lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCc1ccc(Cl)c(Cl)c1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: SKSYRJCAUWXIOA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 450.33, ALogP 6.03, HBA 4, HBD 1, PSA 59.54, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccc([N+](=O)[O-])cc1
InChIKey: NDZXHZICAJULGZ-AJKUUOFVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 3.07, HBA 5, HBD 2, PSA 118.41, QED 0.24
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2cccnc2)c1
InChIKey: SEJJKXHKKNHFQW-HWKANZROSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 269.26, ALogP 2.38, HBA 4, HBD 2, PSA 87.49, QED 0.66
Compound (SMILES): Oc1cccc(C(=S)Nc2ccc(O)c(O)c2)c1
InChIKey: OQXHDMNAHPBRTR-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.3, ALogP 2.59, HBA 4, HBD 4, PSA 72.72, QED 0.38
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CNC(C)(C)C(=O)O
InChIKey: SWKRNLKREYUUDM-PKTZIBPZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.55, ALogP 5.29, HBA 4, HBD 2, PSA 71.45, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1
InChIKey: LHZJZHQSRNYSJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 513.6, ALogP 1.5, HBA 7, HBD 3, PSA 126.53, QED 0.44
Compound (SMILES): O=C(c1ccc(O)c(O)c1)N(CCCCO)c1ccc(O)c(O)c1
InChIKey: KWTYQDFDPQAHOR-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 333.34, ALogP 1.93, HBA 6, HBD 5, PSA 121.46, QED 0.41
Compound (SMILES): Cc1ccc(-c2cnc3nnc(SCc4cccnc4)n3n2)cc1
InChIKey: XTLVYLALGPAONH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 30 mins by ADP-Glo reagent based analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 334.41, ALogP 3.18, HBA 7, HBD 0, PSA 68.86, QED 0.53
Compound (SMILES): Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2)ccc1NS(C)(=O)=O
InChIKey: SGYLFXXHPZAGDB-GFCCVEGCSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.48, ALogP 3.01, HBA 8, HBD 2, PSA 128.1, QED 0.59
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC[C@@H](F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: BRPGPFYYJCVSPX-CQSZACIVSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.33, ALogP 3.77, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: ZAMXFPULZUQTGE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 435.86, ALogP 3.43, HBA 6, HBD 1, PSA 85.6, QED 0.5
Compound (SMILES): O=C(c1cnc(N2CCC[C@H](CO)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: GCYDWOAIOQKKAX-AWEZNQCLSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 365.5, ALogP 1.99, HBA 6, HBD 1, PSA 65.9, QED 0.89
Compound (SMILES): O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(CC(F)(F)F)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: ZBEHJFARCWZJNC-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 611.6, ALogP 5.43, HBA 8, HBD 1, PSA 102.6, QED 0.24
Compound (SMILES): CCC(C)C(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: SFORPGRFNHTHHM-YKOJAAPOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 511.52, ALogP 6.22, HBA 4, HBD 3, PSA 88.69, QED 0.37
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OC2CNC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: WVBYHNMQEJRJTM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.44, ALogP 3.13, HBA 6, HBD 2, PSA 80.65, QED 0.56
Compound (SMILES): COc1ncc(-c2ccc3nc4c(c(N)c3c2)CCCC4)cn1
InChIKey: DNZXTJWDEHLFNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 306.37, ALogP 3.16, HBA 5, HBD 1, PSA 73.92, QED 0.79
Compound (SMILES): CN(O)C(=O)CSC(c1cccc(OCCCCCCN2C(=O)c3ccccc3C2=O)c1)P(=O)(O)O
InChIKey: JWFBYEXIZFLUFI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR extracted from Escherichia coli M15 using DXP as substrate by NADPH consumption based photometric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 536.54, ALogP 3.68, HBA 7, HBD 3, PSA 144.68, QED 0.11
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1
InChIKey: PTOHLBJGKPJPOK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 3.81, HBA 5, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: IYAPRXRLQALVBN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 944.15, ALogP 5.2, HBA 14, HBD 2, PSA 184.68, QED 0.06
Compound (SMILES): C=CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: CVUGGBGZQFMMTN-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 214.27, ALogP 2.01, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): COc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(F)cc1C
InChIKey: VTKOTWGDBWFCAB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human DYRK1B expressed in baculovirus in Sf9 insect cells using RRRFRPASPLRGPPK as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 405.48, ALogP 4.47, HBA 5, HBD 2, PSA 67.76, QED 0.53
