lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N(CC(C)(C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: BSZYVXRTYQVSAC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 155.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 378.56, ALogP 5.16, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCNC(=O)N[C@H]4CC[C@@H](Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1
InChIKey: QJZSKXPDZKWNIF-ZMZOSUEXSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST fusion tagged human BTK expressed in baculovirus expression system using FAM-P2 peptide solution as substrate incubated for 10 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 980.48, ALogP 5.24, HBA 15, HBD 6, PSA 253.53, QED 0.03
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(C(F)(F)F)c4)CC3)cc2oc1=O
InChIKey: KOLQZDAHCMXISM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.48, ALogP 5.72, HBA 4, HBD 0, PSA 42.68, QED 0.47
Compound (SMILES): CC(C)c1ccc(/N=N/c2ccc(OCCc3ccc(OC(C)(C)C(=O)O)cc3)cc2)cc1
InChIKey: UNSPUYCQJAYVEX-ZQHSETAFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 446.55, ALogP 7.09, HBA 5, HBD 1, PSA 80.48, QED 0.34
Compound (SMILES): O=C(NC1c2ccccc2Oc2cc(CC(F)(F)F)ccc21)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: DOBDETZVFYFXQU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 468.35, ALogP 5.12, HBA 3, HBD 2, PSA 71.19, QED 0.52
Compound (SMILES): O=C(Nc1cccc2[nH]c(=O)ccc12)c1ccc([N+](=O)[O-])o1
InChIKey: WPPPNWJVCNOZRO-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.24, ALogP 2.28, HBA 5, HBD 2, PSA 118.24, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3ccsc3)c2)cc1
InChIKey: YOAWFEZESIGDKM-OWOJBTEDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 322.39, ALogP 4.1, HBA 4, HBD 2, PSA 62.22, QED 0.56
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(Cl)c2)nc1C(F)F
InChIKey: CAHWFUWISRRLIM-SFHVURJKSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 369.84, ALogP 4.88, HBA 4, HBD 1, PSA 61.03, QED 0.71
Compound (SMILES): Cc1cc(Nc2nc(SCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)nn3cccc23)n[nH]1
InChIKey: FWJQLBLNLGDLIU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc-Lys(TFA)-AMC as fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.55, ALogP 4.77, HBA 8, HBD 4, PSA 126.02, QED 0.19
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2cccc(NC(=O)C3CC3)c2)[C@@H](O)[C@H]1O
InChIKey: IPAAJMGDJDXINR-OBZTUIKSSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.5, ALogP 2.28, HBA 7, HBD 4, PSA 126.29, QED 0.48
Compound (SMILES): c1cc(CN2CCOCC2)cc(Nc2nccc(NCCc3cnc[nH]3)n2)c1
InChIKey: FTIGOWUZQQHANO-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Displacement of tracer K9 from NLuc fused MARK3 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.47, ALogP 2.43, HBA 7, HBD 3, PSA 90.99, QED 0.55
Compound (SMILES): O=C(CCc1ncc[nH]1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YUXKBFIJGKYGNB-DPIUEXTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): COCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)cc3)nc12
InChIKey: UQHYCVOVYJQJOY-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 366.47, ALogP 2.32, HBA 7, HBD 2, PSA 89.19, QED 0.59
Compound (SMILES): CN1CCN(C2(CNC(=O)c3ccccc3Oc3ccccc3)CCCCC2)CC1
InChIKey: VTZAMGGKLWWOOS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 1005 nM (pChEMBL 6)
Descriptors: MW 407.56, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CN[C@H]1CCN(C(=O)c2ccnc(C(=O)Nc3cccc([C@H](C)Cc4nncn4C)c3)c2)C1
InChIKey: FGBMWTKHANJZHA-UZLBHIALSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 2.24, HBA 7, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1Cl
InChIKey: XESDYSFEWULBLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 385.23, ALogP 2.37, HBA 4, HBD 1, PSA 97.54, QED 0.82
Compound (SMILES): Cc1cccnc1C(NC(=O)c1cc2cccc(C)c2[nH]1)C1CC1
InChIKey: QXMZPTHMVZPHBT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of MMSET (953 to 1240 residues) (unknown origin) by Alpha Screen assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 319.41, ALogP 4.06, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cl.O=C(Cc1cc[nH]c1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DLJSEZYVJSIPMT-BKTSAOQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 449.55, ALogP 2.01, HBA 5, HBD 4, PSA 97.82, QED 0.56
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2c(ccn2C)n1
