lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)c1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O
InChIKey: XIBYSMPUNMZEDF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant N-terminal GST-tagged human HDAC6 (1 to 1215 residues) expressed in Baculovirus infected insect cells using RHKK-Ac as substrate by fluorimetric assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 445.52, ALogP 4.14, HBA 5, HBD 2, PSA 89.95, QED 0.22
Compound (SMILES): Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1
InChIKey: ILHNIWOZZKIBNW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) mediated m6A methylation by HPLC analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.24, ALogP 5.13, HBA 5, HBD 3, PSA 87.39, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: CFCNKBNDWQNSIO-OMRDMUBESA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP using BODIPY-FL-casein as substrate incubated for 30 mins by Enz-Check protease assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 757.89, ALogP 1.88, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)c(OCC4CCCCN4C)cc3[nH]c2=O)ccc1C#N
InChIKey: SNBIPUDRMOXTPE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 466.97, ALogP 4.54, HBA 6, HBD 2, PSA 90.38, QED 0.53
Compound (SMILES): O=C(CSC(c1cc(F)cc(F)c1)P(=O)(O)O)NO
InChIKey: CHWZNLZHQNRDMJ-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis IspC expressed in Escherichia coli M15 using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 313.22, ALogP 1.38, HBA 4, HBD 4, PSA 106.86, QED 0.37
Compound (SMILES): Cc1cc(C)n(C(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)n1
InChIKey: QAFGXLLHNLFWJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.47, ALogP 1.46, HBA 6, HBD 1, PSA 115.36, QED 0.85
Compound (SMILES): Cc1cccc(C)c1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: GVIJVUDFXPYMNR-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 435.59, ALogP 3.73, HBA 6, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): COc1cccc(C(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)c1
InChIKey: RKYZXRFHJBMXQG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.43, ALogP 3.61, HBA 3, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): CC1CCCC2(C1)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: RYFHRSBVYHHCEC-XQMXURKASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of recombinant mouse HDAC6 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 569.7, ALogP 1.72, HBA 6, HBD 5, PSA 156.94, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: ZMBJSZYTIJFURY-YVHASNINSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 784.66, ALogP -0.02, HBA 7, HBD 8, PSA 241.28, QED 0.04
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC2)ccc1C(F)(F)F
InChIKey: DAFUUYWXBRQLNF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of cathepsin C in human THP1 cells using H-Gly-Phe-AFC as substrate preincubated for 4 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 596.65, ALogP 6.12, HBA 8, HBD 2, PSA 82.2, QED 0.29
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc(O)cc2C)cc2[nH]ncc12
InChIKey: YVZNTCRMIJSHDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human His-tagged JAK2 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ALLGHPNHKRGCFZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 375.34, ALogP 0.78, HBA 7, HBD 1, PSA 101.18, QED 0.71
Compound (SMILES): O=c1cc(-c2ccccc2)sc2c1ccc1ccccc12
InChIKey: FIPDWTYFDMUSNT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 288.37, ALogP 5.08, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: RUIDIXNBXJRQGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 497.37, ALogP 3.28, HBA 8, HBD 4, PSA 155.23, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(Cl)cc32)cc1
InChIKey: BQXYNQBAMODFJS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were determined. HDAC 1 to 11 can be assayed by using acetylated AMC-labeled peptide substrate. The Substrate 1, a fluorogenic peptide from p53 residues 379-382 (RHKKAc) is used for all MAC 1 to 11 but HDAC8, which has a substrate II (RHKAcKAc), a fluorogenic diacyl peptide based on residues 179-382 of p53. Compounds were tested in 10-dose 1050 mode in duplicate with 3-fold serial dilution starting at 10 uM.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 449.89, ALogP 3.23, HBA 6, HBD 2, PSA 93.33, QED 0.35
Compound (SMILES): NCc1cnc(S(=O)(=O)c2ccc3ccccc3c2)s1
InChIKey: KZRWEQFGGQHQBJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 3 hrs followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 304.4, ALogP 2.59, HBA 5, HBD 1, PSA 73.05, QED 0.81
