lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2)c1
InChIKey: OLGRWXQRIASLEF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 477.57, ALogP 5.07, HBA 6, HBD 2, PSA 105.23, QED 0.36
Compound (SMILES): Nc1ccc(NC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3sc12
InChIKey: WTMUVJWRGGMHTD-HNAYVOBHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) aggregation expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 393.56, ALogP 4.67, HBA 5, HBD 2, PSA 58.36, QED 0.5
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1C(F)(F)F
InChIKey: MUBLWZKSIRMDSV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 601.59, ALogP 4.26, HBA 9, HBD 3, PSA 155.39, QED 0.22
Compound (SMILES): c1ccc(Oc2cccc(NCc3ccc(OCCCN4CCCC4)cc3)c2)cc1
InChIKey: BHYUXDZXBJIBAC-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 402.54, ALogP 5.96, HBA 4, HBD 1, PSA 33.73, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)OC
InChIKey: GEQHMVBCYFDFOD-QRJUGERDSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 385.51, ALogP 0.42, HBA 6, HBD 3, PSA 121.96, QED 0.49
Compound (SMILES): C=CC(=O)N(C)c1nc(NC2CCN(CCC)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: YVOHIGYTHDHLNO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 510.68, ALogP 3.94, HBA 8, HBD 1, PSA 83.06, QED 0.34
Compound (SMILES): COc1cc2oc3c(c2cc1Cl)CCN(CC(=O)Nc1ccc(C(=O)NO)cc1)C3
InChIKey: IEXOHYNPHZZHSZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 429.86, ALogP 3.21, HBA 6, HBD 3, PSA 104.04, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: RSHUGNZBEMKNNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 483.31, ALogP 6.09, HBA 7, HBD 2, PSA 106.46, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(Br)ccc3n2[C@@H]1c1ccoc1
InChIKey: XFOYIMLAIKUKRK-MRXNPFEDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 402.25, ALogP 4.24, HBA 6, HBD 1, PSA 69.29, QED 0.66
Compound (SMILES): C[C@@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C)N1C(=O)C2CCCCC2C1=O
InChIKey: PSCGFZKDBAPWLN-XOIICEKCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused FXR LBD (unknown origin) transfected in HEK293T cells co-transfected with Peak12-Gal4UAS-luci assessed as receptor transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 445.56, ALogP 4.53, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): Cl.OC[C@H]1N[C@H](CCCCCCCc2ccc(Cl)cc2)[C@@H](O)[C@@H]1O
InChIKey: VSPXZIWIKUJOOE-URRBJENISA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 341.88, ALogP 2.28, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CN6CC(O)C6)cn5)c4Cl)cccc32)c(Cl)cc1CN1CC(O)C1
InChIKey: KIFDBYYNEFDSOJ-PMERELPUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 676.6, ALogP 5.13, HBA 9, HBD 3, PSA 120.28, QED 0.21
Compound (SMILES): CC1CCN(CC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)CC1
InChIKey: UVISZRYMJQIEJP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 425.6, ALogP 4.23, HBA 4, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C\CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: ACSHUAQTLUTMDJ-YUJZSFJBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1150.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCNC2)cn1
InChIKey: GEZUZRFPCJXQAK-AKIFATBCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 504.65, ALogP 1.43, HBA 7, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): COc1ncc(-c2cn3c(-c4cn(CCN5CCOCC5)nn4)cnc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: UDGYEJZAWUHKFO-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 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 597.61, ALogP 2.47, HBA 12, HBD 1, PSA 141.66, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: MUSJREHTLVWNQZ-ODIAZMNBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACh receptor expressed in Xenopus oocyte by voltage-clamp based electrophysiological assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1668.93
Compound (SMILES): O=C1COc2cc(C(=O)N(Cc3cccs3)C3CC3)ccc2N1
InChIKey: XPHOPAPMJBSLFN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human biotinylated NSD2 (208 to 368 residues) expressed in Escherichia coli BL21(DE3) by SPR assay
Measurement: Kd = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 328.39, ALogP 2.88, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: FXKGCJWZCYOZFY-HSBCYKPGSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1985.13
Compound (SMILES): C1=NC=NC1CC(c1ccccc1)c1ccccc1
InChIKey: JKUOBLGWKKSCRQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 248.33, ALogP 3.69, HBA 2, HBD 0, PSA 24.72, QED 0.79
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@H]4C[C@@H](O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: YTXKMZOGMURVMI-RZHDJISESA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP -1.33, HBA 11, HBD 5, PSA 173.57, QED 0.34
Compound (SMILES): Cn1cc(C(=O)N2CCCC2)cc(NC(=O)COc2ccccc2F)c1=O
InChIKey: SEOXNCRPXOUXJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Positive allosteric modulation of human Y4 receptor transfected with COS-7 cells co-transfected with delta6Galphaqi4-myr assessed as potentiation of pancreatic polypeptide EC20 response measured after 240 secs by calcium 2+ flux assay
Measurement: EC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 373.38, ALogP 1.78, HBA 5, HBD 1, PSA 80.64, QED 0.87
Compound (SMILES): CC(C)Nc1ccc(NC(=O)c2ccccc2)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: UUVCOAVTCZYCMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.45, ALogP 4.17, HBA 6, HBD 4, PSA 107.62, QED 0.4
Compound (SMILES): O=C(CCCCCN1C(=O)CC(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21)NO
InChIKey: BEDWKBWRNPJVER-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic peptide as the substrate containing residues 379-382 of p53at 10 uM pre-incubated for 15 mins followed by substrate addition incubated for 30 mins by multimode plate reader
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 485.39, ALogP 4.31, HBA 5, HBD 2, PSA 103.78, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)cnc12
InChIKey: NIVNGAMTKIRFQO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.3, ALogP 5.31, HBA 7, HBD 2, PSA 106.34, QED 0.33
Compound (SMILES): CCOc1cccc2cc(CNCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: MQHGUIVIAMHZIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 394.47, ALogP 4.27, HBA 5, HBD 2, PSA 72.73, QED 0.53
Compound (SMILES): Cc1cc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)ccc1C(N)=O
InChIKey: KDJZNFIQDMEGAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 426.48, ALogP 3.96, HBA 7, HBD 3, PSA 115.05, QED 0.45
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(F)cc1F
InChIKey: UUAPQOFEXPNUHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 = 110.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.39, ALogP 4.33, HBA 5, HBD 1, PSA 87.91, QED 0.53
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C(C)C)c4)c(F)c3)ncnc2cc1OCc1ccccc1
InChIKey: SQQOETQMUXTTJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 542.57, ALogP 6.57, HBA 8, HBD 2, PSA 112.42, QED 0.22
Compound (SMILES): COc1cc(OC)cc(-c2ccccc2-c2cc(OC)cc(OC)c2)c1
InChIKey: AKWAMRPMBZFDKK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 5.06, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(C)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: WKYYIJNBJSICFM-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.53, ALogP 3.5, HBA 7, HBD 1, PSA 113.6, QED 0.6
Compound (SMILES): O=C(O)[C@]1(F)O[C@@H](F)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NQKZMBDISJYOPD-ORELYVPDSA-N
Target: Alpha-L-iduronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P35475
Assay: Inhibition of alpha-L-iduronidase (unknown origin) assessed as inhibition constant
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 214.12, ALogP -1.85, HBA 5, HBD 4, PSA 107.22, QED 0.41
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)c4ccccc4)ccc3C2=O)C(=O)N1
InChIKey: CIVWAWPQWLUMPF-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 363.37, ALogP 1.7, HBA 4, HBD 2, PSA 95.58, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1
InChIKey: RBUVMWLQTQGQAI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.95, ALogP 4.36, HBA 6, HBD 2, PSA 58.95, QED 0.83
Compound (SMILES): CN(C)CCCOc1ccc(CNc2ccccc2Oc2ccc(F)cc2)cc1
InChIKey: UBKZNBMVFJEBNU-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 394.49, ALogP 5.56, HBA 4, HBD 1, PSA 33.73, QED 0.46
Compound (SMILES): O=C(NCc1csc(-c2ccc(F)cc2)n1)O[C@@H]1CN2CCC1CC2
InChIKey: NAPHRLCJNSZUJH-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.44, ALogP 3.27, HBA 5, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): COc1cccc(NC(=O)c2cc(CNc3nc(Nc4cc(C)[nH]n4)c4cnn(C5CCOCC5)c4n3)ccc2Cl)c1
InChIKey: HHAXABKPEDBGQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 588.07, ALogP 5.48, HBA 10, HBD 4, PSA 143.9, QED 0.18