InChIKey: XIEZMAUGHWKZDR-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.46, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Cc1cc2nc(NC3CC3)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: YCGAMLBRDXJFJF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.46, ALogP 4.23, HBA 6, HBD 1, PSA 63.17, QED 0.68
Compound (SMILES): O=C(c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1)N1CCOCC1
InChIKey: XVLUQZHJYRGOQO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 267.6 nM (pChEMBL 6.570000171661377)
Descriptors: MW 465.48, ALogP 2.52, HBA 8, HBD 3, PSA 104.3, QED 0.6
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5cc(C)n(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: DCICBNJZIPJSJF-XQZLXVFMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 518.55, ALogP 2.99, HBA 11, HBD 3, PSA 138.16, QED 0.31
Compound (SMILES): CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccc2ccc(N)nc2c1
InChIKey: MQJOELPKXRGLMJ-HSGBFHSBSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 419.49, ALogP 1.56, HBA 9, HBD 4, PSA 139.34, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: YJRJFQXQDZRLDE-POPBBVCPSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 73.28 nM (pChEMBL 7.130000114440918)
Descriptors: MW 991.2, ALogP -0.56, HBA 11, HBD 12, PSA 349.23, QED 0.03
Compound (SMILES): O=C(Nc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: ALIKNKRWNNBGIT-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of mouse UT-B expressed in MDCK cells
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 455.37, ALogP 4.26, HBA 6, HBD 2, PSA 131.55, QED 0.42
Compound (SMILES): Cc1cc(F)c(N2CCN(c3c(C)n[nH]c3C)CC2)cc1C(=O)O
InChIKey: BCOQZZSLRNJWFA-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all trans retinol from human urine biotinylated RBP4 incubated for 16 hrs measured by Scintillation Proximity Assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 332.38, ALogP 2.5, HBA 4, HBD 2, PSA 72.46, QED 0.9
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CC7(CN(C)C7)C6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: BNSPEWBMGVWZFC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 727.91, ALogP 5.95, HBA 9, HBD 2, PSA 114.86, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: GHOCIVMLAZGKCO-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human HDAC11 using FAM-labeled acetylated peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 542.53, ALogP 5.19, HBA 4, HBD 2, PSA 86.71, QED 0.14
Compound (SMILES): CC1=C(C(=O)NCc2ccccc2O)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: XLVXAIVQZPBDIW-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.95, ALogP 4.89, HBA 7, HBD 4, PSA 111.78, QED 0.32
Compound (SMILES): O=C(C(O)c1cccc2cccnc12)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIKey: NHAPJLUJUJSIDQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.53, ALogP 1.28, HBA 8, HBD 1, PSA 122.16, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCCn2nncc2COC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIKey: PHFICBPNNVFUMG-VMTJQXTBSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1072.19
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: MDQRUFOIILWCQL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by alphascreen assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 492.55, ALogP 6.31, HBA 6, HBD 2, PSA 67.66, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)c1ccccc1)C(=O)C(F)(F)F
InChIKey: UCVMAMCBTMUEHG-PUHATCMVSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Enzyme Inhibition Assay: Enzyme activity is measured by observing the increase in fluorescence intensity caused by cleavage of a peptide substrate containing a fluorophore, whose emission is quenched in the intact peptide.Assay buffer: 500 mM Tris pH 8.0, 200 mM NaCl, 0.025% CHAPS, 0.005% BSGEnzyme: human HtrA1 Cat-PDZ, final concentration 1 nMSubstrate: Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys, final concentration 500 nM (from Innovagen Cat: SP-5076-1, Lot: 89584.02)Mca=(7-Methoxycoumarin-4-yl)acetylDnp=2,4-DinitrophenylFinal volume: 51 μl
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 590, ALogP 3.6, HBA 6, HBD 3, PSA 130.15, QED 0.31
Compound (SMILES): C[C@@H](CN1CCC(c2n[nH]c3ccccc23)CC1)NC(=O)c1ccc(F)cc1
InChIKey: AKNKYCWOAJATMJ-HNNXBMFYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.7, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): CCC(=O)N(CC1(N2CCN(C(C)c3ccccc3)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