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1C(N)=O
InChIKey: DDVZCQMFWBEKAW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter measured after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 432.52, ALogP 3.25, HBA 6, HBD 2, PSA 89.71, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: MTZNLMGFYVEIAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 586.69, ALogP 3.48, HBA 10, HBD 3, PSA 132.03, QED 0.26
Compound (SMILES): C[C@@H](Nc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12)c1ccc(Cl)cc1
InChIKey: KZJLHYQNEJSYNN-CQSZACIVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of C-terminal FLAG-tagged recombinant mTOR (1362 to 2549 residues) (unknown origin) using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins by AlphaScreen assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 402.89, ALogP 5.22, HBA 4, HBD 2, PSA 80.9, QED 0.48
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIKey: WYRZUNNRZCHIBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 405.77, ALogP 2.94, HBA 8, HBD 0, PSA 125.31, QED 0.29
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cncc(OC)c2)c1
InChIKey: VBXVNTNGJXUCRD-LJQANCHMSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.52, ALogP 2.6, HBA 6, HBD 3, PSA 120.86, QED 0.14
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc([C@@H](C)N)cc4)no3)n2)cc1
InChIKey: BRGUQOISTYVOBM-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HCT116 cells assessed as reduction in histone H2AX phosphorylation by Hoechst staining-based immunofluorescence microscopic analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.56, ALogP 4.25, HBA 8, HBD 2, PSA 137.99, QED 0.43
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@H]3[C@H]2O)O[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c1N
InChIKey: CCBLBEZWGSZRIQ-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 665.41, ALogP -3.19, HBA 19, HBD 8, PSA 346.96, QED 0.13
Compound (SMILES): Cn1c(Oc2ccc(-c3ccccc3)cc2)cc(=O)n(O)c1=O
InChIKey: JDYMQDJRSABCGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.31, ALogP 2.24, HBA 6, HBD 1, PSA 73.46, QED 0.75
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IABIXDUXGHDRKJ-MZPDUBGKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 965.13, ALogP -1.43, HBA 11, HBD 11, PSA 323.37, QED 0.06
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Br)c(F)c5)CC4)cc3)[nH]c2c1=O
InChIKey: OTBMQUFAMUDIIY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from recombinant human A3 adenosine receptor expressed in CHO cell membranes measured after 45 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 605.49, ALogP 2.9, HBA 7, HBD 2, PSA 124.16, QED 0.33
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: QZIXPPJOQTVBNB-MFRTWQQUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 642.42, ALogP -0.28, HBA 18, HBD 5, PSA 289.19, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncccc2=O)cc1
InChIKey: AGGBYOWAAYNKED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA 1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 320.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 251.27, ALogP -0.12, HBA 5, HBD 1, PSA 95.05, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccccc2)=N/O)cc1
InChIKey: LTVXYZWOBJFCSU-CAPFRKAQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.42, ALogP 1.07, HBA 5, HBD 3, PSA 121.85, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c([S+]([O-])c2ccccc2)cc1Br
InChIKey: WMAKPMGOFNHAFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 447.33, ALogP 0.99, HBA 5, HBD 3, PSA 132.55, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIKey: NJLJERSUNSGYJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 448.86, ALogP 4.13, HBA 4, HBD 2, PSA 103.78, QED 0.55
Compound (SMILES): CC(=O)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: TZLKQKCGJBWURI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.41, ALogP 2.46, HBA 4, HBD 1, PSA 58.36, QED 0.94
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: IMPYGBALZYSTLH-FQLXRVMXSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 753.78, ALogP 5.14, HBA 13, HBD 3, PSA 209.24, QED 0.02
Compound (SMILES): CN1C[C@H]2N(C(=O)C3(O)CCS(=O)(=O)CC3)CC[C@@]2(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: LWIUACLWPFXZHB-ZJSXRUAMSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Activity at RORalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 690.63, ALogP 3.77, HBA 7, HBD 1, PSA 112.06, QED 0.38