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
InChIKey: UVIVLGHOUAQSRA-MFUWQLKVSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 986.32, ALogP 7.02, HBA 11, HBD 5, PSA 206.27, QED 0.05
Compound (SMILES): COc1ncc(C(N)=O)cc1-c1ccc2c(cnn2C)c1
InChIKey: WXGJYEQYLCDERJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.3, ALogP 1.74, HBA 5, HBD 1, PSA 83.03, QED 0.79
Compound (SMILES): Cc1ccc(C(CCc2c[nH]cn2)c2ccc(C)cc2)cc1
InChIKey: KWVUAYDFDNWYEX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 13995.87 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.41, ALogP 4.79, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3cccc(F)c3)cc21
InChIKey: VCIMRTIMLDFQHJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 417.55, ALogP 4.04, HBA 3, HBD 1, PSA 54.34, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: ODRSZCYCOGEMCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 531.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 894, ALogP 7.04, HBA 13, HBD 4, PSA 209.43, QED 0.05
Compound (SMILES): COc1ccc(Cc2cn[nH]c2)nc1-c1ccc2nonc2c1
InChIKey: OPLHIBBZNXAOBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 307.31, ALogP 2.61, HBA 6, HBD 1, PSA 89.72, QED 0.62
Compound (SMILES): CCOCCOc1ccc(-c2ncc[nH]2)cc1NC(=O)C#Cc1cccc(O)c1
InChIKey: FSNDECYIJRAGKA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 18.57 nM (pChEMBL 7.730000019073486)
Descriptors: MW 391.43, ALogP 3.19, HBA 5, HBD 3, PSA 96.47, QED 0.42
Compound (SMILES): Cc1cc2cc(CNC(=O)N3CC(COc4ccc(C(F)(F)F)cc4)C3)ccc2n1C
InChIKey: BGVLNXHLYBEMDB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 431.46, ALogP 4.73, HBA 3, HBD 1, PSA 46.5, QED 0.64
Compound (SMILES): CSc1ccc(C(=O)N2CCCCC2)cc1-c1cncnc1
InChIKey: LOTQXVRPLPOUNZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 313.43, ALogP 3.49, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CC(C)C(=O)N1Cc2c(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)nc2C1(C)C
InChIKey: DTNBSRWKOMIJJK-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.56, ALogP 4.08, HBA 5, HBD 1, PSA 74.35, QED 0.67
Compound (SMILES): O=C(c1cccc(Br)c1)c1sc2ccccc2c1O
InChIKey: MXYOQOARPPADCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 mins by spectrophotometric assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 333.21, ALogP 4.6, HBA 3, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(NCc1ccc(F)cc1F)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: GIMVJRFIXCZNKV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 495.57, ALogP 4.41, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: PJHDFEXUSDICLP-TXOOBNKBSA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 349.31, ALogP 2.55, HBA 4, HBD 4, PSA 119.07, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(F)ccc3n2C1c1cccs1
InChIKey: FTDZOXIFXCSYJJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 357.41, ALogP 4.09, HBA 6, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): C#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C
InChIKey: NSGYGAIQPMBZCX-FHULIHMCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 498.55, ALogP 1.21, HBA 4, HBD 3, PSA 107.61, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(F)cc1
InChIKey: ABBGDXLNJJSDLT-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.43, ALogP 3.11, HBA 5, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1cn(CCOCP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])c2ncnc(N)c12.[Na+].[Na+].[Na+].[Na+]
InChIKey: UDLIAUHDRZYRRY-UHFFFAOYSA-J
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis Edema factor
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 446.19, ALogP 0.71, HBA 10, HBD 5, PSA 216.55, QED 0.27
Compound (SMILES): C/C=C/C(=O)NCc1nc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: CZRZTSAPAYMVAA-XBXARRHUSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 496.66, ALogP 3.2, HBA 8, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): O=C(CCNc1ccc([N+](=O)[O-])c2nonc12)N1CCN(S(=O)(=O)c2ccc(NC(=S)NCc3cccnc3)cc2)CC1
InChIKey: HMARPOKRBUHXRU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using PRPP as substrates incubated in presence of ATP by fluorimetric plate reader analysis
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 625.69, ALogP 2.35, HBA 11, HBD 3, PSA 188.73, QED 0.13
Compound (SMILES): COc1cc(C(=O)O)cc2sc(C3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)C3)nc12
InChIKey: WSXKIJZHCBGNAJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 546.48, ALogP 7.08, HBA 7, HBD 1, PSA 88.69, QED 0.27
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
InChIKey: SSHDOOBITWQIET-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 439.56, ALogP 2.95, HBA 9, HBD 3, PSA 112.14, QED 0.41
Compound (SMILES): O=C(O)c1ccc([N+](=O)[O-])cc1NCCc1c[nH]c2ccccc12
InChIKey: ALIGWJQALOEVKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.32, ALogP 3.43, HBA 4, HBD 3, PSA 108.26, QED 0.48
Compound (SMILES): O=C(O)CCc1nc2ccccc2c(=O)n1CC(=O)NCC1CCCCC1
InChIKey: MIBQNBGXHGPIQB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.44, ALogP 2.11, HBA 5, HBD 2, PSA 101.29, QED 0.78
Compound (SMILES): O=C(O)Cc1cccc(-c2cccc(Cl)c2-c2ccc3c(c2)CCO3)c1
InChIKey: GIZFEPGIAFOGFW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.83, ALogP 5.24, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CNc1ccc2ccc(NC(=O)[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)C[C@@H]3O)cc2n1
InChIKey: VTRYSFDFIFLQHT-DWLFOUALSA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 499.54, ALogP 2.29, HBA 11, HBD 4, PSA 158.03, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3cc(F)c(F)cc3n2C1c1ccco1
InChIKey: JSUUIGPQWHRISS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 359.33, ALogP 3.76, HBA 6, HBD 1, PSA 69.29, QED 0.72
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nccs2)CC1)c1c(F)cccc1Cl
InChIKey: MWIROYGWFBYBQN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 517, ALogP 5.34, HBA 7, HBD 1, PSA 67.35, QED 0.44
Compound (SMILES): CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)O)N1Cc2cc(Br)ccc2C1=O
InChIKey: UCAWWNKPQAFLSB-ZANVPECISA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.24, ALogP 2.02, HBA 3, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2cn(Cc3ccc(Cl)c(Cl)c3)nn2)cc1
InChIKey: NMIWXVFEHCLFIS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.75, ALogP 6.27, HBA 5, HBD 0, PSA 48.01, QED 0.32
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccc(-c3ccccc3)cc1)C(=O)N(CCCCN)N=C2/C=C/c1ccc(O)cc1.Cl
InChIKey: UQKYTAWPPVLSAJ-LHSXHHQOSA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruitment expressed in HEK293 cells co-expressing human UT assessed as beta-arrestin recruitment by BRET assay
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 663.82, ALogP 7.93, HBA 5, HBD 2, PSA 102.47, QED 0.13
Compound (SMILES): CCOC(=O)c1nc(NCc2ccccc2)c2c(C)noc2n1
InChIKey: GBMQENWFFIHPBV-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 312.33, ALogP 2.72, HBA 7, HBD 1, PSA 90.14, QED 0.72
Compound (SMILES): O=C(Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1)c1ccc(O)c(Cl)c1
InChIKey: DSCHRKTVAQITMY-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.77, ALogP 3.56, HBA 4, HBD 4, PSA 106.69, QED 0.45
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1NCCc1ccccc1
InChIKey: IYRLGWFUSFECMP-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 286.29, ALogP 2.13, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): CNc1nc2c(C)cccc2cc1C(=O)N1CCC2(CC1)CC(=O)c1nc(C(C)(C)C)sc1C2
InChIKey: CPJGGABKNIYFOA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of full length human recombinant ACC1 expressed in baculovirus infected Sf9 cells incubated for 18 hrs in presence of ATP by envision fluorescence reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 476.65, ALogP 5.39, HBA 6, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): CC(C)(O)[C@H](F)CNC1=C(Cl)C(=O)c2ncccc2C1=O
InChIKey: NWYYBIFVYPZFMV-MRVPVSSYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 312.73, ALogP 1.61, HBA 5, HBD 2, PSA 79.29, QED 0.88
Compound (SMILES): C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S
InChIKey: YZYOAXFITJJITM-KHPPLWFESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in caspase 1 level
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.38, ALogP 2.4, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: SGNCATNWBIODJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 555.37, ALogP 6.8, HBA 7, HBD 1, PSA 94.07, QED 0.28
Compound (SMILES): N#Cc1ccc(-c2cncc(Br)c2)cc1F
InChIKey: HTYBNBXNIPTVEM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.1, ALogP 3.52, HBA 2, HBD 0, PSA 36.68, QED 0.8
Compound (SMILES): N#Cc1ccc(CCC(=O)NC23CC4CC(CC(NCC(=O)N5Cc6ccccc6C5)(C4)C2)C3)cc1