InChIKey: ADQJTHBSZROYBX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 60 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 504.6, ALogP 4.77, HBA 5, HBD 0, PSA 48.91, QED 0.54
Compound (SMILES): CN(CCS(C)(=O)=O)c1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: YXHBJNCYPVRRNG-UWQCJCJPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 610.67, ALogP 2.12, HBA 13, HBD 2, PSA 163.51, QED 0.25
Compound (SMILES): COc1ccccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: UDIOCBZOGRLYJE-CYBMUJFWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 144.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 366.43, ALogP 2.15, HBA 7, HBD 3, PSA 92.58, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H]3CCOC3)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: ZOYCRCDJRGDOQX-IBGZPJMESA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Enzyme Assay: Microtubule-stimulated ATPase activity assay is used to measure KIF18A enzyme activity after treatment with compound. Compounds were 2-fold serially diluted in DMSO (Sigma Inc) over 22-point concentration range. Recombinant human KIF18A (1-467 His-tagged) protein was expressed using a baculovirus system and purified by affinity chromatography by Amgen Inc. Concentrations of KIF18A protein, microtubules (MT), and ATP in the reaction were optimized for standardized homogenous enzyme assay using ADP-Glo Kinase/ATPase Assay Kit (Promega Inc). The assay measures ADP formed from the ATPase reaction. Prepare reaction buffer [(15 mM Tris, pH 7.5 (Teknova Inc), 10 mM MgCl2 (JT Baker Inc), 0.01% Pluronic F-68 (Life Technologies Inc), 1 μM Taxol (Cytoskeleton Inc), and 30 μg/mL pig microtubules (Cytoskeleton Inc)]. Add compound and KIF18A protein (30 nM) to prepared reaction buffer and incubated for 15 minutes at room temperature, next add ATP (at Km, 75 μM) to the reaction mixture and incubated for an additional 15 minutes at room temperature. Mix 5 μl of ADP-Glo™ Reagent and 2.5 μl of the reaction mixture and incubate for 40 minutes at room temperature. Add 10 μl ADP-Glo Detection Reagent and incubate for 40 minutes at room temperature. Read luminescence using EnVision microplate reader with ultra-luminescence module (Perkin Elmer Inc). Concentration-response curve-fitting and IC50 determination was performed using Genedata Screener Software (Standard 15.0.1, Genedata Inc) with a four-parameter logistic regression fit model.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 562.64, ALogP 3.4, HBA 8, HBD 2, PSA 116.76, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCC(=O)N(C)CC(=O)NC(C)(C)C)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: WBQNIFUERZUTDP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of CELT-228 from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 533.63, ALogP 3.92, HBA 7, HBD 2, PSA 122.75, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(OCCOC)c4)nc32)c1
InChIKey: SRHREEZCKYAMCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.62, ALogP 5.12, HBA 9, HBD 2, PSA 120.26, QED 0.21
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C[C@@H](C)N1
InChIKey: LWPPVRZWNRKLJH-OAGGEKHMSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecipitation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 385.51, ALogP 1.56, HBA 5, HBD 2, PSA 73.37, QED 0.84
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(C)(C)O)cc(C(F)(F)F)n2)c1
InChIKey: GHUNAAQKVCXMRF-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 447.46, ALogP 4.05, HBA 6, HBD 2, PSA 92.93, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)CC(=C)C
InChIKey: GGLPOFNLJZZVAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 5.751 nM (pChEMBL 8.239999771118164)
Descriptors: MW 554.7, ALogP 5.53, HBA 9, HBD 3, PSA 99.58, QED 0.15
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(C2CCN(Cc3ccccc3)C2)C1=O
InChIKey: JEJOJVXORKVRDL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as increase in calcium mobilization incubated for 2.5 hrs by cellular based FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 457.37, ALogP 3.45, HBA 3, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): COc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIKey: ZKZPHQPTGZBOHB-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to extracellular DCN1 (unknown origin) assessed as dissociation constant incubated for upto 180 secs by label-free biolayer interferometry assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 542.05, ALogP 4.66, HBA 12, HBD 0, PSA 120.86, QED 0.17