Compound (SMILES): COC(=O)C1CCN(C(=O)c2ccc(COc3ccc4nc(N)sc4c3)cc2)CC1
InChIKey: ABRPMRGSTZUQTH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 3.48, HBA 7, HBD 1, PSA 94.75, QED 0.63
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(NCc3ccccn3)cc2)cc1
InChIKey: CHBNYGNLYCDDFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of 3[H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cell membranes measured after 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 434.5, ALogP 6.35, HBA 5, HBD 1, PSA 64.36, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)cc2)=N/OCc2ccccc2)cc1
InChIKey: CXSJGTQCIOGSOV-NJNXFGOHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 439.49, ALogP 2.79, HBA 6, HBD 3, PSA 131.08, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(N3CCCCCC3)cc2=O)cc1
InChIKey: NLPXHYNRFPBTRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA 1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 348.43, ALogP 1.26, HBA 6, HBD 1, PSA 98.29, QED 0.9
Compound (SMILES): CC1=C(C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-RPXCRIMDSA-N
Target: Proteasome subunit beta type-5 (SINGLE PROTEIN), Mus musculus
UniProt: O55234
Assay: Inhibition of 20S proteosome beta 5 in mouse A20 cells by ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIKey: ZEWHDSKODOORKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from recombinant human adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 2.14, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): C=CCCn1cc(-c2cnc(OC)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: IPQLFXYRKFCCRJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 408.46, ALogP 2.45, HBA 6, HBD 1, PSA 89.45, QED 0.63
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12
InChIKey: MDSNOUPPFQBVBS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1704.51 nM (pChEMBL 5.769999980926514)
Descriptors: MW 489.54, ALogP 7.67, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): COc1nn2cc(-c3c(CO)n(Cc4ccccc4Cl)c4ccc(OC(F)(F)F)cc34)nc2s1
InChIKey: WCQNUEKQADFUPV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in in human platelets assessed as inhibition of P-selectin activation
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 508.91, ALogP 5.51, HBA 8, HBD 1, PSA 73.81, QED 0.33
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CCC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: RBVSNINJAAQHQT-UHFFFAOYSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 486.5, ALogP 4.13, HBA 8, HBD 2, PSA 99, QED 0.4
Compound (SMILES): CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCOC4)CC3)c(-c3nc(C)no3)cc2c1
InChIKey: MUONIRNLLGRCTP-GOSISDBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at GAL4-VP16-fused KOR (unknown origin) expressed in human U2OS cells co-expressing Tango-OPRK1-BLA assessed as inhibition of U-50488-induced beta-arrestin migration after 4 hrs by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 425.51, ALogP 3.64, HBA 7, HBD 1, PSA 76.31, QED 0.67
Compound (SMILES): COCc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: MZHPEELZCYWEHG-QGZVFWFLSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 554.58, ALogP 4.46, HBA 8, HBD 2, PSA 112.16, QED 0.33
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5nnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: ZFYDGIYXTNSUBK-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 675.41, ALogP -2.95, HBA 21, HBD 7, PSA 342.54, QED 0.1
Compound (SMILES): C=CC(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: ZPJZUNKZSHRLML-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 430.51, ALogP 3.79, HBA 7, HBD 3, PSA 91.41, QED 0.47
Compound (SMILES): C#CCN(CC#C)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: REAJNGQFHWZSAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 276.36, ALogP 0.44, HBA 3, HBD 1, PSA 63.4, QED 0.77
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(F)c2)n1)[C@@H](CC)N(O)C=O.N.N
InChIKey: CTMLNRVMRGLLNE-DWBSNKBKSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 617.63, ALogP 2.17, HBA 8, HBD 6, PSA 215.33, QED 0.05
Compound (SMILES): O=C1Nc2ccc(-c3cccs3)cc2C1=O
InChIKey: YOFGZEWPLABWQJ-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GTA4 receptor
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 229.26, ALogP 2.55, HBA 3, HBD 1, PSA 46.17, QED 0.76
Compound (SMILES): Nc1nc(-c2ccccc2)nc2sc(-c3ccccc3)nc12
InChIKey: CCWIRVKMRZKCHH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 304.38, ALogP 4, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OP(=O)(N[C@@H](C)C(=O)OC)Oc1ccccc1.N.N.N
