(F)c(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIKey: PMBNARITVGVQPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K+HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 456.9, ALogP 4.07, HBA 6, HBD 2, PSA 93.09, QED 0.55
Compound (SMILES): N#Cc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: YDCLPHIJMRWSCJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using sorafenib as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.4, ALogP 4.89, HBA 5, HBD 1, PSA 74.74, QED 0.55
Compound (SMILES): NC(=O)CNC(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: NXDAWRSNPYCGDV-FQUZAXHOSA-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 = 622.8 nM (pChEMBL 6.210000038146973)
Descriptors: MW 666.74, ALogP -2.63, HBA 9, HBD 9, PSA 263.94, QED 0.14
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5cnn(C(F)F)c5)c4c3C2)C1
InChIKey: IXTKCSAOBPWHAH-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA activated human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): CO[C@]1(C)[C@@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-XYJFISCASA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: ZAAOOIRCKFYPFT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.44, ALogP 2.98, HBA 5, HBD 2, PSA 74.27, QED 0.74
Compound (SMILES): CC(=O)Nc1nnc(N2CCN([C@@H](C)c3ccc4c(c3)OCO4)CC2)s1
InChIKey: PLUUAFJXXNCXSD-NSHDSACASA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Human O-GlcNAcase Enzyme Inhibition Assay: 5 μI of the appropriate concentration of a solution of inhibitor in McIlvaine's Buffer (pH 6.5) in 2% DMSO (for a dose response curve calculation) is added into each well of a 384-well plate (Greiner, 781900). Then, 20 nM of His-Tagged hOGA and 10 μM of FL-GlcNAc (Fluorescein mono-beta-D-(2-deoxy-2-N-acetyl) glucopyranoside; Marker Gene Technologies Inc, M1485) were added to the 384-well plate for a final volume of 20 μI. After incubation for 60 min at room temperature, the reaction was terminated by the addition of 10 μL of stop buffer (200 mM glycine, pH 10.75). The level of fluorescence (λex485 nm; (λemm520 nm) was read on a PHERAstar machine. The amount of fluorescence measured was plotted against the concentration of inhibitor to produce a sigmoidal dose response curve to calculate an IC50. All individual data was corrected by subtraction of the background (Thiamet 3 uM=100% inhibition) whilst 0.5% DMSO was considered as the control value (no inhibition).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 375.45, ALogP 2.11, HBA 8, HBD 1, PSA 79.82, QED 0.88
Compound (SMILES): Cl.O=C(CCc1cccs1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: CZRQNXCEEHOHJB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from DOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 4196 nM (pChEMBL 5.380000114440918)
Descriptors: MW 418.61, ALogP 5.42, HBA 3, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCN
InChIKey: BJPRXMQSJACGCS-LJAQVGFWSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 576.89, ALogP 6.92, HBA 5, HBD 4, PSA 105.48, QED 0.07
Compound (SMILES): CCN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4occn34)n2)S1(=O)=O
InChIKey: NRUJDQAGOKDQBH-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Enzymatic Activity Assay: Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (5 mU to 10 mU) was incubated with 25 mM Tris (pH 7.5), 0.02 mM EGTA, 0.66 mg/ml of myelin basic protein, 10 mM magnesium acetate, and [33P-ATP] (specific activity of about 500 CPM/pmol, concentration as required). The reaction was initiated by addition of Mg-ATP mix. After incubation for 40 min at room temperature, the reaction was stopped by addition of 5 μl of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 469.53, ALogP 2.05, HBA 9, HBD 2, PSA 129.1, QED 0.42
Compound (SMILES): N=C(N)Nc1nnc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: HDKQIJLECDOGGW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.48, ALogP 2, HBA 6, HBD 4, PSA 137.09, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: MFIHMOPJSDWXAR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 692.8 nM (pChEMBL 6.159999847412109)
Descriptors: MW 506.56, ALogP 5.72, HBA 7, HBD 2, PSA 102.44, QED 0.27
Compound (SMILES): Cc1csc(-c2cn(C)c(=O)c3cn(CC4CC(C(=O)NC5CCCCC5)CCN(C)C4)nc23)n1
InChIKey: RTOPGNBTORKABO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 496.68, ALogP 3.57, HBA 8, HBD 1, PSA 85.05, QED 0.58
Compound (SMILES): O=C1CNC(=O)/C(=C/c2ccc(C(=O)NO)cc2)N1
InChIKey: AHTUTRXICDVMDB-UITAMQMPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 465.63 nM (pChEMBL 6.329999923706055)