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: PXJXLYRJAGOTQU-DFZDUAMZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cc1nc(N)c2ccn([C@@H]3C[C@H](CCc4ccc5ccc(N)nc5c4)[C@@H](O)[C@H]3O)c2n1
InChIKey: YTPDDIGFUMUGCW-SKRQURTPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.5, ALogP 2.37, HBA 8, HBD 4, PSA 136.1, QED 0.4
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(OC)cc2sc(C)nc12
InChIKey: NJWAIKXNUAFQBZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 570.69, ALogP 2.53, HBA 9, HBD 1, PSA 110.3, QED 0.43
Compound (SMILES): COc1ccc2c(c1)N(CCCC#Cc1cccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIKey: BDAIQDRMTRKUET-GOSISDBHSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 (DE3)-RIL
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.53, ALogP 4.42, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(Cl)c1F
InChIKey: SBHLSXMOPMFQEZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 522, ALogP 2.4, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1OC(=O)N1CCC1
InChIKey: XXLDSCWRJNBDQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.42, ALogP 3.34, HBA 3, HBD 2, PSA 74.43, QED 0.73
Compound (SMILES): Cn1c(NCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: NWOAECXIDGTDTA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK-3beta using prephosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 454.58, ALogP 4.57, HBA 7, HBD 2, PSA 84.73, QED 0.38
Compound (SMILES): CC(C)CN(c1ccccc1F)S(=O)(=O)c1ccc2c(c1)C(=O)CC(C1CCOCC1)O2
InChIKey: PXGJZQHHEGLUTR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) transfected in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 8 hrs by luciferase reporter gene assay
Measurement: IC50 = 4896 nM (pChEMBL 5.309999942779541)
Descriptors: MW 461.56, ALogP 4.44, HBA 5, HBD 0, PSA 72.91, QED 0.64
Compound (SMILES): COC(=O)c1nc(-c2ccco2)c(C(F)(F)F)cc1N
InChIKey: VSOSGZJMSRVWGW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 286.21, ALogP 2.73, HBA 5, HBD 1, PSA 78.35, QED 0.86
Compound (SMILES): Cl.O=C(Cc1cc[nH]c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DLJSEZYVJSIPMT-NYOJXWEGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse kappa opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 449.55, ALogP 2.01, HBA 5, HBD 4, PSA 97.82, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: IIVCDBIBOGOXBU-NXDMJTDOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1020.2
Compound (SMILES): Cc1ccc2c(c1)-n1c(nnc1[C@H]1CC[C@H](Oc3ccccn3)CC1)CC(O)C2
InChIKey: DDCXBLIOHUHHNV-KKLGJNPISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1A receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescent plate reader
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 390.49, ALogP 3.54, HBA 6, HBD 1, PSA 73.06, QED 0.74
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCCCCCC(=O)NO)s2)c(OC)c1
InChIKey: TWQBOHAJCMVISD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 12360 nM (pChEMBL 4.909999847412109)
Descriptors: MW 393.47, ALogP 2.62, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: PDNHZNUDWLUQQC-NRFANRHFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in presence of ATP incubated for 45 mins by Lance ultra assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 629.72, ALogP 2.58, HBA 10, HBD 3, PSA 168.14, QED 0.35
Compound (SMILES): O=c1ccc2c([nH]1)CCC(NCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)C2
InChIKey: MJGWIGHIQLEJMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 12.74 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.12, ALogP 6.35, HBA 4, HBD 3, PSA 69.81, QED 0.26
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: ZCHZOTXCLWRNTF-VJUOEERUSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 490.56, ALogP 2.96, HBA 10, HBD 4, PSA 140.57, QED 0.32