Compound (SMILES): O=C(O)c1cn(-c2ccc(N3CCNC3=O)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: YIHIHWBZRUUNLR-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 474.4, ALogP 2.29, HBA 6, HBD 2, PSA 113.64, QED 0.59
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)S1
InChIKey: BBQNFZPGEOJXIP-AQTBWJFISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 7132 nM (pChEMBL 5.150000095367432)
Descriptors: MW 383.45, ALogP 3.48, HBA 5, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc(Cl)c2)c1
InChIKey: KSDCEQDKOSPJPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 18750 nM (pChEMBL 4.730000019073486)
Descriptors: MW 304.74, ALogP 3.08, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): O=C(NC1COC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: MCLFXFJYKXVMCF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin)
Measurement: Kd = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 455.91, ALogP 4.39, HBA 4, HBD 3, PSA 78.79, QED 0.49
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(NCc3cccc(C)c3)cc2C)n1
InChIKey: PJZZEDJYVFNUDU-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 323.4, ALogP 2.75, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(N2CCCCC2)cc1
InChIKey: XHTPORBPEXCUMJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 347.42, ALogP 3.16, HBA 4, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCOC2)cc1C(=O)Nc1ccccc1Cl
InChIKey: OGTKJCSTVATTEO-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor in HEK293 cells assessed as inhibition of serotonin-induced intracellular calcium level preincubated for 15 to 30 mins followed by serotonin addition and measured after 80 sec by calcium mobilization assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 410.88, ALogP 2.67, HBA 5, HBD 2, PSA 93.73, QED 0.76
Compound (SMILES): CSc1ccc(C[C@H](C)C(=O)O)cc1Nc1nc(N2CC[C@H](N(C)C)C2)cc(C(F)F)c1C#N
InChIKey: LPDOIXPRZOWBJV-HOCLYGCPSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-A using D-fructose as substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.59, ALogP 4.76, HBA 7, HBD 2, PSA 92.49, QED 0.49
Compound (SMILES): C=CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: MXFLBUKZKXRPTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.47, ALogP 4.59, HBA 4, HBD 3, PSA 88.05, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cnc4cc(C5CC5)c(=O)[nH]c4c3)CC2)c(F)n1
InChIKey: DNUQISWSATZUIK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 < 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 436.49, ALogP 2.02, HBA 6, HBD 2, PSA 94.22, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: RSSGSXWMZDJOIH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 493.39, ALogP 7.13, HBA 4, HBD 1, PSA 64.36, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(C)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: KEXTUOWDVUXPRP-SFHVURJKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 425.58, ALogP 4.61, HBA 5, HBD 2, PSA 71.09, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1F)Nc1ccc2[nH]ccc2c1
InChIKey: GLMMKOIHKZFMGJ-QHHAFSJGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 298.29, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: SCGLAXGWXXEYCB-WYMLVPIESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 596.71, ALogP 4.2, HBA 6, HBD 2, PSA 111.29, QED 0.19
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3c(-n4nccn4)ccc(C)c3C)cc2s1
InChIKey: WAXDBALKGHRNSI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 432.55, ALogP 4.07, HBA 7, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2ccc(N3CCN(c4ccccc4)CC3)cc2)C1=O
InChIKey: QPADSCDEOUVHEC-FXBPSFAMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 4.24, HBA 5, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: FBHPUSWEUUYBHH-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 483.46, ALogP 5.58, HBA 4, HBD 3, PSA 88.69, QED 0.45
Compound (SMILES): Cc1cccc(Cn2nc3c(c2C(=O)NCCCCCCC(=O)NO)CCc2cc(-c4c(C)noc4C)ccc2-3)c1
InChIKey: YIZMLYHXXSIHDS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc1)C2
InChIKey: XSKYIXVHFGAIBP-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.54, ALogP 3.41, HBA 8, HBD 1, PSA 90.08, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccncc3)cs2)c1
InChIKey: NFROEWKWGRSUBH-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.46, ALogP 3.43, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): N[C@H](CNC(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: LZLGOMMSUKAEOX-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at GluN1/GluN2B (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 258.28, ALogP 0.98, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(Cc3sc4c(c3C(=O)NC3CC5(C3)CC(C(=O)O)C5)CCOC4)cc2)cc1