Descriptors: MW 261.24, ALogP -0.61, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): CCc1nn(C(C)c2nn(-c3cccnc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: HXGILKWVAKZSJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 2817 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.89, ALogP 3.97, HBA 8, HBD 1, PSA 100.33, QED 0.47
Compound (SMILES): COc1cc(SSC(C)(C)C)c(OC)cc1CCN.Cl
InChIKey: XUXDYWCYEZKJGE-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 = 10 nM (pChEMBL 8)
Descriptors: MW 301.48, ALogP 3.74, HBA 5, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: BZSVROCPWUFCSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 411.38, ALogP 5.91, HBA 5, HBD 1, PSA 60.18, QED 0.43
Compound (SMILES): COc1ccc(/C=C/C(=O)CC2(O)C(=O)Nc3cc(Br)ccc32)cc1
InChIKey: BCDOZORFKMSIFP-QHHAFSJGSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal GST-tagged full length human PIM3 (1 to 326 residues) expressed in baculovirus expression system using S6K2 peptide as substrate at 1 uM in presence of ATP by Mobility shift assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 402.24, ALogP 3.27, HBA 4, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): C[C@H]1CNCC[C@@H]1NC(=O)C1(Cc2cccc(Cl)c2)CC1
InChIKey: UAXCUWULJAVSKD-WFASDCNBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.84, ALogP 2.78, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N[C@H](CCCCN)C(=O)N3CC[C@H](N)C3)CC2)cc1
InChIKey: YQYRZEZDMHAWCC-AQCFQUHCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1134.68
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: DXVRKGXRZQNFPI-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal FLAG-tagged recombinant human HDAC10 (2 to 631 residues) expressed in baculovirus infected Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1909 nM (pChEMBL 5.71999979019165)
Descriptors: MW 454.53, ALogP 4.08, HBA 4, HBD 3, PSA 86.6, QED 0.31
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)CO)n2c(=N)n(C(C)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: VPHZDMLRKNMGQK-FHZUCYEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 456.59, ALogP 4.04, HBA 5, HBD 3, PSA 83.04, QED 0.37
Compound (SMILES): O=C(O)C(Cn1c2ccc(I)cc2c2cc(I)ccc21)N1C(=O)c2ccccc2C1=O
InChIKey: SFGLNSONEHHWTJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) using semi-methylated DNA substrate preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta scintillation counting assay
Measurement: IC50 = 42965 nM (pChEMBL 4.369999885559082)
Descriptors: MW 636.18, ALogP 4.75, HBA 4, HBD 1, PSA 79.61, QED 0.26
Compound (SMILES): CCn1c(C)nc2c(F)cc(-c3nc(Nc4ccc(CNC(=O)CCCCCCC(=O)NO)cc4)ncc3F)cc21
InChIKey: GXMWQAXYHFYSNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 565.63, ALogP 5.31, HBA 8, HBD 4, PSA 134.06, QED 0.1
Compound (SMILES): COc1cc(SCCCF)c(OC)cc1CCN
InChIKey: XAFVGDRNPGLCMI-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 273.37, ALogP 2.66, HBA 4, HBD 1, PSA 44.48, QED 0.58
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human OVCAR-3 cells assessed as reduction in Rb phosphorylation at T821 residue treated for 4 hrs followed by drug wash-out and measured after 120 hrs by AlphaLISA assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): Cc1nc2sc3c(NC4CC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: VHSSFNRSSBRKFB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.81, ALogP 4.08, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1ccc(Br)cn1
InChIKey: HOIBAJHOXKMJQZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of fluorescent A3R antagonist 6-(2-(4-(2-(5,5-difluoro-7-(thiophen-2-yl)-5H-4lambda(4),5lambda(4)-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)vinyl)phenoxy)acetamido)-N-(5-((3-((2-(2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamido)ethyl)amino)-3-oxopropyl)amino)-5-oxopentyl)hexanamide from nanoluciferase-tagged rat A3R expressed in HEK293 cells by NanoBRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 470.11, ALogP 4.59, HBA 6, HBD 1, PSA 103.6, QED 0.26
Compound (SMILES): CNC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: HKIXPZAHPHKWJJ-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of full length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) using AQT0101 as substrate without preincubation in presence of ATP by microplate reader analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 599.68, ALogP 3.26, HBA 12, HBD 2, PSA 171.11, QED 0.26
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCO)c2n1
InChIKey: FWIUSGRKDAWGGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 449.94, ALogP 4.3, HBA 7, HBD 2, PSA 92.93, QED 0.41
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCCNC(=O)c2ccc(C(=O)NO)cc2)cc1
InChIKey: IPASVCJCQJHPFT-ZHZULCJRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 176.82 nM (pChEMBL 6.75)
Descriptors: MW 489.49, ALogP -0.1, HBA 6, HBD 5, PSA 156.94, QED 0.11
Compound (SMILES): Cc1cccc(Cc2c(C)nc3ncnn3c2N(C)C)c1
InChIKey: VTWDOQRDYOXWPJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ENPP2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.36, ALogP 2.4, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): O=C(CO)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: ZNUGWHPANVBLEO-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 475.59, ALogP 1.63, HBA 6, HBD 3, PSA 117.2, QED 0.45
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(C)C)cc1)NC2(C)C
InChIKey: OFGLINJVHQFFRW-QRVBRYPASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 283.46, ALogP 5.21, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCCCCCCC#Cc1cc(O)cc(=O)[nH]1
InChIKey: FGWRYKCDOKCVPJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293T cells expressing beta-arrestin 2-nanoluciferase incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 233.31, ALogP 2.79, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc1
InChIKey: PBBHWCHDMSNZHD-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.49, ALogP 2.98, HBA 4, HBD 3, PSA 118.36, QED 0.54
Compound (SMILES): COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)n[nH]c3c2F)c1F
InChIKey: GTWIXNVMRVUZIO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Activation of PERK in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by tunicamycin addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 534.91, ALogP 4.9, HBA 6, HBD 3, PSA 125.65, QED 0.28
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: RNYOIAIBUHJEAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 471.52, ALogP 2.11, HBA 9, HBD 3, PSA 168.29, QED 0.34
Compound (SMILES): c1cc(-c2ccc3nc(N4CCCC4)ncc3c2)nc(Nc2ccc(N3CCNCC3)nc2)n1
InChIKey: VCZRYZZCLOMGOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 (unknown origin) in presence of ATP
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 453.55, ALogP 3.24, HBA 9, HBD 2, PSA 94.99, QED 0.47
Compound (SMILES): COc1ccc(/C=N/OC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)c(OC)c1OC
InChIKey: SSKJEIYVCFBVQJ-ODCIPOBUSA-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 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 463.3, ALogP 2.86, HBA 8, HBD 1, PSA 126.51, QED 0.38
Compound (SMILES): O[C@@H](CNc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: WGNHFGLWDANFBX-NRFANRHFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(Cl)c1
InChIKey: ARQACZBYYYOQIL-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 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 378.79, ALogP 2.35, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4ncccc4[N+](=O)[O-])ncc3c2)c1Cl
InChIKey: WLMGRXHXIUSBQM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of full length nanoluc-fused FGFR3 transfected in HEK293T cells assessed as target engagement incubated for 3 hrs in presence of K10 tracer by Nano BRET assay
Measurement: EC50 = 1776 nM (pChEMBL 5.75)
Descriptors: MW 472.29, ALogP 5.67, HBA 8, HBD 1, PSA 112.3, QED 0.28
Compound (SMILES): O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(/C=N/N3CCCCC3)nc2)c(F)c1
InChIKey: KUJPSLMNNBMNDC-SZMVHAFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using quinidine as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.44, ALogP 3.03, HBA 6, HBD 1, PSA 78.26, QED 0.78
Compound (SMILES): CC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIKey: ATWJOSDBVRWRHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51956
Assay: Inhibition of NEK3 (unknown origin) in presence of ATP
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 453.55, ALogP 4.57, HBA 7, HBD 2, PSA 95.93, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(N)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: JHKSWNQMNVDRNQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD2 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 528.64, ALogP 3.95, HBA 8, HBD 2, PSA 124.9, QED 0.33
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)(C)C
InChIKey: CHSUEEBESACQDV-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at HA-tagged human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1cccc2ccccc12
