lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cc(F)cc(F)c1
InChIKey: ROGXRBIZXSSLJN-LOSJGSFVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: AlphaLISA hTNFa kit: TNFα protein levels were determined using an AlphaLISA hTNFa kit (Perkin Elmer) according to the manufacturer's instructions. Briefly, the samples were allowed to return to room temperature and centrifuged at 1500×g for 5 min. Samples were diluted 1/5 (5 μL sample in 20 μL AlphaLISA buffer). At the same time, a standard curve of TNFα was prepared by serial 1/3 dilutions from a stock solution (5000-2 pg/mL). 5 μL sample/standard curve were transferred to a 384-well Optiplate¿, and to this was added 20 μL anti-humanTNFa acceptor beads/biotinylated antibody mix. The plate was incubated at room temperature for 60 min. After this incubation, 25 μL streptavidin donor beads were added, and the plate was incubated for a further 60 min in the dark at room temperature. The samples were read at 615 nm with excitation at 680 nm using an Envision plate reader. TNFα in the samples was determined by extrapolation from the standard curve and expressed as pg/mL.The % inhibition of TNFα was determined by the equation: % inhibition=(1−(A−B)/(C−B))×100 Here, A=TNFα in LPS stimulated samples containing compound, B=TNFα in unstimulated samples. and C=TNFα in LPS stimulated samples without compound. Percent inhibition was plotted against concentration, and a curve graphed using a 4-parameter curve fit (Xlfit 4.1) to determine the pIC50.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 530.52, ALogP 4.92, HBA 6, HBD 1, PSA 78.15, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C)C3)ccn1
InChIKey: CIEHAYBWEMOJMN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human full length N-terminal His6-tagged mitochondrial carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1CO
InChIKey: ZVWPMYHMXUXIMC-CBAPKCEASA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(O)C=O
InChIKey: PEIHYHWPPPLALT-RTBURBONSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of recombinant human N-terminal 6His-tagged TLL2 (26 to 1015 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.52, ALogP 3.57, HBA 5, HBD 3, PSA 111.88, QED 0.15
Compound (SMILES): CCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: BVZAVSLGIRKNFC-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-LSD from human 5-HT5A receptor expressed in Flp-In CHO cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.46, ALogP 3.89, HBA 4, HBD 1, PSA 41.82, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: RROASANFHJCPDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.53, ALogP 3.81, HBA 6, HBD 0, PSA 75.51, QED 0.54
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: XIMHBHBACDXPTB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human adenosine A3 receptor expressed in CHO cell membranes after 45 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 617.47
Compound (SMILES): C[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIKey: DMRVMJNKRAGVQH-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.38, ALogP 3.76, HBA 6, HBD 0, PSA 84.04, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: LEGQBTRPHGOTTN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 4.38, HBA 5, HBD 0, PSA 72.27, QED 0.44
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)c2cc1OCCOC
InChIKey: GWVUCXTYNJIWGK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Biochemical Activity Assay: Kit D816V assay: In each well of a 384-well plate, 0.04 ng/ul (0.5 nM) of D816V Kit (Carna Bioscience 08-156) was incubated in a total of 12.5 ul of buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 10 mM MgCl2, 1 mM DTT) with 1 uM Srctide (5-FAM-GEEPLYWSFPAKKK-NH2) and 15 uM ATP at 25 C for 90 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 ul of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper EZReader 2 (protocol settings: −1.9 psi, upstream voltage −700, downstream voltage −3000, post sample sip 35 s). Data was normalized to 0% and 100% inhibition controls and the IC50 or EC50 calculated using a 4-parameter fit using GraphPad Prism.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 530.63, ALogP 3.39, HBA 10, HBD 0, PSA 94.96, QED 0.25
