lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC(Nc3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])C1C2
InChIKey: IQQVQWAMEFRNCG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 522.56, ALogP 3.48, HBA 10, HBD 2, PSA 156.66, QED 0.43
Compound (SMILES): Cc1ccccc1Oc1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: DGKRDKZTRUVURR-INIZCTEOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 311.38, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: YWDSCNHCHFNYJE-QPLNMOKZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 992.19, ALogP -2.4, HBA 14, HBD 11, PSA 373.51, QED 0.07
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)c1
InChIKey: FXXDNAANHXTCGC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 380.37, ALogP 3.99, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(NCc3ccon3)n3cnnc23)cc1
InChIKey: GMZCMYWIWIOCBY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 349.4, ALogP 2.45, HBA 8, HBD 1, PSA 84.38, QED 0.57
Compound (SMILES): COc1ccc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)nc1OC
InChIKey: TZAKGYMSVWIROS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 395.42, ALogP 2.38, HBA 10, HBD 2, PSA 126.14, QED 0.48
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN([C@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O
InChIKey: WFCPQMAYBTUYAR-LJQANCHMSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 432.57, ALogP 4.12, HBA 4, HBD 1, PSA 61.34, QED 0.6
Compound (SMILES): Cn1c2ccc(-c3cccc4ccccc34)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: NNGMOXBLNUTJGC-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 572.73, ALogP 7.24, HBA 6, HBD 1, PSA 68.92, QED 0.17
Compound (SMILES): CN(C)C(=O)c1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: GFVYGBMJWOJIDR-MDWZMJQESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 600.04, ALogP 3.49, HBA 8, HBD 2, PSA 150.62, QED 0.31
Compound (SMILES): CC[C@@H]1CN(Cc2ccccc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: VNQQFTJWQATSOF-GOSISDBHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 390.49, ALogP 2.34, HBA 7, HBD 0, PSA 67.15, QED 0.67
Compound (SMILES): COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC45CC6CC(CC(C6)C4)C5)n3)ccc2=O)cc1OC
InChIKey: GQVPWRCSKOKXLO-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 674.74, ALogP 5.03, HBA 9, HBD 1, PSA 129.48, QED 0.28
Compound (SMILES): CNCCOCc1ccc(C#Cc2ccc3c(c2)CC[C@@H]3N[C@H](C(=O)NO)[C@@H](C)O)cc1
InChIKey: PTDPFMDKYKJKDG-CQLNOVPUSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.54, ALogP 1.65, HBA 6, HBD 5, PSA 102.85, QED 0.18
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(CC(F)(F)F)CC3)cccc2n1
InChIKey: OKOIUZSRDPYZNT-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Mus musculus
UniProt: Q9DAR7
Assay: Inhibition of DcpS in human SMN2 promoter driven mouse NSC-34 cells assessed as increase in SMN2 mRNA expression after 18 hrs by RT-PCR analysis
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 355.36, ALogP 2.45, HBA 6, HBD 2, PSA 90.29, QED 0.88
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1
InChIKey: PPJOGRKQEBFCCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.52, ALogP 3.68, HBA 3, HBD 2, PSA 65.2, QED 0.65
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccccc1
InChIKey: ZMFNSXJIWLJITC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 428.51, ALogP 4, HBA 6, HBD 1, PSA 86.63, QED 0.59
Compound (SMILES): c1ccc(-c2ccccc2OCCc2ccc(Cn3cc(-c4cccnc4)nn3)cc2)cc1
InChIKey: PJISTDSJCDQGNW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse NAMPT expressed in bacterial expression system using nicotinamide as substrate after 1 hr by fluorescence based NMNAT-3 enzyme coupled assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 432.53, ALogP 5.68, HBA 5, HBD 0, PSA 52.83, QED 0.32
Compound (SMILES): O=C(N[C@H](c1ccccc1)C(F)(F)F)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12
InChIKey: FUHCAYVWSQVEIJ-MGBGTMOVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 733.6, ALogP 9.17, HBA 4, HBD 1, PSA 48.47, QED 0.19
Compound (SMILES): CCc1nc(N)cc(C)c1-c1ccc2c(c1)N(CCCOC)CCC2
InChIKey: XCVMVMABAXFPRC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 339.48, ALogP 3.99, HBA 4, HBD 1, PSA 51.38, QED 0.81
Compound (SMILES): OCCOCC1CN(C(=S)SSC(=S)N2CCCOC(COCCO)C2)CCCO1