InChIKey: GEPZSHAESGOCGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 491.55, ALogP 3.25, HBA 8, HBD 3, PSA 159.06, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: ZIPNUKVCHFDIFD-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 402.43, ALogP 1.18, HBA 6, HBD 2, PSA 128.7, QED 0.57
Compound (SMILES): CN(C)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: AJXZNTSFDXZFKC-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 = 120.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.45, ALogP 2.08, HBA 6, HBD 1, PSA 102.84, QED 0.65
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UXUNOXZFVHSUQD-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 326.38, ALogP 2.04, HBA 5, HBD 2, PSA 111.96, QED 0.76
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(C)=O)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: DEKANAXPDHLSHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD2 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 118.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 625.76, ALogP 4.01, HBA 9, HBD 2, PSA 131.22, QED 0.25
Compound (SMILES): Cl.O=C(c1ccsc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MOAWNAFHWYTXKW-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 = 24.63 nM (pChEMBL 7.610000133514404)
Descriptors: MW 390.55, ALogP 5.1, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3ncccc13)NC2(C)C
InChIKey: TZLUIMYGRBSVIB-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 22450 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc3)nc12
InChIKey: FOWUOSHNILCZNQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone/NAD+ as substrates by NAD/NADH-Glo assay
Measurement: IC50 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 476.54, ALogP 4.78, HBA 5, HBD 5, PSA 138.92, QED 0.22
Compound (SMILES): CS(=O)(=O)COc1cncc(C2COc3c(C#N)cccc3O2)c1
InChIKey: XFZNIDCVSQYFLU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 346.36, ALogP 1.85, HBA 7, HBD 0, PSA 98.51, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: YGFLXBAEGDNZNI-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 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 504.59, ALogP 1.66, HBA 7, HBD 3, PSA 159.76, QED 0.36
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](CCCNC(N)=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: UEQVXEFRAIHLCM-QPBVPUHFSA-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 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1191.41
Compound (SMILES): NC(=O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: COOYNHCRBYHLOD-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 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 374.37, ALogP 1.12, HBA 6, HBD 2, PSA 142.69, QED 0.64
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3CC[C@H](N)CC3)c2n1
InChIKey: MCBQZMUJQGHNMD-IRJFHVNHSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.02, ALogP 5.04, HBA 7, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): O=C(CO)N1CC[C@]2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIKey: WXJAKMBSZUGJQA-NRFANRHFSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of full length recombinant human cGAS expressed in Escherichia coli BL21 (DE3) incubated for 7 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
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](CCCN)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: NDRYSEKKAUQGGO-QPBVPUHFSA-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 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1148.38
Compound (SMILES): O=C(NNC(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccc([N+](=O)[O-])o1
InChIKey: PHMVXRKNBOTKIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.2, ALogP 3.78, HBA 6, HBD 2, PSA 114.48, QED 0.51
Compound (SMILES): CCCCCCc1cn([C@H]2C[C@H]3C(=O)N[C@H](Cc4ccc5ccccc5c4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NCC(=O)N[C@H](C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](CCCC)NC(C)=O)C(=O)N3C2)nn1
InChIKey: NBQIAPVXQDUVTH-DRJZQVMBSA-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 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1242.5
Compound (SMILES): COc1ccc2c(c1)nc(NCCCCNC(=O)CC(C)C)c1nnc(C)n12
InChIKey: NAPOLFVZKFHOBG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human BRD3 assessed as dissociation constant by ITC analysis
Measurement: Kd = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 384.48, ALogP 2.95, HBA 7, HBD 2, PSA 93.44, QED 0.55
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4ccsc4)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: ULTOCOVWRCTJDQ-RLTFZFDCSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 554.47, ALogP 3.82, HBA 9, HBD 4, PSA 134.25, QED 0.25