Compound (SMILES): C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIKey: RNMAUIMMNAHKQR-QFBILLFUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H in a Biochemical Assay: IDH1 R132H catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption is determined by luminescence.The biochemical reactions were carried out at 32° C. in a 384-well titre plate in a reaction volume of 41 μL in each case and under the following buffer conditions: 50 mM Tris pH 7.5, 100 mM NaCl, 20 mM MgCl2, 0.05% BSA, 0.01% Brij, 1 μM NADPH, and 250 μM α-KG. The IDH1 R132H enzyme was used at a final concentration of 1.5 nM. Test compounds were assayed in a concentration range of 0.002 to 10 μM. The final DMSO concentration was 2.4%.The reaction was incubated for 30 minutes, after which 40 μL of a detection mixture (0.75 μg/ml luciferase, 0.02 U/ml oxidoreductase, 4 μg/mL FMN, 2 μL/ml decanal/ethanol, 50 mM Tris pH 7.5, 0.5% glycerol, 0.01% Tween 20, 0.05% BSA) were added. The luminescence was determined using a luminescence reader (10 seconds measurement time, 1 second integration period, 30% sensitivity). The drop in luminescence is proportional to the activity of mlDH1. IC50 values were determined by interpolation from plots of the relative luminescence against the inhibitor concentration.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.54, ALogP 7.08, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): Cc1cccc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)c1
InChIKey: IAIFDVUVYFIYKI-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.51, ALogP 4.07, HBA 6, HBD 0, PSA 81.5, QED 0.54
Compound (SMILES): FC(F)(F)CCc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: ZLOMTQBPDHCEQU-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant 5-HT2C receptor (unknown origin) expressed in HEK293 cells assessed as increase in [3H]-inositol phosphate accumulation by scintillation counting method
Measurement: EC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 285.31, ALogP 2.3, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: WIXZFNIBMHEUJH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of paclitaxel-mediated cytotoxicity by measuring paclitaxel IC50 at 30 uM after 4 days by CellTiter-Glo assay (Rvb = 1202 nM)
Measurement: IC50 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 478.55, ALogP 3.31, HBA 5, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): CC(C)(O)CNC(=O)CC1CSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: DUBUCROMSYFQOW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccnc(C)c4)nc3C2)c1
InChIKey: WWXURZJVUUIGAA-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.52, ALogP 3.85, HBA 7, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1CO
InChIKey: YNQFPPQZWZBEHD-WPRPVWTQSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.3, ALogP 1.93, HBA 3, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIKey: MATVLUWHSFXXRL-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human PDE8A1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.55, ALogP 3.72, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIKey: AAMMWJACZPQZNL-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.46, ALogP 3.3, HBA 7, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIKey: LZOXZIGBRAVWHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.41, ALogP 4.24, HBA 5, HBD 0, PSA 74.81, QED 0.49
Compound (SMILES): CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
InChIKey: YDPMMWAOCCOULO-JBRSBNLGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 residues) (unknown origin) transfected in human HCT116 cells incubated for 18 hrs in presence of efflux inhibitor reversan by NanoBRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.62, ALogP 4.21, HBA 7, HBD 3, PSA 101.16, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of paclitaxel-mediated cytotoxicity by measuring paclitaxel IC50 at 30 uM after 4 days by CellTiter-Glo assay (Rvb = 1202 nM)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): C[C@@H]1SC(c2cccs2)=N[C@H]1CO
InChIKey: ZUJITGFVHDARMS-BQBZGAKWSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: AKGTYUDYJSLFDE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild-type human partial length KIT (I571 to D952 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.69, ALogP 3.31, HBA 11, HBD 1, PSA 122.78, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 4 expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C)C3)ccn1
InChIKey: CIEHAYBWEMOJMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate measured after 7 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 4 expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1CO
InChIKey: ZVWPMYHMXUXIMC-CBAPKCEASA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): CCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: BVZAVSLGIRKNFC-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.46, ALogP 3.89, HBA 4, HBD 1, PSA 41.82, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: RROASANFHJCPDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.53, ALogP 3.81, HBA 6, HBD 0, PSA 75.51, QED 0.54
Compound (SMILES): C[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIKey: DMRVMJNKRAGVQH-LBPRGKRZSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.38, ALogP 3.76, HBA 6, HBD 0, PSA 84.04, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: LEGQBTRPHGOTTN-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.51, ALogP 4.38, HBA 5, HBD 0, PSA 72.27, QED 0.44
Compound (SMILES): C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIKey: RNMAUIMMNAHKQR-QFBILLFUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Biochemical Assay: Please see paper.
