lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(C)CC(C)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC(OC)OC)ccn1
InChIKey: JVBXQJUJOCLPLK-QBFSEMIESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 544.65, ALogP 5.29, HBA 9, HBD 2, PSA 107.73, QED 0.16
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCCCC[N+](=O)[O-])CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)CO
InChIKey: KWZZARXTPZZKNX-KOKWJLLBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 615.85, ALogP 7.29, HBA 7, HBD 1, PSA 115.97, QED 0.1
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: XQNWEBDHUKPBFV-GHRIWEEISA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 343.5, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccnc(Nc4ccc(S(=O)(=O)Nc5cc(C)no5)cc4)c3C#N)cc2)cc1
InChIKey: WKJFXCUHHGQVFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 using TMB as substrate preincubated for 210 mins followed by substrate addition and measured after 15 to 25 mins by spectrophotometric analysis
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 600.68, ALogP 5.57, HBA 9, HBD 3, PSA 167.08, QED 0.2
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(F)ccc2OC1C(F)(F)F
InChIKey: GTNDIAXXKPYXIW-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 263.15, ALogP 2.77, HBA 3, HBD 0, PSA 52.37, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c(O)c2O
InChIKey: MWTMFTAKBRZAHX-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) assessed as decrease in absorbance in presence of LDH, pyruvate kinase M2 and NADH by spectroscopic analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.84, ALogP 3.33, HBA 6, HBD 3, PSA 120.77, QED 0.43
Compound (SMILES): CO[C@H]1CC(=O)[C@]2(C)C1[C@H](OC(C)=O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
InChIKey: CTERVLHXMOVKJM-OKRFFIPOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.59, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): CN(C)CCN(C)c1ccc(Nc2cc3ncn(-c4c(Cl)cccc4Cl)c(=O)c3cn2)cc1
InChIKey: ZHWMQZKBMXXBFG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.4, ALogP 4.83, HBA 7, HBD 1, PSA 66.29, QED 0.41
Compound (SMILES): CC(N)CSc1cccc(Br)c1
InChIKey: CGFRYSKJIWNDKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 246.17, ALogP 2.89, HBA 2, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CCN1CCN(C(=O)c2cnc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIKey: RJABMGKNVKJZHS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 464.53, ALogP 3.2, HBA 9, HBD 1, PSA 100.03, QED 0.48
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccc3c(c2)OCO3)c1C
InChIKey: MWEQXZQIWDSMRM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 450.54, ALogP 5.03, HBA 7, HBD 1, PSA 87.5, QED 0.51
Compound (SMILES): CC(C)(CNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCOCC1
InChIKey: WBWADLLKNGUCBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphascreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.51, ALogP 3.38, HBA 5, HBD 1, PSA 59.39, QED 0.68
Compound (SMILES): O=C(O)c1ccc(N2C(=O)CCc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)ccc32)cc1O
InChIKey: PNLNCVHICCDDMY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-tagged FXR incubated for 1 hrs by alphascreen assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.41, ALogP 7.12, HBA 6, HBD 2, PSA 113.1, QED 0.25
Compound (SMILES): Brc1cccc(Nc2ncnc3ccc4c(c23)OCCN4)c1
InChIKey: VWIVCSDSUXLBBD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation by Kinase-Glo luminescent assay
Measurement: IC50 = 120.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 357.21, ALogP 3.94, HBA 5, HBD 2, PSA 59.07, QED 0.73
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1CNC(=S)Nc1ccccc1
InChIKey: CLWNURLBTVRFAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.44, ALogP 2.96, HBA 3, HBD 3, PSA 61.85, QED 0.64
Compound (SMILES): CN1Cc2c(NCc3ccc(NS(N)(=O)=O)cc3)ncnc2NC1=O.Cl
InChIKey: MINQRFSWZOXCQF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.4, ALogP 0.68, HBA 6, HBD 4, PSA 142.34, QED 0.62
Compound (SMILES): Cc1cccc(CNC(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3)c2)c1
InChIKey: QJGUAEWTHPWKAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.86, ALogP 4.83, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Cc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1
InChIKey: YGFFBRXSEYPYNM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.49, ALogP 5.22, HBA 4, HBD 1, PSA 76.51, QED 0.47