InChIKey: VQEKAPGHCWBRSX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 6832 nM (pChEMBL 5.170000076293945)
Descriptors: MW 500.73, ALogP 1.14, HBA 10, HBD 2, PSA 83.86, QED 0.28
Compound (SMILES): COc1ccc(Cn2cnc3sc4c(c3c2=O)CCC(NC2CCCC2)C4)c2ccccc12
InChIKey: VNYNNOWTPOEWDU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 459.62, ALogP 5.06, HBA 6, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): NC(=O)c1cnc2c(SSc3cccc4cc(C(N)=O)cnc34)cccc2c1
InChIKey: PYKBGJHTBCZDGQ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.49, ALogP 3.78, HBA 6, HBD 2, PSA 111.96, QED 0.49
Compound (SMILES): CCCCCCCc1cccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)c1
InChIKey: MVRQVIKAUXNSBA-QYZOEREBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.46, ALogP 3.22, HBA 3, HBD 2, PSA 55.48, QED 0.69
Compound (SMILES): FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2ccoc12
InChIKey: WHFIWINTCCNYQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 427.81, ALogP 4.43, HBA 7, HBD 2, PSA 75.45, QED 0.62
Compound (SMILES): CC(=O)N1C[C@@H](S(=O)(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)C[C@H]1C(=O)NO
InChIKey: BRQTUHSEKFOXBN-REWPJTCUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 487.58, ALogP 2.12, HBA 7, HBD 2, PSA 125.9, QED 0.47
Compound (SMILES): Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCc1cncs1
InChIKey: JWFZNAAZPRXSGP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.35, ALogP 4.5, HBA 6, HBD 1, PSA 50.28, QED 0.66
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12
InChIKey: IKGJJGHJMYEUFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 441.55, ALogP 4.25, HBA 7, HBD 1, PSA 72.92, QED 0.62
Compound (SMILES): CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: ZYDSDRZMIWGATN-JKSUJKDBSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 414.95, ALogP 4.07, HBA 8, HBD 4, PSA 119.7, QED 0.46
Compound (SMILES): O=C1/C(=C/c2ccccc2F)Cc2ccc(O)cc21
InChIKey: RTMQBZGPMKPVFA-XYOKQWHBSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.26, ALogP 3.35, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(F)cc2)c1
InChIKey: XVGAWVMMVIOVSW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.79, ALogP 5.79, HBA 1, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): O=c1ccc(-c2cc(C[C@]3(O)CC[C@@H](Cc4ccc(Cl)cc4)CC3)no2)c[nH]1
InChIKey: BSUQWSWGPSJBIV-MIRVZWSXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120 mins by liquid scintillation counting analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.89, ALogP 4.39, HBA 4, HBD 2, PSA 79.12, QED 0.67
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: ULLJSAHVGVQBCN-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.83, ALogP 4.42, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCCC(F)C2)cc1
InChIKey: DVYZBWLGGLTXET-GPIXMLASSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.51, ALogP 4.72, HBA 3, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cncc(Br)c1
InChIKey: UNLHPXJQQWTXIL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at D3 receptor (unknown origin)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 486.24, ALogP 4.48, HBA 4, HBD 1, PSA 48.47, QED 0.59
Compound (SMILES): C[C@H](CCC(=O)NCCNC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MLMLPKZLELHFBK-WJIGAAKZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 568.8, ALogP 5.44, HBA 5, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc23)CC1
InChIKey: YIRVUWZWSXLGTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 403.94, ALogP 3.28, HBA 5, HBD 0, PSA 45.55, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CC(C)N(C)C(C)C5)cc4OC)nc32)cc(C(F)(F)F)c1
InChIKey: USQWQHBYMYWCMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 621.66, ALogP 5.51, HBA 9, HBD 2, PSA 104.62, QED 0.26
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3cnccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: SWHHKLQQVAMTGD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.52, ALogP 3.51, HBA 7, HBD 1, PSA 118.14, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4C4CC4)c23)c1
InChIKey: FLBBDHBRGIBBKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.51, ALogP 4.55, HBA 4, HBD 4, PSA 106.69, QED 0.31