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(-c4c[nH]c5ncccc45)cc23)c(F)c1
InChIKey: JWEJSOFKTOSBBW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 47.78 nM (pChEMBL 7.320000171661377)
Descriptors: MW 385.4, ALogP 5.06, HBA 5, HBD 2, PSA 75.72, QED 0.45
Compound (SMILES): COCc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CCOCC2(C)C)c(=O)n4C)cn1
InChIKey: SYYKNMAYZDJNLK-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MDA-MB-468 cells incubated for 2.5 hrs by Alexa Fluor 488 staining based fluorescence analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.52, ALogP 4.08, HBA 7, HBD 0, PSA 71.17, QED 0.49
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)(C)C
InChIKey: CHSUEEBESACQDV-SFHVURJKSA-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 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): CC(=O)C1=C(C)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: FCQWLTTZOKKYDM-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 325.42, ALogP 0.72, HBA 4, HBD 3, PSA 101.29, QED 0.71
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)C
InChIKey: JFXASAFVUQVGEW-SFHVURJKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at HA-tagged human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 362.45, ALogP 3.71, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): O=C1[C@H](c2cccc(F)c2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: ZYBYLXKHKPMAIL-CLJLJLNGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 513.53, ALogP 4.1, HBA 7, HBD 0, PSA 89.79, QED 0.38
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2csc3ccccc23)c(N)n1
InChIKey: IXRGNGUAMQRCES-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) expressed in baculovirus infected insect cells using luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by luminescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.37, ALogP 1.85, HBA 8, HBD 3, PSA 146.98, QED 0.49
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccnc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: ICFOOSWVNDGDND-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:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): O=C(NO)C1CCN(C[C@@H](O)COC(Cn2c3ccccc3c3ccccc32)Cn2c3ccccc3c3ccccc32)CC1
InChIKey: OCVYWWSLZGQEHY-AREMUKBSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using ArgHisLysLys(Ac) as substrate by fluorescence based analysis
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 590.72, ALogP 5.57, HBA 7, HBD 3, PSA 91.89, QED 0.14
Compound (SMILES): COCCOc1cncc(C#Cc2cc(C(=O)Nc3ccc4c(c3)C(F)(F)C[C@@H]4N3CCN(C)CC3)ccc2F)c1
InChIKey: WUEOPKLYMQIMHS-LJAQVGFWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 564.61, ALogP 4.68, HBA 6, HBD 1, PSA 66.93, QED 0.33
Compound (SMILES): O=C1NCCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: ASXYWQMMQXPULN-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 351.41, ALogP 2.81, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(F)c1
InChIKey: MDOZDKAJWGPIEH-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 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 392.36, ALogP 1.6, HBA 6, HBD 2, PSA 128.7, QED 0.63
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(C4CCCCC4)nn3)CN2C1=O
InChIKey: ASZHCTOSSULQLD-XGMJYKOASA-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 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 1240.48
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](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MZFOEDJULWOZIV-XOJVSUSESA-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 = 5.08 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1091.28
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCN2CCNCC2)cn3C)cc1C
InChIKey: VAPFVINNTWFRHH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full-length N-terminal GST-tagged human CDK9 (1 to 372 residues) /His-tagged Cyclin T1 (1 to 726 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 21690 nM (pChEMBL 4.659999847412109)
Descriptors: MW 419.57, ALogP 3.04, HBA 5, HBD 3, PSA 61.33, QED 0.52
Compound (SMILES): COc1c(F)cc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCCN(C)C2=O
InChIKey: MNLVNNVQZSYTDH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO-K1 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.35, ALogP 3.27, HBA 6, HBD 2, PSA 79.38, QED 0.72
Compound (SMILES): COc1ccc2cc1Nc1ncc(C(F)(F)F)c(n1)NCCCN(C)C2=O
InChIKey: BAZMNABWFUQBCZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO-K1 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 381.36, ALogP 3.14, HBA 6, HBD 2, PSA 79.38, QED 0.79