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cn(CC4CCOC4)nc3C(N)=O)co2)ccn1.Cl
InChIKey: QWNKTVDJANGZDN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 396.41, ALogP 1.63, HBA 8, HBD 2, PSA 138.16, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: SDCDTWFAOKXZHD-SEPHDYHBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.37, ALogP 2.17, HBA 8, HBD 2, PSA 195.02, QED 0.3
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)[C@@]1(O)C[C@@H](O)N2CCS(=O)(=O)C(=C21)C3=O
InChIKey: ONTKLNBZHONWLS-XRJVTAMDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 30 mins by Fluorometric plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.5, ALogP 1.51, HBA 8, HBD 2, PSA 125.12, QED 0.6
Compound (SMILES): Oc1nc(-c2cccc(F)c2)sc1-c1nn[nH]n1
InChIKey: OIHCUIXSXSUBAY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.26, ALogP 1.83, HBA 6, HBD 2, PSA 87.58, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(-c2ncnc3[nH]ccc23)c1
InChIKey: YAJKTHRIWKTLDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 45 mins by LC-MS/MS analysis
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 252.28, ALogP 2.58, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1cccc(OC(F)(F)F)c1
InChIKey: ZWFMGNWSMUOSIJ-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.38, ALogP 4.27, HBA 3, HBD 1, PSA 58.8, QED 0.87
Compound (SMILES): Cc1ccc(-[n+]2ccc3c4ccccc4n(C)c3c2)cc1
InChIKey: TYLORRYICLSBDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 273.36, ALogP 3.92, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): CN(C)CCn1cc2c3c1CC=CC3C1=C[C@@H](C(=O)N3CCCC3)CN(C(=O)Nc3ccccc3)[C@@H]1C2
InChIKey: ZLLNKIXUTMPLHB-UNKBGUKKSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL11 induced calcium flux by FLIPR method
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.66, ALogP 3.88, HBA 4, HBD 1, PSA 60.82, QED 0.64
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCc3ccncc3)cc21
InChIKey: NOQRQMGRHJZUFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 347.38, ALogP 1.99, HBA 6, HBD 1, PSA 81.29, QED 0.61
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIKey: KEIPNCCJPRMIAX-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) incubated for 120 mins by mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.46, ALogP 1.78, HBA 8, HBD 1, PSA 108.39, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIKey: SSWRZDDBJSGSPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 478.4, ALogP 4.96, HBA 6, HBD 3, PSA 72.11, QED 0.38
Compound (SMILES): COc1ccc2nc(C(=O)Nc3ccncc3)sc2c1
InChIKey: VUEAMDBLDMZWQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 285.33, ALogP 2.95, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=c1oc2cc(O)ccc2c(O)c1C(c1ccc(/C=C\c2ccccc2)cc1)c1c(O)c2ccc(O)cc2oc1=O
InChIKey: REVJZDNNUGJQRS-SREVYHEPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 546.53, ALogP 6.07, HBA 8, HBD 4, PSA 141.34, QED 0.15
Compound (SMILES): CN(C[C@@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: MLTDYDQBGQSVJK-LSTHTHJFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 9.56 nM (pChEMBL 8.020000457763672)
Descriptors: MW 443.55, ALogP 3.12, HBA 4, HBD 3, PSA 85.92, QED 0.41
Compound (SMILES): CCC(=O)N(c1nc(-c2ccccc2)cs1)C1CCN(Cc2ccccc2)CC1
InChIKey: UMRYFRMGXALPQJ-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 CHO-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 405.57, ALogP 5.22, HBA 4, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](CCCCc1ccccc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PPIHKQBEDCWNHL-PQQTXWEMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 230.14 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.61, ALogP 6.5, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCNCC2)cc1OC
InChIKey: FMBQMSIEMFICBN-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at recombinant human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.58, ALogP 1.94, HBA 8, HBD 4, PSA 108.56, QED 0.45
Compound (SMILES): CCCCCCC[C@@H]1NC(=O)[C@@H]2CSCCCSC[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)CNC(=O)[C@H](CO)NC1=O)C(=O)NCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N2
InChIKey: JQKBAMOFOJGSRE-QTDWKJQYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to human GTPase KRas G12D mutant assessed as dissociation constant by ELISA
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1390.67
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2Br)c1C