Compound (SMILES): Cc1ccnn1CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIKey: JJXUQTMBGGJHEG-GVKWWOCJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.59, ALogP 4.78, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): C[C@@H](c1ccc(F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: YBKCDOSNWPIKMT-LHSJRXKWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 388.41, ALogP 4.03, HBA 3, HBD 1, PSA 72.63, QED 0.81
Compound (SMILES): Cc1cccc(Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2-c2ccc(O)cc2)c1
InChIKey: BEMNHSXPLHOLFP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 10 mins in presence of DTT by colorimetric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.6, ALogP 5.71, HBA 4, HBD 1, PSA 58.36, QED 0.4
Compound (SMILES): COC(=O)CCC(=O)N1CCC(NC(=O)c2cc(Br)c(Br)[nH]2)CC1
InChIKey: TWYCDTNFLMKXOD-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 465.14, ALogP 2.21, HBA 4, HBD 2, PSA 91.5, QED 0.65
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O
InChIKey: IMSSEVPFGYVOQG-RQEHDQILSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 472.95, ALogP 2.43, HBA 9, HBD 3, PSA 109.5, QED 0.39
Compound (SMILES): C=CCN(CCc1cccc(O)c1)CCc1cccc(O)c1.Cl
InChIKey: BBJQXEALKVGWAF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 297.4, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIKey: ZFHWLTQMRUJRCA-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 435.66, ALogP 6.67, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H]2C[C@H]2CO)cc1OC
InChIKey: KNGUIYRTJMUWSR-MNOVXSKESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 222.28, ALogP 1.87, HBA 3, HBD 1, PSA 38.69, QED 0.83
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(CC2CC2)cc1
InChIKey: KSWHTRKONJIAHV-OVCLIPMQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 439.56, ALogP 5.77, HBA 3, HBD 2, PSA 60.77, QED 0.48
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCC[C@@H]3C)[nH]c(=O)c2s1.Cl.Cl
InChIKey: YGHYBMOAPANCDH-WWPIYYJJSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 329.43, ALogP 2.67, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): Fc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1
InChIKey: ADBLMSDTIYPITC-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 297.32, ALogP 3.05, HBA 6, HBD 0, PSA 55.97, QED 0.57
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1c[nH]c(-c2ccccc2)n1
InChIKey: YFIBEKZZXUQKCM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 3388 nM (pChEMBL 5.46999979019165)
Descriptors: MW 412.52, ALogP 5.08, HBA 4, HBD 2, PSA 62.71, QED 0.41
Compound (SMILES): O=C(c1coc(-c2ccc(F)cc2)n1)n1cccn1
InChIKey: FUFTUEHQOWHFTN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 257.22, ALogP 2.37, HBA 5, HBD 0, PSA 60.92, QED 0.71
Compound (SMILES): CCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)c(F)c1
InChIKey: DUYVXTUTYVRNHA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 412.34, ALogP 3.74, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): C#CC(C)OC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(O)(CC)CC)c(C)c2)n1CC
InChIKey: IJDFUIOHDSBWMS-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 2653 nM (pChEMBL 5.579999923706055)
Descriptors: MW 481.68, ALogP 6.42, HBA 5, HBD 1, PSA 60.69, QED 0.26
Compound (SMILES): CC(C)CCN(CCc1ccccc1)CCc1cccc(O)c1.Cl
InChIKey: UBLZGMFYQGKGCV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 311.47, ALogP 4.53, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc12
InChIKey: CSSVMSJTPLRVMF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 386.34, ALogP 2.65, HBA 8, HBD 0, PSA 140.51, QED 0.29
Compound (SMILES): COC(=O)[C@@H](CC1CCCCC1)NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: TZTURDQHSAAWIP-HHHXNRCGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 605.73, ALogP 5.62, HBA 9, HBD 3, PSA 134.36, QED 0.25
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: YUBWNWXUJAJTBB-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 288.27, ALogP 2.57, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccs3)ccn2)c1
InChIKey: BFUCHXGIAWYULY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 463.59, ALogP 5.8, HBA 7, HBD 3, PSA 91.93, QED 0.23
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CC
InChIKey: YPMSRSWJBFPGSV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 208.31, ALogP 2.14, HBA 4, HBD 2, PSA 63.83, QED 0.73
Compound (SMILES): CC1CCN(c2c(S(=O)(=O)c3ccc(Cl)c(Cl)c3)cnc3ccc(Cl)cc23)CC1