InChIKey: IGDMQCBIBDJECC-CWSARAQLSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 903.83, ALogP 3.57, HBA 14, HBD 7, PSA 315.74, QED 0.01
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCCNC(=S)NC45CC6CC(CC(C6)C4)C5)c2c1)CCCC3
InChIKey: XKQZQFKGCCBLCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 548.84, ALogP 7.31, HBA 4, HBD 3, PSA 58.21, QED 0.19
Compound (SMILES): CCN1CCN(c2cccc3c2CCN3S(=O)(=O)c2ccccc2)CC1
InChIKey: XEMCNPZNSNBIMI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human recombinant histamine H3 receptor expressed in CHO-K1 cells incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.51, ALogP 2.58, HBA 4, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): COc1cc(-c2cc3cccc(C)c3oc2=O)cc(OC)c1OC
InChIKey: GJHMFSWAQGAFON-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cells assessed as suppression of NECA-induced decrease of cAMP accumulation by Glo-sensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.35, ALogP 3.79, HBA 5, HBD 0, PSA 57.9, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LFNQMWJMSBXZBR-OBXLUMITSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 873.11, ALogP 2.34, HBA 10, HBD 6, PSA 218.62, QED 0.1
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(Cl)cc1Cl
InChIKey: NGYGCHRHGPTEAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.3, ALogP 3.27, HBA 5, HBD 1, PSA 102.06, QED 0.81
Compound (SMILES): C=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3F)c2C)C1
InChIKey: OSLWRSOLKHYZCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Enzyme Assay: The inhibitory activity of the present compounds against Btk was assessed in a biochemical enzyme assay. Assay plates in 384 well format were prepared with 8-point serial dilutions for the test compounds on a Thermo CatX workstation equipped with a Innovadyne Nanodrop Express. The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO. The kinase reactions were started by stepwise addition of 4.5 ul per well of peptide/ATP-solution (4 uM FITC-Ahx-TSELKKWALYDYMPMNAND-NH2, 164 uM ATP) in kinase buffer (50 mM HEPES, pH 7.5, 1 mM DTT, 0.02% Tween20, 0.02% BSA, 0.6% DMSO, 10 mM beta-glycerophosphate, and 10 uM sodium orthovanadate, 18 mM MgCl2, 1 mM MnCl2) and 4.5 ul per well of enzyme solution (6.4 nM full-length human recombinant BTK) in kinase buffer. Kinase reactions were incubated at 30° C. for 60 minutes and subsequently terminated by addition of 16 ul per well of stop solution (100 mM HEPES pH 7.5, 5% DMSO, 0.1% Caliper coating reagent, 10 mM EDTA, and 0.015% Brij35). Kinase reactions were analyzed on a Caliper LC3000 workstation by separating phosphorylated and unphosphorylated peptides and kinase activities were calculated from the amounts of newly formed phospho-peptide. Inhibition data were calculated by comparison to control reactions without enzyme (100% inhibition) and without inhibitors (0% inhibition). The concentration of inhibitor required for 50% inhibition (IC50) was calculated from the inhibition in response to inhibitor concentrations.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.53, ALogP 4.22, HBA 6, HBD 2, PSA 110.44, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@@H]3CCN(C#N)C3)on2)cc1OC
InChIKey: GLXWRJDUQUUWQA-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.36, ALogP 1.64, HBA 7, HBD 1, PSA 100.62, QED 0.82
Compound (SMILES): CCN1CCN(c2cnn(-c3ccc(S(N)(=O)=O)cc3)c(=O)c2Cl)CC1
InChIKey: MIZOVKCXRDKVOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic CA 1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 485.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.89, ALogP 0.68, HBA 7, HBD 1, PSA 101.53, QED 0.81
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)c(Cl)c2)cc1
InChIKey: ZOCBKLKCLNCENK-DLBZAZTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Tracer Red binding to human ERG expressed in membranes by fluorescence polarization assay
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 425.88, ALogP 4.04, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: XWASFAWNEBGWJU-IDBRVYLJSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 917.12, ALogP -1.75, HBA 12, HBD 13, PSA 352.39, QED 0.03
Compound (SMILES): COc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: SVHOPJCSYNTLAH-RPKMEZRRSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 376.35, ALogP -2.74, HBA 12, HBD 4, PSA 197.93, QED 0.42
Compound (SMILES): Cc1nn(-c2nc3ccc(Cl)c(Cl)c3[nH]2)c(O)c1C1OC(=O)c2ccccc21