InChIKey: HITDREPMBJSMJQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 515.45, ALogP 6.08, HBA 6, HBD 1, PSA 78.27, QED 0.37
Compound (SMILES): N[C@@H](CCCCS(N)(=O)=O)C(=O)O
InChIKey: PRONDDAHUBCYBW-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Binding affinity to bovine liver Arg I
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 210.25, ALogP -1.14, HBA 4, HBD 3, PSA 123.48, QED 0.48
Compound (SMILES): CCC(=O)O[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WUGZXKLWWMNOBR-DXVDGACZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 701, ALogP 5.25, HBA 9, HBD 2, PSA 100.93, QED 0.35
Compound (SMILES): Cc1c(NC(=O)NCCN2C(=O)S/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: FSZALWOMKKPDGK-RGEXLXHISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by ELISA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 522.54, ALogP 3.25, HBA 9, HBD 2, PSA 148.58, QED 0.27
Compound (SMILES): COc1cc(N(C)CCCO)ccc1/C=C1\C(=O)N(c2ccccc2)C(=S)N1C
InChIKey: UUFRGRCHCSZSNP-XMHGGMMESA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 411.53, ALogP 3.12, HBA 5, HBD 1, PSA 56.25, QED 0.56
Compound (SMILES): O=S(=O)(O)Nc1ccc(CNc2nc(-c3cccs3)cs2)cc1
InChIKey: IRVAHGJBKPQHBF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 995 nM (pChEMBL 6)
Descriptors: MW 367.48, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): O=P(O)(c1ccccc1)C(NCc1ccccc1)c1ccccn1
InChIKey: KBFFGLYTLUYFCS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate assessed as inhibition constant preincubated with compound for 15 mins by microplate reader analysis
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 338.35, ALogP 3.47, HBA 3, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2CC[C@H](CN3CCN(C)CC3)CC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: CPJLXVQIKQTRAU-YHBQERECSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.66, ALogP 4.58, HBA 7, HBD 2, PSA 86.28, QED 0.49
Compound (SMILES): CC12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1NCCS(=O)(=O)C1C3=O
InChIKey: DOQCTKBFSUQAPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to IDO1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.46, ALogP 1.6, HBA 7, HBD 1, PSA 110.52, QED 0.68
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)[C@H]2C[C@@H](Cl)C2)c1
InChIKey: FDHSBDWKFQRDCY-WOVMCDHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 441.32, ALogP 5.01, HBA 4, HBD 2, PSA 83.98, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(Cn2cnc3c(NC(=O)c4ccc(C(=O)O)cc4)cccc32)cc1
InChIKey: CLIXWGHODIYTCM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Partial agonist activity at FXR-LBD-GST (unknown origin) by TR-FRET assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.5, ALogP 5.33, HBA 4, HBD 2, PSA 84.22, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1CCc1ccc(O)c(O)c1)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: HSDCJXAKGZDZKN-CRAXIPPQSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 496.47, ALogP 2.96, HBA 9, HBD 7, PSA 184.98, QED 0.13
Compound (SMILES): Cc1n[nH]c2cc(N(CC3CCCC3)C(=O)NCCCn3cncc3C)ccc12
InChIKey: XGQBWUPWPHJCNV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using L-glutamine-7-amido-4-methylcoumarin as substrate incubated for 10 mins in presence of pyroglutamyl peptidase by fluorometry analysis
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 394.52, ALogP 4.17, HBA 4, HBD 2, PSA 78.84, QED 0.59
Compound (SMILES): CC1CS(=O)(=O)c2cc(NC(=O)c3cnc(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: VCNGKTIEBICVJM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.43, ALogP 5.14, HBA 7, HBD 1, PSA 89.02, QED 0.55
Compound (SMILES): C/C=C/C=C/CCCCCCC(=O)CNC(C)=O
InChIKey: HVQRHJSURJCJCC-VNKDHWASSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of SOAT1 (unknown origin) expressed in CHO cells using [1-14C]oleic acid as substrate measured after 6 hrs
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 251.37, ALogP 3.16, HBA 2, HBD 1, PSA 46.17, QED 0.48
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(c1ccncn1)c1nnc(-c3c(F)cccc3F)cc12
InChIKey: REQJRQPAKIVYOD-ASSNKEHSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma by TR-FRET assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 364.4, ALogP 4.42, HBA 4, HBD 0, PSA 51.56, QED 0.68
Compound (SMILES): CCCCCC1C(C)=c2c(OCc3nnc(SCC(=O)N4CCN(c5ncccn5)CC4)o3)nn(C)c(=O)c2=C1C