InChIKey: GVPXLWKLLHIOON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from mGluR5 (unknown origin) measured after 60 mins
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 469.82, ALogP 6.26, HBA 4, HBD 0, PSA 50.27, QED 0.45
Compound (SMILES): Cc1oc2cc3oc(=O)c4ccccc4c3cc2c1C
InChIKey: PYIBLSBDEXLQSR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of full length recombinant human ALDH2 expressed in Escherichia coli assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 264.28, ALogP 4.31, HBA 3, HBD 0, PSA 43.35, QED 0.35
Compound (SMILES): FC(F)(F)c1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)C[C@H]1CC2
InChIKey: DNTVVJQBGDJUBK-ZHRRBRCNSA-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 preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 595.66, ALogP 4.69, HBA 10, HBD 1, PSA 100.88, QED 0.32
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CC6(CCN(C)CC6)C5)c(C)c4)nc32)C1
InChIKey: ALJUOQUASATKRZ-SANMLTNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 642.78, ALogP 5.17, HBA 8, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): CCN(CC)CCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: GHWLFYWVRPYWPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 304.43, ALogP 3.46, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): c1ccc(-c2n[nH]c3ccccc23)nc1
InChIKey: IOPXHRCFWXPUIB-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6186 nM (pChEMBL 5.210000038146973)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): Cc1[nH]c2cccc(C)c2c1Sc1cccc(C(=O)O)n1
InChIKey: QAHSMPWCAIKAKO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 298.37, ALogP 4.03, HBA 3, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)c(Cl)nn3-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2Cl)c1
InChIKey: IFLQCWVHOXWWBB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 492.36, ALogP 5.14, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): N#Cc1ccc(N(CC(=O)N2CCC(N)CC2)Cc2ccccc2)cc1
InChIKey: CSUULBSYBPRFLV-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.45, ALogP 2.51, HBA 4, HBD 1, PSA 73.36, QED 0.9
Compound (SMILES): C=CC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(-c2ccc(NC(=O)OC)cc2NC(=O)CC)c[nH]1
InChIKey: XJYVXANZCPGRAK-SQEWALACSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 590.04, ALogP 4.68, HBA 9, HBD 4, PSA 168.81, QED 0.14
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)[nH]n3)c2)ncn1
InChIKey: YYVLMFCXOIWUHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 431.38, ALogP 3.77, HBA 7, HBD 3, PSA 109.75, QED 0.44
Compound (SMILES): COc1ccc([C@H]2CN(Cc3c(F)cccc3Br)C[C@@H]2N(C)C)cc1OC
InChIKey: JAVVZZBHSDSGDU-BEFAXECRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.35, ALogP 4.14, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): Nc1nccn2c(C34C5C6C3C3C4C5C63C(=O)O)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIKey: WGXNOTZIYNEUTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 562.48, ALogP 3.86, HBA 7, HBD 3, PSA 135.5, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccccc2)CC1
InChIKey: RYHBESOUQNCDNB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.46, ALogP 1.93, HBA 6, HBD 2, PSA 95.42, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(CNCc2ccc3ccccc3n2)cc1)NO
InChIKey: ZZAHBOBPSBJKLS-FMIVXFBMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using substrate after 30 mins by fluorometric analysis
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 333.39, ALogP 3.04, HBA 4, HBD 3, PSA 74.25, QED 0.37
Compound (SMILES): Cc1ccsc1CNc1c(C#N)cc(-c2ccc(CN(C)C)cc2)c2nncn12
InChIKey: BVYSRBICAFJOOB-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 402.53, ALogP 4.31, HBA 7, HBD 1, PSA 69.25, QED 0.52
Compound (SMILES): O=P(O)(O)CNc1ncnc2sccc12
InChIKey: YANLMWJHELNBGL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.2, ALogP 1.24, HBA 5, HBD 3, PSA 95.34, QED 0.7
Compound (SMILES): COCCCNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: PVRKKZMMBYYVMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 561.99, ALogP 5.83, HBA 6, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)CO2)cc1
InChIKey: BQBVUOHGBBXQLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in human HeLa cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2c(N=Cc3ccc4ccccc4c3)c(C#N)c3n2CCC3)cc1