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 489.54, ALogP 7.08, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): Cc1cccc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)c1
InChIKey: IAIFDVUVYFIYKI-HNNXBMFYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.51, ALogP 4.07, HBA 6, HBD 0, PSA 81.5, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YCYOWXTYVQGGHS-XKGNXMRFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Binding affinity to human FC-tagged human interleukin-23 receptor by SPR assay
Measurement: Kd = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1623.82
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: WIXZFNIBMHEUJH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 3.31, HBA 5, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): CC(C)(O)CNC(=O)CC1CSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: DUBUCROMSYFQOW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccnc(C)c4)nc3C2)c1
InChIKey: WWXURZJVUUIGAA-HNNXBMFYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.52, ALogP 3.85, HBA 7, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): C[C@@H]1SC(c2ccccc2)=N[C@H]1CO
InChIKey: YNQFPPQZWZBEHD-WPRPVWTQSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 207.3, ALogP 1.93, HBA 3, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIKey: MATVLUWHSFXXRL-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of human PDE9A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.55, ALogP 3.72, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1)C(F)(F)F
InChIKey: AAMMWJACZPQZNL-LBPRGKRZSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.46, ALogP 3.3, HBA 7, HBD 0, PSA 94.39, QED 0.5
Compound (SMILES): N#Cc1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIKey: LZOXZIGBRAVWHE-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.41, ALogP 4.24, HBA 5, HBD 0, PSA 74.81, QED 0.49
Compound (SMILES): CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
InChIKey: YDPMMWAOCCOULO-JBRSBNLGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 residues) (unknown origin) transfected in human HCT116 cells incubated for 18 hrs in presence of efflux inhibitor verapamil by NanoBRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 527.62, ALogP 4.21, HBA 7, HBD 3, PSA 101.16, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): C[C@@H]1SC(c2cccs2)=N[C@H]1CO
InChIKey: ZUJITGFVHDARMS-BQBZGAKWSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.33, ALogP 1.99, HBA 4, HBD 1, PSA 32.59, QED 0.81
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: AKGTYUDYJSLFDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of wild-type human partial length AXL (R497 to Y821 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 565.69, ALogP 3.31, HBA 11, HBD 1, PSA 122.78, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C)C3)ccn1
InChIKey: CIEHAYBWEMOJMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of CYP3A5 in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1CO
InChIKey: ZVWPMYHMXUXIMC-CBAPKCEASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human 5-HT1B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): CCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: BVZAVSLGIRKNFC-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.46, ALogP 3.89, HBA 4, HBD 1, PSA 41.82, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIKey: RNMAUIMMNAHKQR-QFBILLFUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.54, ALogP 7.08, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: WIXZFNIBMHEUJH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 3.31, HBA 5, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIKey: MATVLUWHSFXXRL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.55, ALogP 3.72, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
InChIKey: YDPMMWAOCCOULO-JBRSBNLGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Halo-tagged Histone H3.3 from Nanoluc-ATAD2 BD (962 to 1119 residues) (unknown origin) transfected in human HCT116 cells incubated for 18 hrs in presence of efflux inhibitor elacridar by NanoBRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 527.62, ALogP 4.21, HBA 7, HBD 3, PSA 101.16, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: AKGTYUDYJSLFDE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human partial length Aurora A (E122 to K401 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 565.69, ALogP 3.31, HBA 11, HBD 1, PSA 122.78, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C)C3)ccn1
InChIKey: CIEHAYBWEMOJMN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in rat primary cortical neurons assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 387.44, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 2 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): C[C@@H]1SC(c2ccccc2O)=N[C@H]1CO
InChIKey: ZVWPMYHMXUXIMC-CBAPKCEASA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) by calcium release assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 223.3, ALogP 1.63, HBA 4, HBD 2, PSA 52.82, QED 0.8
Compound (SMILES): CCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: BVZAVSLGIRKNFC-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) by calcium release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.46, ALogP 3.89, HBA 4, HBD 1, PSA 41.82, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIKey: RNMAUIMMNAHKQR-QFBILLFUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.54, ALogP 7.08, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: WIXZFNIBMHEUJH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 3.31, HBA 5, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): CC(C)(O)CNC(=O)CC1CSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: DUBUCROMSYFQOW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2