InChIKey: QPPYIVHXAFCNLN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 580.72, ALogP 1.52, HBA 12, HBD 0, PSA 132.37, QED 0.24
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc3ccccc3c1)c1ccncc12
InChIKey: RDMBYNWOAJKXAP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.39, ALogP 5.38, HBA 4, HBD 2, PSA 75.11, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2ccc(N=C=S)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: NPAWAMRXPHRVQY-WTVBWJGASA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 454.51, ALogP 3.04, HBA 7, HBD 3, PSA 150.2, QED 0.26
Compound (SMILES): CC1=C(C(=O)Nc2ccc3c(c2)CNC3=O)[C@@H](C)n2nnnc2N1C
InChIKey: PLVWYHZJPZJXPX-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.36, ALogP 0.84, HBA 7, HBD 2, PSA 105.04, QED 0.84
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: WZALKJCUBKNXDN-BMCXZODDSA-O
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1347.56
Compound (SMILES): CCc1c(-c2ccc(C)cc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: FTBXLLZIXZMDRD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 304.39, ALogP 4.57, HBA 3, HBD 2, PSA 59.14, QED 0.74
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1ccc(F)cc1F
InChIKey: XIPVZEILLKFECB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.38, ALogP 4.88, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(I)ccc2OC1C1CCC1
InChIKey: ZUZZLLMMHHJSMK-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 357.15, ALogP 3.47, HBA 3, HBD 0, PSA 52.37, QED 0.46
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCNCC1
InChIKey: HXHNZYIFAXFUJK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 448.48, ALogP 3.62, HBA 5, HBD 3, PSA 85.94, QED 0.43
Compound (SMILES): COc1cc(CN(CCN)C(=O)NC(C)c2ccccc2)ccc1OCc1ccccc1
InChIKey: WZBRNAKSYSJQNZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 433.55, ALogP 4.51, HBA 4, HBD 2, PSA 76.82, QED 0.49
Compound (SMILES): CNC(=O)Cn1ccc2cc(C(N)=O)cnc21
InChIKey: BLXYKEVLXJCMSB-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A873
Assay: Inhibition of Escherichia coli TrmD
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 232.24, ALogP -0.12, HBA 4, HBD 2, PSA 90.01, QED 0.77
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)CCCO)cc1
InChIKey: ARHDQQCWGCPBFW-XDJHFCHBSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 381.5, ALogP 3.11, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): COc1cc(OCc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)cc(N2CCCC2=O)c1
InChIKey: HGIMTNAGLPWSHB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG tagged human FFAR1 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 454.92, ALogP 3.87, HBA 8, HBD 2, PSA 115.49, QED 0.55
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccc(F)c(F)c2N1Cc1ccc(COc2ccccc2)cc1
InChIKey: RCRFBCCEFYLGTA-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 437.49, ALogP 5.23, HBA 3, HBD 1, PSA 58.8, QED 0.59
Compound (SMILES): Cc1nc2ccc3sc(NC(=O)c4ccc5scnc5c4)nc3c2s1
InChIKey: OGXQCQYWBIOFNU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 382.5, ALogP 5.08, HBA 7, HBD 1, PSA 67.77, QED 0.46
Compound (SMILES): CCCCCCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: UDCVBRKPBDQDKG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 522.69, ALogP 6.88, HBA 7, HBD 1, PSA 87.5, QED 0.25
Compound (SMILES): CCc1c(-c2ccc(O)c(C#N)c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: WYGBKDFNBQHHND-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 331.38, ALogP 3.84, HBA 5, HBD 3, PSA 103.16, QED 0.68
Compound (SMILES): CC(C)C(O)c1nc(-c2cnc(N)c(C(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: BURDQUKVCPYGRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Biological Activity Assay: The DLK dissociation constants (Kd) have been determined in the KINOMEscan KdELECT Service at DiscoveRx. A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.49, ALogP 3.2, HBA 7, HBD 2, PSA 89.43, QED 0.73
Compound (SMILES): COc1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCNC4)c2C#N)c1F
InChIKey: VYGBLNLWURIUSF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 405.43, ALogP 3, HBA 6, HBD 2, PSA 91.97, QED 0.7
Compound (SMILES): O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1
InChIKey: DFULPGUTXZTYKA-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 440.47, ALogP 3.88, HBA 4, HBD 0, PSA 39.15, QED 0.72
Compound (SMILES): CC#CC(=O)N1CCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)CC1