InChIKey: MYQZUPQRMFHKML-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGH2 formation by measuring PGF2alpha by colorimetric assay
Measurement: IC50 = 11960 nM (pChEMBL 4.920000076293945)
Descriptors: MW 418.5, ALogP 5.77, HBA 4, HBD 1, PSA 70.18, QED 0.43
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: GBSZBTDJEFDZLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 603.02, ALogP 5.4, HBA 8, HBD 1, PSA 107.2, QED 0.28
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: MKSMHAXDBUKQBJ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 699.84, ALogP 7.22, HBA 9, HBD 0, PSA 67.21, QED 0.08
Compound (SMILES): Cc1cc2cc(N)ccc2n(C)c1=O
InChIKey: FSPMDZJWOCCHDG-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 188.23, ALogP 1.43, HBA 3, HBD 1, PSA 48.02, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccccc2)cc1
InChIKey: LZXMBLJFRRLXHY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 51390 nM (pChEMBL 4.289999961853027)
Descriptors: MW 531.55, ALogP 3.53, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): COC(=O)C1CN(C(=S)SSC(=S)N2CCOC(C(=O)OC)C2)CCO1
InChIKey: RYQVIWAINCJLHO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 440.59, ALogP 0.69, HBA 10, HBD 0, PSA 77.54, QED 0.34
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccccc3C)cc2c1C
InChIKey: DYNHXCOLNDVYMD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 373.43, ALogP 4.03, HBA 5, HBD 1, PSA 85.61, QED 0.68
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)CCCOC)c3cc(C(=O)O)ccc32)cc1
InChIKey: VDKRIFISHFIRMB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human platelet cytosolic phospholipase alpha-2 using 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphocholine/1,2-dioleoyl-sn-glycerol as substrate after 60 mins by UV-HPLC method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.65, ALogP 6.5, HBA 6, HBD 1, PSA 94.83, QED 0.15
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1nc2ccccc2[nH]1
InChIKey: AISDSPKQUIXVOR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 386.48, ALogP 4.56, HBA 4, HBD 2, PSA 62.71, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)c1cc2sccc2s1
InChIKey: AUUALVAZWUHPMB-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.36, ALogP 4.22, HBA 3, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccccc2)[C@@H](N(C)C)C1
InChIKey: GSHYXFGZYQNKNE-QUCCMNQESA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 312.43, ALogP 3.66, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(Cl)cc(C(N)=O)nc21
InChIKey: NTKFKYFIBAHENZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 369.86, ALogP 2.4, HBA 5, HBD 2, PSA 76.18, QED 0.74
Compound (SMILES): Nc1nc2nn(Cc3ccc(C4(C(F)(F)F)N=N4)cc3)cc2c2nc(-c3ccco3)nn12
InChIKey: ANWWWKOQQLXOIX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of MRS5346 from C-terminal 10xHis and 1D4-tagged C-terminal-truncated human A2A adenosine receptor (1 to 316 residues) expressed in Pichia pastoris expression system after 1 hr by fluorescence polarization assay
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.36, ALogP 3.55, HBA 10, HBD 1, PSA 124.78, QED 0.46
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3ccc(Cl)cn3)c12
InChIKey: GHCBJWXCDOCOGF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.84, ALogP 5.29, HBA 4, HBD 2, PSA 79.12, QED 0.43
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(O)c(C(=O)O)c1)C(=O)O
InChIKey: GGUVCADUSFVHLK-KBPLZSHQSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.23, ALogP 0.15, HBA 6, HBD 6, PSA 178.38, QED 0.38
Compound (SMILES): NC(=O)c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-]
InChIKey: GBBPAXJVDBZDOL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: Kd = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.31, ALogP -0.2, HBA 4, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)[C@H]2CC[C@H](C(F)(F)F)CC2)n1
InChIKey: VQDKNSUQYFPBCB-HDJSIYSDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki > 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 422.38, ALogP 4.34, HBA 6, HBD 0, PSA 71.27, QED 0.68
Compound (SMILES): Cc1ccc(CCS(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1
InChIKey: PDEQTDMQRKQUGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase V106A mutant assessed as reduction in dTTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 350.83, ALogP 2.71, HBA 4, HBD 1, PSA 71.93, QED 0.79