InChIKey: VIQXILLOJLATEF-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 415.24, ALogP 4.33, HBA 6, HBD 2, PSA 93.03, QED 0.48
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCP(=O)(O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: UPGVKKCQHRSRKC-FGZHOGPDSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 610.6, ALogP 2.84, HBA 8, HBD 6, PSA 207.74, QED 0.04
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@@H](NC(C)C)C4)cc3)sc2n1
InChIKey: JAQANAMSDCJFSC-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.61, ALogP 3.74, HBA 6, HBD 3, PSA 83.28, QED 0.52
Compound (SMILES): Cc1cnc(CNC(=O)c2csc(CCNCCc3nc4ccccc4[nH]3)n2)nc1.Cl.Cl.Cl
InChIKey: CEINYMVFMALXDA-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 421.53, ALogP 2.42, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: PQISXOFEOCLOCT-UUOKFMHZSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.2, ALogP -0.69, HBA 15, HBD 7, PSA 327.89, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QBDRUEHIJBEDSE-OWJRSXPWSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.099 nM (pChEMBL 10)
Descriptors: MW 3829.28
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)s1
InChIKey: YJLAMQHRJPJWGQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 390.87, ALogP 5.01, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: FZMXPDOZRMFHJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cell membranes after 1 hr by microbeta plate reader method
Measurement: Ki = 1681 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.01, ALogP 5.84, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)[s+]1[O-]
InChIKey: FGIDWKHGJPGXEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 323.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 428.54, ALogP 4.19, HBA 6, HBD 0, PSA 84.13, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(N)nc3c2CC(C)CC3)cc1
InChIKey: NYQVUBZULKNKET-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 269.35, ALogP 2.86, HBA 4, HBD 1, PSA 61.03, QED 0.91
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(O)c1
InChIKey: FIYFCZJQDWQCTF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c32)cc1
InChIKey: CXZAIZARJJGIOV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.8, ALogP 6.37, HBA 3, HBD 1, PSA 59.3, QED 0.28
Compound (SMILES): COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1
InChIKey: LXZMHBHEXAELHH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human SLC22A2 expressed in HEK293 cells in presence of para-aminohippuric acid/metformin
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.57, ALogP 4.28, HBA 7, HBD 1, PSA 114.62, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCCc2cccc(Br)c2)C3)n(C)c1=O
InChIKey: DGHLLMFHASRJAN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 432.32, ALogP 1.64, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: SKAXSGOLYXWZMF-OJJQZRKESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 678.23, ALogP -0.17, HBA 7, HBD 9, PSA 264.48, QED 0.05
Compound (SMILES): Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C4CCNCC4)cc3)nc12.Cl
InChIKey: RYCYAEKBALFRQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by whole cell patch clamp method
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 337.4, ALogP 3.5, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CC(C)N1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: ZFJYBIDCQXNLFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 in human NCI-H1299 cells assessed as reduction in BAD phosphorylation at Ser-112 residue incubated for 4 hrs by ELISA
Measurement: EC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 458.57, ALogP 3.36, HBA 9, HBD 2, PSA 92.5, QED 0.47
Compound (SMILES): Fc1cc(/N=C/c2ccc3[nH]ncc3c2)ccc1Cl
InChIKey: HTITXSLPSJHZIN-REZTVBANSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as decrease in H2O2 production using p-tyramine as substrate incubated for 20 mins by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 273.7, ALogP 4.11, HBA 2, HBD 1, PSA 41.04, QED 0.7
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(c2nc3ccc(-c4cccc(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
InChIKey: QTLKEMOUBMXNFP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 590.11, ALogP 4, HBA 9, HBD 2, PSA 158.14, QED 0.26
Compound (SMILES): O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(Cl)ccc2o1
InChIKey: AODXAAOVEFUMQT-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 448.95, ALogP 4.62, HBA 6, HBD 1, PSA 61.61, QED 0.34