InChIKey: YGJNZABIFWMYSN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 517.65, ALogP 5.46, HBA 5, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): CCc1cc(Nc2ccccc2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: LWNFUGUKAIZDGN-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 52.75 nM (pChEMBL 7.28000020980835)
Descriptors: MW 430.56, ALogP 5.11, HBA 6, HBD 2, PSA 73.39, QED 0.57
Compound (SMILES): O=C(NC1(c2cccnc2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: QUFKHIRAWLAEMU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 432.38, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.58
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)ccc12
InChIKey: IVLUDTDHDDLIHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.53, ALogP 3.94, HBA 7, HBD 2, PSA 125.09, QED 0.38
Compound (SMILES): O=C(O)c1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: QRSGZIJEMSDTJK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 2.88, HBA 4, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): Cc1cc(-c2ccc(C(=O)O)cc2)ccc1OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIKey: LNABOTSAKNZRRC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 494.37, ALogP 7.78, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): Cn1cc(-c2cnc(N)c3c2OCCN([C@H]2CCC[C@@H]2OCc2ccc(-c4ccc(C(C)(C)N5CCN(CCO)CC5)cc4)cc2)C3)cn1
InChIKey: JVDWGTWEAFXZTC-ZPGRZCPFSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 665.88, ALogP 4.91, HBA 10, HBD 2, PSA 105.14, QED 0.24
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@H](C)c2ccccc2)n1
InChIKey: CAWNPHNPLIIGTM-CYBMUJFWSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.4, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)c3c(sc4c3CCCCC4)OC2c2ccc(Cl)cc2)cc1
InChIKey: CUMYADKGBACRPS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 7755 nM (pChEMBL 5.110000133514404)
Descriptors: MW 439.96, ALogP 6.42, HBA 4, HBD 0, PSA 38.77, QED 0.44
Compound (SMILES): Cc1ccc2nc(N3CCCN(C(=O)c4cc(F)ccc4-n4nccn4)[C@@H](C)C3)sc2c1
InChIKey: GUBHCJUNMKHTLE-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]5IBOM from OX2R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.54, ALogP 4.07, HBA 7, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3cc(Cl)ccc3OC2)cc1C(=O)O
InChIKey: TYCWBIIHHXCSIS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.78, ALogP 3.37, HBA 4, HBD 1, PSA 79.98, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC(NC(=O)CCc2cn(CCCCC(NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)NC[C@H]3CC[C@H](C(=O)N[C@@H](Cc4ccc5ccccc5c4)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC3)nn2)CC1)C(C)C)C(N)=O
InChIKey: IOJVXUSWJYJFNR-HKPHVUIASA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125I- bombesin from GRPR in human PC-3 cells incubated for 45 mins by competitive binding based gamma counter analysis
Measurement: IC50 = 43.93 nM (pChEMBL 7.360000133514404)
Descriptors: MW 2529.93
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cn3cc(C)ccc3n2)c1
InChIKey: QWVVVMLHHMZQGJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.47, ALogP 2.79, HBA 7, HBD 0, PSA 71.56, QED 0.53
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)c(F)c1
InChIKey: BGKYXNUKJPBATF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 519.4, ALogP 6.65, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): c1ccc(CCN(CCc2cccc3[nH]ncc23)CC2CCC2)cc1
InChIKey: LCUYMXYHBMFODT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 333.48, ALogP 4.45, HBA 2, HBD 1, PSA 31.92, QED 0.66
Compound (SMILES): COc1cccc2c(NC3CCC(NS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: RILJIUPGSHEYLY-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 8.62 nM (pChEMBL 8.0600004196167)
Descriptors: MW 375.45, ALogP 1.63, HBA 6, HBD 3, PSA 130.13, QED 0.73
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1C1C[C@@H]2CN(C3CCCS(=O)(=O)C3)C[C@@H]2C1
InChIKey: GMZCSJJYZSFFAY-DLIHROTGSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 G2019S mutant using LRRKide as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.61, ALogP 3.07, HBA 7, HBD 0, PSA 73.02, QED 0.61
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)c3C2)c1
InChIKey: DQSWREBDNVEGNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 microplate counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 441.32, ALogP 3.32, HBA 5, HBD 1, PSA 81.89, QED 0.67
Compound (SMILES): Oc1cccc(CN2CCC3(CC2)CC(CCc2ccccc2)CCO3)c1
InChIKey: ZNAURERNLBTDIC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 365.52, ALogP 4.79, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NC(CF)CC(O)c1ccc(Cl)cc1
InChIKey: ASFRLTODYTWPAU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal His-GST-tagged human RIPK1 (1 to 324 residues) extracted from baculovirus Sf9 cells incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 485.92, ALogP 4.27, HBA 6, HBD 3, PSA 105.54, QED 0.36