InChIKey: MATVLUWHSFXXRL-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of human PDE11A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.55, ALogP 3.72, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: AKGTYUDYJSLFDE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT (unknown origin) using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.69, ALogP 3.31, HBA 11, HBD 1, PSA 122.78, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C)C3)ccn1
InChIKey: CIEHAYBWEMOJMN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1 expressed in human HEK cells assessed as reduction in radiolabeled glycine uptake by scintillation proximity assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.44, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): CCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: BVZAVSLGIRKNFC-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at 5-HT1B receptor (unknown origin) by Tango assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 307.46, ALogP 3.89, HBA 4, HBD 1, PSA 41.82, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIKey: RNMAUIMMNAHKQR-QFBILLFUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132G mutant (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 489.54, ALogP 7.08, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: WIXZFNIBMHEUJH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10940 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.55, ALogP 3.31, HBA 5, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): CC(C)(O)CNC(=O)CC1CSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: DUBUCROMSYFQOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Spa Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H] 25-hydroxycholesterol using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromotography. 50 nM RORγ (A262-S507) is incubated with test compound at varying concentrations for 15 min at room temperature in PBS buffer containing 0.5% fatty acid free BSA. 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 15 min. 4 mg/mL of Ysi Copper HIS-TAG SPA Beads (Perkin Elmer) are added, and the mixture is incubated for 30 min. The reaction is read on a MicroBeta Trilux scintillation plate reader (Perkin Elmer).
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2OC(C)C)C3)ccn1
InChIKey: CIEHAYBWEMOJMN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by electrophysiology QPatch assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.39, HBA 6, HBD 0, PSA 84.04, QED 0.69
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human full length N-terminal His-tagged carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): CCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: BVZAVSLGIRKNFC-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Antagonist activity at 5-HT4 receptor (unknown origin) by Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.46, ALogP 3.89, HBA 4, HBD 1, PSA 41.82, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIKey: RNMAUIMMNAHKQR-QFBILLFUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132L mutant (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 489.54, ALogP 7.08, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: WIXZFNIBMHEUJH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using all-trans-retinal as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 478.55, ALogP 3.31, HBA 5, HBD 0, PSA 94.37, QED 0.57
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: XMNLWOQHMQRHDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using all-trans-retinal as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 521.62, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: YAIQQAHCNJQINN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 384.24, ALogP 2.87, HBA 5, HBD 1, PSA 95.05, QED 0.7
Compound (SMILES): Cc1cc2ncn(CC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Sc3ccccc3)c2cc1C
InChIKey: AGMAPYKKSIMHTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 486.02, ALogP 4.99, HBA 6, HBD 1, PSA 95.05, QED 0.39
Compound (SMILES): CCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: BVZAVSLGIRKNFC-BBRMVZONSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity at 5-HT1D receptor (unknown origin) by Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.46, ALogP 3.89, HBA 4, HBD 1, PSA 41.82, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(SC2CCCCC2)cc1Cl
InChIKey: KTMCVAZXKKRHMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465, ALogP 4.15, HBA 6, HBD 2, PSA 107.08, QED 0.59
Compound (SMILES): C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1
InChIKey: RNMAUIMMNAHKQR-QFBILLFUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132S mutant (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.54, ALogP 7.08, HBA 5, HBD 2, PSA 76.38, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: WIXZFNIBMHEUJH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+ as cofactor and varied concentration of propionaldehyde as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by fluorescence assay
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 478.55, ALogP 3.31, HBA 5, HBD 0, PSA 94.37, QED 0.57