lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCN1CCN(C(=O)c2ccco2)CC1)c1ccccn1
InChIKey: XJJWAEHLGMVKIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.25, HBA 5, HBD 1, PSA 78.68, QED 0.8
Compound (SMILES): COc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)nc1
InChIKey: PHTYWSCLNUPLDQ-XMMPIXPASA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 542.98, ALogP 3.99, HBA 7, HBD 2, PSA 126.41, QED 0.36
Compound (SMILES): COc1ccc2cc(C(C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: AMYIARUUMISUFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.46, ALogP 3.24, HBA 4, HBD 2, PSA 98.49, QED 0.71
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: HGVLGUUPPJPJRR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 523.57, ALogP 1.68, HBA 10, HBD 0, PSA 105.92, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(=O)NO)cc5)cnc4cn3)cc2)CC1
InChIKey: CQPDKJQEKIKEFC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.51, ALogP 2.57, HBA 7, HBD 2, PSA 103.07, QED 0.36
Compound (SMILES): COc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: ZITKRLKYLRNSHI-ZOQUXTDFSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as [3H]-inositol phosphate accumulation measured after 90 mins by anion exchange chromatographic method
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 498.17, ALogP -1.79, HBA 13, HBD 6, PSA 253.63, QED 0.21
Compound (SMILES): COc1ccccc1C1CCN(C(=O)/C=C/c2ccc(NC(C)=O)nc2)C1
InChIKey: OXMDBWMQMHXHKS-CSKARUKUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 365.43, ALogP 3.08, HBA 4, HBD 1, PSA 71.53, QED 0.83
Compound (SMILES): COc1ccc(C(N)=O)c(C)n1
InChIKey: NLTGZBGPHCEQHU-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 166.18, ALogP 0.5, HBA 3, HBD 1, PSA 65.21, QED 0.7
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H]1C[C@@H]1CCN3S(C)(=O)=O
InChIKey: HQHFICNBZSKHED-DZGCQCFKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.49, ALogP 3.87, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: QJEZRZOLKMCHRQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate incubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 459.48, ALogP 4.41, HBA 4, HBD 3, PSA 96.53, QED 0.48
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)c3ccc(I)cc3)cc12)C(=O)O
InChIKey: RTOXAGKQXWWMGB-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Pro-Leu-Gly-Leu-Dpa(Dnp)-Ala-Arg-NH2 as substrate after 30 mins by fluorescence spectrometry
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 592.41, ALogP 4.83, HBA 5, HBD 3, PSA 125.71, QED 0.26
Compound (SMILES): CC(C)COc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)C[C@H](C)[C@@H](C)C2
InChIKey: FGJCFKJUONTFRL-HOTGVXAUSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 402.97, ALogP 5.01, HBA 3, HBD 1, PSA 43.26, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccncc2)cc(OC)c1
InChIKey: FSJSMAUYGXKRCX-ONEGZZNKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)F)cc2)C1
InChIKey: AMXBUQUDATWNBM-GFCCVEGCSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inactivation of Bacillus anthracis edema factor in presence of CaM incubated for 10 to 240 mins by EnzChek pyrophosphate assay
Measurement: Ki = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 404.43, ALogP 1.54, HBA 8, HBD 1, PSA 124.07, QED 0.66
Compound (SMILES): CC[C@H](CC(=O)O)c1ccc(F)c(OCc2ccc(-c3cc(OC)ccc3F)c(C3=CCCC3(C)C)c2)c1
InChIKey: QQKBSBZLMSDQJC-OAQYLSRUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 520.62, ALogP 8.39, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(CC(F)(F)F)CC5)cn4)ncn3)cc2n1C(C)C
InChIKey: USBNWJQZRGQXPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 543.57, ALogP 4.74, HBA 9, HBD 1, PSA 87.89, QED 0.33
Compound (SMILES): O=S(=O)(Oc1cccc(Br)c1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: RMVMWNDARWRAFT-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 633.52, ALogP 6.6, HBA 7, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): C[C@H]1CN(C(=O)c2ccco2)c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2N1C(=O)C1CC1
InChIKey: SNISVGQABMWICJ-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 464.54, ALogP 4.14, HBA 5, HBD 0, PSA 87.9, QED 0.58
Compound (SMILES): C#Cc1cc2nsnc2cc1N
InChIKey: BLLBUUTUIRJMFA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 50230 nM (pChEMBL 4.300000190734863)
Descriptors: MW 175.22, ALogP 1.25, HBA 4, HBD 1, PSA 51.8, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc(SNC3CCCC3)nnc2-c2ccc(C)cc2)cc1
InChIKey: SXNOITRYWQUKRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP,55-940 from recombinant human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki = 724.2 nM (pChEMBL 6.139999866485596)
Descriptors: MW 375.54, ALogP 5.97, HBA 4, HBD 1, PSA 37.81, QED 0.56
Compound (SMILES): O=c1cccc(/N=N/c2cccc(C(F)(F)F)c2)cc1O
InChIKey: QFLXRLNKAXPSEH-VHEBQXMUSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 294.23, ALogP 4.19, HBA 4, HBD 1, PSA 62.02, QED 0.84