Compound (SMILES): CCCCCCOc1cccc(C(SCC(=O)N(C)O)P(=O)(O)O)c1
InChIKey: YZIQGTUECDVLCI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR extracted from Escherichia coli M15 using DXP as substrate by NADPH consumption based photometric assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 391.43, ALogP 3.4, HBA 5, HBD 3, PSA 107.3, QED 0.23
Compound (SMILES): CC#CCn1cc(N(CC2CC2(F)F)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: DCZCSPPWSQDLEA-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.54, ALogP 2.95, HBA 7, HBD 2, PSA 113.14, QED 0.47
Compound (SMILES): CCN(CC)CNC(=O)c1cc(NC(=O)N2CC[C@H](N(CC)CC)C2)ccc1Cl
InChIKey: DWOLKWRTOKQPQY-KRWDZBQOSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Competitive binding to SETDB1-TTD (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.99, ALogP 3.32, HBA 4, HBD 2, PSA 67.92, QED 0.6
Compound (SMILES): Cc1cnc(-c2nc3c(F)c(-c4cccc5ccc(F)cc45)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1
InChIKey: YGNRKXGJLQCVFP-VBCZZEACSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 683.76, ALogP 6.96, HBA 8, HBD 1, PSA 108.96, QED 0.19
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1O[C@@H]1CCNC1
InChIKey: RTLRGXRMFWELCG-SNVBAGLBSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.76, ALogP 2.21, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CC3)c2)c1)Nc1cccc2ccccc12
InChIKey: FKGGZDOYPSVHMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 411.47, ALogP 4.56, HBA 4, HBD 3, PSA 88.05, QED 0.45
Compound (SMILES): O=C1C(Nc2ccc(N3CCSCC3)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: UJBUWRDXINDGOR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 455.58, ALogP 4.63, HBA 5, HBD 1, PSA 52.65, QED 0.55
Compound (SMILES): CC(C(=O)[S-])c1ccc(-c2ccccc2)c(F)c1.[Na+]
InChIKey: ZDMLFZWVZFDYRA-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 256.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 260.33, ALogP 4.05, HBA 1, HBD 1, PSA 17.07, QED 0.82
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3cccc(F)c3)cc12
InChIKey: BLDNMYACDJHJKX-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.33, ALogP 3.06, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): Fc1ccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)cc1
InChIKey: IPXQCMACGVYLFO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 401.45, ALogP 4.41, HBA 6, HBD 1, PSA 63.17, QED 0.55
Compound (SMILES): Fc1ccc(Cl)cc1-c1cc(-c2ccncc2)cnn1
InChIKey: WFPMEHUHKAFINO-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of recombinant human N-terminal GST-tagged TGFbetaR2 (190 to end residues) expressed in baculovirus infected Sf9 insect cells using MPB peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.71, ALogP 4, HBA 3, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): COc1cccc2c(N[C@H]3CC[C@H](CNS(N)(=O)=O)CC3)ncnc12
InChIKey: MTDBDZTXJFKMDE-HAQNSBGRSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.46, ALogP 1.4, HBA 6, HBD 3, PSA 119.23, QED 0.71
Compound (SMILES): COc1ccccc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIKey: ZGAZBTCKUSCZKL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 656.72, ALogP 5.22, HBA 9, HBD 2, PSA 129.23, QED 0.22
Compound (SMILES): COc1cccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c1
InChIKey: DHMPMLUUMJASQO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 36260 nM (pChEMBL 4.440000057220459)
Descriptors: MW 474.99, ALogP 5.31, HBA 6, HBD 0, PSA 54.63, QED 0.36
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)N(C(=O)c1cc3cnccc3[nH]1)CC21CCN(C)CC1
InChIKey: YCVQCWYGVWZIIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.58, ALogP 4.77, HBA 5, HBD 1, PSA 70.69, QED 0.44
Compound (SMILES): CCc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: JYAQWWIYSRVBQL-VQHVLOKHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Competitive inhibition of xanthine oxidase (unknown origin) assessed as inhibition constant using xanthine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 0.275 nM (pChEMBL 9.5600004196167)
Descriptors: MW 296.32, ALogP 3.55, HBA 3, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c2)s1
InChIKey: RYKRXUZWUVDWLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 540.71, ALogP 4.45, HBA 8, HBD 3, PSA 135.72, QED 0.34
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2cccc(-c3ccccc3)c2)CC1
InChIKey: CYRGUPLYZBDIMV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 425.58, ALogP 4.85, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1cccc2ccccc12
InChIKey: IMMPVEVTYIWCQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 253.27, ALogP 1.53, HBA 4, HBD 2, PSA 83.56, QED 0.74