InChIKey: DKPGSTBLYFNDGH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 444.5, ALogP 2.92, HBA 7, HBD 2, PSA 123.04, QED 0.46
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3-c2ccc(C)c(C)c2)cn1
InChIKey: VPRWXJPWZQZZGN-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant PI5P4Kalpha (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 345.41, ALogP 4.18, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cc1cc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc(N2CCCC2)n1
InChIKey: SKGMZKDWWUMKLB-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate assessed as substrate cleavage by measuring concentration required for maximal response incubated for 5 days by fluorescence based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.45, ALogP 3.37, HBA 5, HBD 0, PSA 52.57, QED 0.76
Compound (SMILES): COc1ccc2c3cc[n+](CCCc4ccccc4)c(C)c3n(Cc3cccc(Cl)c3)c2c1.[Br-]
InChIKey: QORQXIOXXLTUNV-UHFFFAOYSA-M
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.01, ALogP 6.73, HBA 2, HBD 0, PSA 18.04, QED 0.25
Compound (SMILES): N[C@H](C(=O)Nc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1)c1ccccc1
InChIKey: QSWVPKLCGKLABE-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 3142 nM (pChEMBL 5.5)
Descriptors: MW 462.51, ALogP 4.52, HBA 5, HBD 4, PSA 125.79, QED 0.3
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1O[C@H](n2cc(-c3ccccc3)nn2)[C@H](OC(C)=O)[C@H]1OCc1ccccc1
InChIKey: IEHUNGPVNKOMDO-LVRDHISESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 710.92, ALogP 7.98, HBA 9, HBD 1, PSA 113.8, QED 0.06
Compound (SMILES): O=C1NCCCNC(=O)c2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: PAUCLFRVLMCKBQ-NWDGAFQWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 370.41, ALogP 2.04, HBA 6, HBD 4, PSA 121.03, QED 0.56
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C1CCN(C(C)=O)CC1
InChIKey: UTDBMWAVSHBXLP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 655.84, ALogP 4.59, HBA 9, HBD 1, PSA 126.89, QED 0.2
Compound (SMILES): CNCCNCc1cccc(-c2nc(NC3CCOCC3)c(C)c(-c3cc4ccccc4s3)n2)c1
InChIKey: CWLRFDSAAIAWKB-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (140 to 480 residues) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 = 21.45 nM (pChEMBL 7.670000076293945)
Descriptors: MW 487.67, ALogP 5.23, HBA 7, HBD 3, PSA 71.1, QED 0.28
Compound (SMILES): CC1(C)CCN(c2ncccc2C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)CC1
InChIKey: JYGLMFNAVAVGQP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in Trichoplusia ni insect cells assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.6, ALogP 4.68, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc4ccccc4c3)C[C@@H]21
InChIKey: SVAHUSOLVZWUTO-VATUJKLESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.56, ALogP 1.91, HBA 5, HBD 2, PSA 104.81, QED 0.57
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C(F)(F)F)o2)cc1
InChIKey: NXEWRJXHTCGJOS-PDGQHHTCSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN extracellular domain (unknown origin) expressed in Escherichia coli DE3(BL21) incubated for 1 hrs in presence of Man-Fl-BSA by high-throughput fluorescence-based assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 519.46, ALogP 3.73, HBA 7, HBD 1, PSA 132.27, QED 0.4
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(Br)c(Cl)c3)C[C@@H]21
InChIKey: GQOFGYSCXFNUFM-ZUFXTUFISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 540.84, ALogP 2.17, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCCO3)cccc1-c1nc2c(s1)CNCC2
InChIKey: WUMNAQNNEUIYNN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 375.45, ALogP 3.77, HBA 6, HBD 1, PSA 67.17, QED 0.74
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](OCc1ccccc1)[C@H]1OC(N=[N+]=[N-])[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VVDMWVMBLOUOPA-LATQDQCYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Binding affinity to electrical eel AChE assessed as inhibition constant incubated for 20 mins by absorbance based analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 560.69, ALogP 5.51, HBA 8, HBD 1, PSA 148.92, QED 0.08
Compound (SMILES): CC(C)n1nc(-c2nc(C3CCN(CC4CCOCC4)CC3)no2)c2ccccc21.O=C(O)C(=O)O
InChIKey: RWLOKHQZLPDHLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 106.7 nM (pChEMBL 6.96999979019165)
Descriptors: MW 409.53, ALogP 4.27, HBA 7, HBD 0, PSA 69.21, QED 0.63