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(Cc4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: RTVLFJXYETXJBN-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 554.66, ALogP 4.3, HBA 8, HBD 3, PSA 142.36, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(/N=c2\[nH]c(=O)n(C[C@H](O)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIKey: YRGHQEUUFNBPHY-KRWDZBQOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Human P2X3 Receptor Inhibition Assay: Stably expressing cell line (C6BU-1 transfected with human P2X3 receptor gene (GenBank accession number Y07683) was used. The cells were seeded in a 96-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (8.3% fetal bovine serum, 8.3% horse serum, 1% antibiotic and antifungal in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. The medium was replaced with 4 μM Fluo-3-AM solution (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 10% BSA, and 0.08% Pluronic F-127, pH 7.5) and incubated at 37° C. under 5% dioxide carbon atmosphere for one hour. The plate was washed with washing buffer (20 mM HEPES, 137 mM NaCl, 2.7 KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, pH 7.5), each well was added with 40 μL of this buffer. The plate was placed in High-Throughput Screening System FDSS 3000 (Hamamatsu Photonics K.K.). Measurement of fluorescence intensity by FDSS 3000 was started, and 40 μl, of DMSO solutions containing different concentrations of the test, compound as prepared by dilution with dilution buffer (20 mM HEPES, 137 mM NaCl, 2.7 mM KCl, 0.9 mM MgCl2, 5.0 mM CaCl2, 5.6 mM D-glucose, 2.5 mM probenecid, 0.1.% Pluronic F-127, pH 7.5) were dispensed to each well through the built-in automatic dispenser. Five minutes after, 50 nM ATP solution (50 μL) prepared by dilution with the dilution buffer was dispensed through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 3 min. For each well, the specific maximum fluorescence intensity was calculated as the ratio of the maximum fluorescence intensity after addition of the ATP solution to the fluorescence intensity at the starting of the measurement. The 50% inhibitory concentration (IC50) was calculated under the assumption that the specific maximum fluorescence intensity without test compound is 0% inhibition and that the specific maximum fluorescence intensity when the dilution buffer was added in place of ATP solution is 100% inhibition, to evaluate the inhibitory activity of the test compound. FDSS software (Hamamatsu Photonics K.K.) was used for calculation of the specific maximum fluorescence intensity. IC50 was calculated using Microsoft Excel (Microsoft Corporation) and Ltd.).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 495.36, ALogP 2.07, HBA 8, HBD 3, PSA 121.84, QED 0.44
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cccnc3CC[C@H]2C2CC2)C1=O
InChIKey: QHEXIHFMBFZCSJ-WXVAWEFUSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 503.56, ALogP 2.71, HBA 6, HBD 2, PSA 120.94, QED 0.66
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccnc6)CC5)cc4)CC3)c2c1
InChIKey: HZDZFKPGNSHRDH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 2008 nM (pChEMBL 5.699999809265137)
Descriptors: MW 574.77, ALogP 6.06, HBA 6, HBD 1, PSA 79.26, QED 0.22
Compound (SMILES): Cc1cc(CCn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: VVMVYBJXHHXSSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.46, ALogP 4.15, HBA 6, HBD 1, PSA 86.35, QED 0.57
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2/N=N/c2ccccc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: VVIUBWSIGSHNCP-QNEJGDQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.6, ALogP 6.37, HBA 6, HBD 2, PSA 91.87, QED 0.19
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(OCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: GBAYBCPJSLOJHA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from adenosine A2A receptor membrane (unknown origin) measured after 60 mins by scintillation counting analysis
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 495.5, ALogP 3.23, HBA 11, HBD 3, PSA 164.41, QED 0.28
Compound (SMILES): CC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: AOMXASJNOXDGQS-MHORFTMASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.55, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): COc1cccc(/C=C/c2n[nH]c(=O)o2)c1
InChIKey: UJEQUBXUOJCFKP-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.21, ALogP 1.54, HBA 4, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): COc1cc(OC)cc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)c1
InChIKey: BIOGSGLOVMYWDH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 407.49, ALogP 3.01, HBA 7, HBD 3, PSA 109.78, QED 0.3
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(Cl)c1OC(C)(C)C(=O)O
InChIKey: HYKCTJDLYFUROT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.85, ALogP 4.18, HBA 7, HBD 1, PSA 95.58, QED 0.54