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N(C)CCN(C)C)cc(F)c3OC)nc2N1C1CCCC1
InChIKey: ADQBUUNKOJUXAE-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 499.64, ALogP 3.87, HBA 8, HBD 1, PSA 77.07, QED 0.56
Compound (SMILES): COCCOc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: KIXXEKNVVKAIMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.49, ALogP 1.82, HBA 11, HBD 2, PSA 146.45, QED 0.35
Compound (SMILES): Nc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: UMKAJWYFDMGBQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-Scopolamine from human M2 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 552.14, ALogP 5.31, HBA 5, HBD 1, PSA 83.71, QED 0.42
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(-c4noc(=O)[nH]4)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: UFZJSKJVPHYLKP-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 540.46, ALogP 2.09, HBA 10, HBD 1, PSA 129.82, QED 0.37
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5ccccc5c4)cc3)sc3c2CCOC3)cc1
InChIKey: GIHNRYLGGBCXHL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 9.91 nM (pChEMBL 8)
Descriptors: MW 533.65, ALogP 6.86, HBA 4, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): Fc1cnc2[nH]cc(Nc3nc4cc(C5CCCC5)ccc4[nH]3)c2c1
InChIKey: UCNDZPOAGYCFSR-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING in mouse RAW cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 335.39, ALogP 4.98, HBA 3, HBD 3, PSA 69.39, QED 0.49
Compound (SMILES): CCc1c(N2CCN(C(=O)c3cncc4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: GCHYFBUDGFETBL-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 689.7, ALogP 4.06, HBA 10, HBD 2, PSA 142.75, QED 0.26
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1
InChIKey: LXJXNIGBPQQFEM-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 309.3, ALogP 2.5, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1NCCc1ccncc1
InChIKey: AGHJYOWCONJMJZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.81, ALogP 3.52, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): COc1cncc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: DVFXOEHQMBKVMQ-JCNLHEQBSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 398.51, ALogP 2.81, HBA 8, HBD 4, PSA 104.22, QED 0.59
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIKey: AUEXQNOBLPVPHQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 471.54, ALogP 4.79, HBA 4, HBD 2, PSA 95.58, QED 0.41
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCCc2ccc(F)c(F)c2)cn1
InChIKey: MAYANWMRWIKWNP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.39, ALogP 3.26, HBA 4, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): COc1c(Cl)cccc1Nc1c(-c2ccncc2F)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1
InChIKey: FUTIIZXUOUTWPZ-UONOGXRCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 486.93, ALogP 4.25, HBA 6, HBD 3, PSA 97.5, QED 0.48
Compound (SMILES): Cc1cc(C)cc(NNC(=O)[C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XIRPRIIMUGKGHD-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 386.88, ALogP 4.1, HBA 3, HBD 3, PSA 73.47, QED 0.69
Compound (SMILES): NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: IQHUVHJUVBKUIT-ZETCQYMHSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Competitive inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed a inhibition constant incubated for 80 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 215.23, ALogP 0.1, HBA 3, HBD 2, PSA 97.46, QED 0.7
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(C)c2ccccc2)n1
InChIKey: CAWNPHNPLIIGTM-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.4, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccnn3C)cc(-c3nncs3)c12
InChIKey: PEORRAZTORWRRT-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) mediated catalytic activity in mouse HT-22 cells assessed as reduction in cAMP-PDE activity at 3 ug incubated with [3H]-cAMP for 10 mins by radiotracer assay
Measurement: EC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 391.44, ALogP 3.79, HBA 8, HBD 0, PSA 74.31, QED 0.47
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)NC1CCOCCC1(F)F
InChIKey: HXOFQMCIAWXDFB-AMGKYWFPSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 313.35, ALogP 2.6, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CC(O)CO)CC5)cc4)cc3)c2)cn1
InChIKey: VTCVQDXYKBBWOZ-MMNUTDDKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 667.86, ALogP 3.8, HBA 10, HBD 4, PSA 142, QED 0.18
Compound (SMILES): Cc1nn(C(C)C)cc1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: IKBWGZIXJNFHTG-QGZVFWFLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 433.56, ALogP 4.55, HBA 7, HBD 1, PSA 79.18, QED 0.64