InChIKey: XLVRVDHZIDRUAW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of N-terminal human recombinant DPP9 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 482.63, ALogP 3.83, HBA 4, HBD 2, PSA 85.23, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccc(F)cc3n2C1c1ccco1
InChIKey: ATXNEDCUYXBENQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 341.34, ALogP 3.62, HBA 6, HBD 1, PSA 69.29, QED 0.74
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Nc2ccncc2)n1
InChIKey: HFCIUXUUWFLDQF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCC(O)CNCC1CCCCC1
InChIKey: AGQFRFDHZZBREO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.56, ALogP 3.86, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2CCOc2ccc(Cl)cc2)cc1
InChIKey: PUOFEOSITPFWQE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 449.89, ALogP 4.4, HBA 5, HBD 2, PSA 93.45, QED 0.42
Compound (SMILES): CC1(c2nn(-c3ccccc3)c3nc(C(=O)O)cc(-c4ccc(N5CCOCC5)cc4)c23)CCC1
InChIKey: HSDFIZXKXKHMLV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 468.56, ALogP 5.06, HBA 6, HBD 1, PSA 80.48, QED 0.44
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCCN3CCC(c4ccc(F)cc4)CC3)nc12
InChIKey: HLAHINFHXDROJP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 379.48, ALogP 4.18, HBA 3, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)[C@@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-BWKNWUBXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4c(c3)CC4)cc2)[C@H]1NC(C)=O
InChIKey: YRFGULNLJKZMEW-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 476.62, ALogP 4.4, HBA 4, HBD 3, PSA 87.66, QED 0.47
Compound (SMILES): CC(=O)c1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1OCCOCCn1ccnc1[N+](=O)[O-]
InChIKey: LPMRIHKCMUYKPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 541.57, ALogP 4.78, HBA 11, HBD 1, PSA 139.23, QED 0.1
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: IMAAPPXGGBLKCQ-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.24, ALogP 3.07, HBA 4, HBD 2, PSA 92.34, QED 0.84
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cc(F)nc(F)c1
InChIKey: OJMPBSJPQPGJTE-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.54, ALogP 2.58, HBA 9, HBD 3, PSA 159.05, QED 0.2
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)c(F)c2F)n2cnnc2)cc1
InChIKey: BJEUAJZPHVDZIM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 6.699 nM (pChEMBL 8.170000076293945)
Descriptors: MW 327.29, ALogP 2.6, HBA 6, HBD 1, PSA 77.97, QED 0.8
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-c5cccc(F)c5)cc4)c3c2)cc1
InChIKey: WOANPHQBYXNBQG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 493.59, ALogP 6.18, HBA 4, HBD 2, PSA 62.19, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: XVYQCSKUHBUTQC-YQEGSEHHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 2574 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1699.07
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1OCC1CCCCC1
InChIKey: RERKNTGEXOIQNO-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 561.73, ALogP 7.44, HBA 5, HBD 2, PSA 92.7, QED 0.2
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2-c2c[nH]c3ccccc23)cc(OC)c1OC
InChIKey: HNUMRWMKXMAWTC-LSHDLFTRSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) incubated for 60 mins in presence of ATP by luminescence based analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 409.47, ALogP 3.62, HBA 8, HBD 2, PSA 86.55, QED 0.38
Compound (SMILES): Cc1ccc(C#Cc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
InChIKey: OZOKZDVHRZAGBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type N-terminal His-tagged c-Abl (2 to 1130 residues) (unknown origin) expressed in Sf21 insect cells using Tk-substrate preincubated for 5 mins followed by substrate addition and measured after 40 mins in the presence of ATP by HTRF based FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.5, ALogP 5.94, HBA 4, HBD 2, PSA 75.6, QED 0.3
Compound (SMILES): COc1cc2c(C(=O)N3CCC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: XYVOLVOGBVGTKO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.47, ALogP 2.92, HBA 6, HBD 0, PSA 64.01, QED 0.65
Compound (SMILES): CC(C)COc1ccc(-c2nnc(C(=O)NO)o2)cc1
InChIKey: DLYCYUGPUABXSQ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 277.28, ALogP 1.89, HBA 6, HBD 2, PSA 97.48, QED 0.64
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccccc2)CCC1
InChIKey: BUBMBKSXSBSPGR-HOTGVXAUSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 368.44, ALogP 0.98, HBA 4, HBD 2, PSA 116.29, QED 0.78