Compound (SMILES): COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(F)cc1
InChIKey: QAYNRSVXRSVFGO-CEUCYRDJSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 34210 nM (pChEMBL 4.46999979019165)
Descriptors: MW 345.35, ALogP 2.88, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: YTDWCUZDAXLKFU-JOCHJYFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation in human whole blood assessed as reduction in BTK phosphorylation incubated for 30 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.6, ALogP 4.16, HBA 9, HBD 2, PSA 115.44, QED 0.41
Compound (SMILES): O=S(=O)(Oc1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: HNBHTMGDVLPSOT-HSTUYHSTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 653.55, ALogP 7.27, HBA 7, HBD 0, PSA 73.02, QED 0.08
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](O)CC3)n2)cc1
InChIKey: LKMNVWCDUCOIDP-AULYBMBSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 7.42 nM (pChEMBL 8.130000114440918)
Descriptors: MW 395.39, ALogP 3.05, HBA 6, HBD 4, PSA 113.16, QED 0.62
Compound (SMILES): Cc1c(Nc2nc3c(s2)CCCC3=O)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
InChIKey: OGODHXWGKYDWLS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 583.98, ALogP 6.87, HBA 6, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)CCc2nc3cc(OC)ccc3[nH]2)cc1)c1ccccc1
InChIKey: KZEBVSZDNUJETP-HFVQNJLVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 614.75, ALogP 6.52, HBA 5, HBD 4, PSA 116.34, QED 0.07
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: HSRTVRBOFWARDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 319.39, ALogP 2, HBA 3, HBD 2, PSA 92.5, QED 0.9
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: LFRZWTUDQUJIOZ-ZWKOTPCHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human recombinant BACE2 catalytic domain using FRET substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.26, ALogP 4.7, HBA 5, HBD 2, PSA 89.6, QED 0.62
Compound (SMILES): CN(CC1CC1)C(=O)c1ccc(OCc2cncc(-n3cc(-c4ccn(C)n4)c4c(N)ncnc43)c2)cc1N
InChIKey: FYIWWRRUYQCKGQ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 523.6, ALogP 3.44, HBA 10, HBD 2, PSA 143, QED 0.29
Compound (SMILES): COc1ccc(F)cc1-n1[se]c2ccccc2c1=O
InChIKey: DULMUIKFSYXIGY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 3303.7 nM (pChEMBL 5.480000019073486)
Descriptors: MW 322.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: SGKSNHUSKUVYHG-CAMZNCDDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin receptor 3 expressed in human T-REx-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1215.47
Compound (SMILES): CN(C)C(=O)C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: GCEDZTWELCPACO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 0.832 nM (pChEMBL 9.079999923706055)
Descriptors: MW 496.48, ALogP 5.58, HBA 3, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCC(C)NC(=O)c2cccc(C)c2)c1
InChIKey: DGUKYJGWBQBUSU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 600.74, ALogP 5.4, HBA 6, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): O=C1c2nc3cccc(Br)c3n2CCN1Cc1ccc(Cl)cc1
InChIKey: MNMMYRNEABEESW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp electrophysiology assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 390.67, ALogP 4.11, HBA 3, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIKey: ZDIREJTXQKRZCD-CYMHYUIHSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.6, ALogP 4.21, HBA 6, HBD 3, PSA 113.24, QED 0.42
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](N(C)C)C3)ccn2)c1
InChIKey: QCYDGILMROAWBK-JXFKEZNVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 479.61, ALogP 3.09, HBA 8, HBD 1, PSA 96.25, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c2ccccc2)c(=O)n1Cc1ccc(F)c(F)c1
InChIKey: KHPDVVDNRUBARQ-YJWYJIRDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length human His-tagged AURA expressed in Baculovirus expression system in presence of ATP measured by Bradford protein assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 620.62, ALogP 4.81, HBA 6, HBD 4, PSA 137.98, QED 0.18
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O
InChIKey: JBZAFOCDCPBKSF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in HEK293T cells assessed as H3K27me3 levels incubated for 48 hrs by flow cytometry
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 491.38, ALogP 4.36, HBA 6, HBD 1, PSA 91.67, QED 0.58