Compound (SMILES): O=C(CNc1cc(Cl)cc(C(F)(F)F)c1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIKey: YQWZUDUZYCJXEA-UGSOOPFHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.91, ALogP 4.17, HBA 5, HBD 2, PSA 77.15, QED 0.59
Compound (SMILES): O=C(c1cccc(Nc2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCC(O)CC1
InChIKey: CUHAISOFORIKSN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK as substrate in presence of ATP incubated for 30 mins by HTRF KinEASE assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.49, ALogP 4.17, HBA 5, HBD 3, PSA 94.14, QED 0.41
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)CCc3cccc(Cl)c3)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: QPOHDSYISGKVTN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 476.96, ALogP 5.29, HBA 4, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(NC(=O)CN)cc1
InChIKey: OOAVEBXFCSEKAP-NLMMERCGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-NF-6 as substrate assessed as inhibition constant measured every 2 mins for 20 mins by fluorescence based ELISA analysis
Measurement: Ki = 0.0921 nM (pChEMBL 10.039999961853027)
Descriptors: MW 604.73, ALogP 1.69, HBA 9, HBD 4, PSA 169.52, QED 0.27
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2nnn(CCO)n2)cc1
InChIKey: WJVJSESHBIFOGC-KRWDZBQOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293 cells assessed as increase in calcium flux incubated for 45 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 416.87, ALogP 2.43, HBA 7, HBD 3, PSA 114.19, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2CCNc1ccccc1
InChIKey: PPZNLKHOSHDVAJ-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) at 1 uM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.38, ALogP 3.03, HBA 7, HBD 3, PSA 101.88, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(=O)c4cccnc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JTEZYTUOBQISDP-CFNMNUOLSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Binding affinity to ASBT (unknown origin) assessed as inhibition constant
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 554.73, ALogP 4.85, HBA 6, HBD 3, PSA 125.82, QED 0.39
Compound (SMILES): CCC1Oc2cnccc2-c2ccc(C(=O)N[C@@H](C)c3cccc(OC)c3)cc21
InChIKey: TUQZDIZIVRTIGP-UEDXYCIISA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 388.47, ALogP 5.09, HBA 4, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4sc5ccccc5c34)cccc12
InChIKey: LSUVJEUFZJPDTK-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of human BRDT
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.5, ALogP 5.66, HBA 5, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): CS(=O)(=O)/N=C(/NCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1)N[C@H](CO)c1ccccc1
InChIKey: XOYLIGZEMNLSLK-XMMPIXPASA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 558.49, ALogP 4.57, HBA 5, HBD 3, PSA 108.61, QED 0.22
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccc(Oc5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: HVIRQZUYGXDGBF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of HIS-tagged recombinant Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli in the presence of NADPH by spectrophotometry based DTNB-coupled assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 714.92, ALogP 6.75, HBA 8, HBD 2, PSA 111.41, QED 0.08
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc([C@@H]2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: LNMSTPSCCSYARO-OAHLLOKOSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphascreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 378.48, ALogP 3.27, HBA 5, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): Cc1ccn([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: XTXHHEDBLSWDEI-MICWEPACSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 474.96, ALogP 2.49, HBA 9, HBD 2, PSA 119.36, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: QQPOJEUOIDVOMC-NVTBKHRPSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human His-tagged LSD1(171 to 836 residues)/GST-tagged CoREST (308 to 440 residues) using H3K4 peptide as substrate by spectrophotometric analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 2387.69
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIKey: YWLIFBXIMXDDON-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human Chitotriosidase using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 249.27, ALogP 0.08, HBA 3, HBD 5, PSA 106.11, QED 0.39