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(=O)N3CCNCC3)s2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: WOFNOEKGOXKPEJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 527.53, ALogP 4.43, HBA 7, HBD 2, PSA 100.35, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cc(C#N)c(=O)n(C)c2)c1)c1ccccc1
InChIKey: BRWSNNZKIVUTKT-LOSJGSFVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 519.55, ALogP 4.51, HBA 7, HBD 1, PSA 101.94, QED 0.37
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nn12
InChIKey: UVAOACDYKCHCQN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC2 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 467.55, ALogP 3.52, HBA 8, HBD 3, PSA 121.61, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc(cc2)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GJFYGBWLQYGGKV-ARWJZCBYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]Diprenorphine from rat kappa opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1661.04
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(SCC(=O)O)cc2)c1
InChIKey: KBDHNNLJAIZVBC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 378.49, ALogP 5.73, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4cccc(F)c4)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4cccc(F)c4)cc23)cc1
InChIKey: BPFKYTTYZOXZTI-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 758.88, ALogP 7.68, HBA 4, HBD 8, PSA 137.9, QED 0.06
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(=O)N(C)C
InChIKey: YEARTOZHOFJZTI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 405.52, ALogP 2.04, HBA 6, HBD 2, PSA 80.65, QED 0.49
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2ccc(C(C)C#N)c(C(F)(F)F)c2)c(F)c1
InChIKey: UNQRFBPIZOYNKG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 487.45, ALogP 5.41, HBA 4, HBD 2, PSA 94.98, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)Cc2ccccc2C3=O)CC1
InChIKey: MTRAJYSJPCFFJI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 536.63, ALogP 3.12, HBA 6, HBD 0, PSA 90.89, QED 0.51
Compound (SMILES): C[Si](C)(C)Cc1cn(C[C@@H]2NC[C@@H](O)[C@H]2O)nn1
InChIKey: WFLDAVGPMGGPEF-AXFHLTTASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition measured after 30 mins by fluorescence spectroscopic method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 270.41
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccccc5)C[C@@]4(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: SAPRMHTYJTVTNH-PNUMOUSNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 499.57, ALogP 4.58, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: GMQLDADYHGGEBI-YZSQISJMSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase p51/p66 after 10 to 20 mins in presence of [3H]-TTP by liquid scintillation counting method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.45, ALogP 5.4, HBA 4, HBD 1, PSA 59.92, QED 0.35
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1
InChIKey: SJPGPRUBXSHHHJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 437.52, ALogP 3.2, HBA 5, HBD 0, PSA 80.54, QED 0.74
Compound (SMILES): CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(CC(C)C)c5c4)n3)ccc2C1
InChIKey: DUVHHQQAOCWCPF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 477.56, ALogP 5.25, HBA 7, HBD 1, PSA 71.76, QED 0.41
Compound (SMILES): CCOC(=O)N1CCC(c2c(C)nc3c(OCc4ccccc4C)cccn23)CC1.Cl
InChIKey: AOCDBQAAOQKJMK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 407.51, ALogP 4.87, HBA 5, HBD 0, PSA 56.07, QED 0.61
Compound (SMILES): CN1CCN(c2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncn(-c4ccccn4)c3n2)CC1
InChIKey: NLVLEGFDJHHZOK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 476.5, ALogP 2.73, HBA 9, HBD 2, PSA 103.68, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cc(Br)ccc1CC(O)c1ccc(-n2cccn2)cc1
InChIKey: QTGYRGYXQAEFML-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.22, ALogP 3.82, HBA 5, HBD 1, PSA 81.19, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)cc1
InChIKey: GWVMSTFAQOHEOM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 459.57, ALogP 5.03, HBA 3, HBD 0, PSA 53.51, QED 0.55
Compound (SMILES): Clc1ccccc1-c1n[nH]c2c1CCNCC2
InChIKey: SWPLMYMLMXUMHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 247.73, ALogP 2.42, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1ccccc1O
InChIKey: GUGMVVMJTRYBSF-GKZCFCSGSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 221.97 nM (pChEMBL 6.650000095367432)
Descriptors: MW 359.38, ALogP 2.66, HBA 4, HBD 3, PSA 73.72, QED 0.55
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4ccccc4Cl)cc(Cl)cc32)cc(C)c1F
InChIKey: YIYWIIQFTVKZTC-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S1 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.42, ALogP 6.22, HBA 4, HBD 1, PSA 33.09, QED 0.37
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1cccc2ccccc12
InChIKey: XSDIDNPDOVZCQG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 391.43, ALogP 4.73, HBA 5, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3O)ccc21
InChIKey: IIFIKBRLGGIKBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 88990 nM (pChEMBL 4.050000190734863)
Descriptors: MW 477.54, ALogP 3.72, HBA 5, HBD 3, PSA 90.9, QED 0.45
Compound (SMILES): CN(Cc1ccccc1OCCC[C@@H]1C[C@H]1C(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIKey: SCHIHSWLJKKKDG-IFMALSPDSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of yeast GAL4 DNA binding domain-fused PPARdelta LBD (unknown origin) expressed in CV-1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 433.5, ALogP 5.1, HBA 4, HBD 1, PSA 79.98, QED 0.45
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: BFVLCIHOPGYKNE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 622.74, ALogP 5.74, HBA 9, HBD 1, PSA 119.53, QED 0.32
Compound (SMILES): COc1ccc2c(c1)c(CCNCCCc1ccc(Cl)cc1)cn2C
InChIKey: OAPSHTDLDAWCTB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from Nb80-fused beta2 adrenergic receptor (unknown origin) expressed in Sf9 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.9, ALogP 4.61, HBA 3, HBD 1, PSA 26.19, QED 0.6
Compound (SMILES): O=C1NCCCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: XZZASUAWQQKFQK-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 359.38, ALogP 2.85, HBA 3, HBD 2, PSA 57.5, QED 0.75
Compound (SMILES): Fc1ccccc1C1=NCC(=S)Nc2ccc(I)cc21
InChIKey: ITRNMQPSCGAUEL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 2154 nM (pChEMBL 5.670000076293945)
Descriptors: MW 396.23, ALogP 4.02, HBA 2, HBD 1, PSA 24.39, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NCCCNS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1
InChIKey: WFPWANDZDIKDID-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 651.69, ALogP 5.57, HBA 9, HBD 3, PSA 152.51, QED 0.19
Compound (SMILES): CC(C)(C)C(=O)N(c1ccccc1)c1cccc(Nc2ncc3cc(-c4cn[nH]c4)ccc3n2)c1
InChIKey: RVWHKOULZYZIJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.56, ALogP 6.47, HBA 5, HBD 2, PSA 86.8, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2F)c(-c2ccccc2)c1C(F)F
InChIKey: QSCJTXGBIGPLDY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 519.45, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.27
Compound (SMILES): O=C1Nc2ccc(OC(F)(F)F)cc2C1=NN1CCOCC1
InChIKey: DUOXOFCGMLDLBD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 315.25, ALogP 1.57, HBA 5, HBD 1, PSA 63.16, QED 0.9
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCCCN3)C2)c1
InChIKey: NNNYDXFUCSKCOO-ABSJTJJKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.69, ALogP 4.76, HBA 5, HBD 3, PSA 90.9, QED 0.4
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2nc(C)c(C)nc2C)nc1C
InChIKey: OOSGOXWXXKQZCQ-LSDHQDQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 136.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 727.95, ALogP 8.5, HBA 9, HBD 2, PSA 124.04, QED 0.08
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCC(c3ccc(Cl)cc3)CC1)C2
InChIKey: HKEJCVZPKVGQNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.96, ALogP 4.12, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC(C)(O)CNC(=O)C[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: XUCORPNQMQOUMD-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): COc1ccc(C(C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)c2cc(O)no2)cc1
InChIKey: DSPIRKOGNQDWIV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 489.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: PKWPAISHBYFEGB-CXJKEUGLSA-O
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1364.65
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)Nc2cc(Br)ccc21
InChIKey: PVIPHBFMZDWRNR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 403.19, ALogP 2.37, HBA 5, HBD 2, PSA 113.7, QED 0.6
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(C(F)c2cncnc2)cc2cccnc12
InChIKey: NOAATVRULKQPJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.35, ALogP 3.87, HBA 5, HBD 1, PSA 80.66, QED 0.58
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1CCc1nnn[nH]1
InChIKey: VCLGPNZQVXOTND-POHAHGRESA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.4, ALogP 1.05, HBA 8, HBD 3, PSA 115.23, QED 0.43
Compound (SMILES): CCN(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)c1
InChIKey: SBIWMRTZDIVVNU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 397.47, ALogP 4.56, HBA 5, HBD 0, PSA 57.23, QED 0.72
Compound (SMILES): N#Cc1ccnc(N2C(=O)OC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3cccc(Cl)c32)n1
InChIKey: CRCUTXNPRFKJRU-ZTOMLWHTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 610.98, ALogP 4.25, HBA 7, HBD 1, PSA 128.52, QED 0.44
Compound (SMILES): COc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cn1
InChIKey: DQTYDKUBXCUMHX-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 456.37, ALogP 4.77, HBA 5, HBD 1, PSA 73.58, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cc1
InChIKey: LCMSWEQBIYJZPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 1946 nM (pChEMBL 5.710000038146973)
Descriptors: MW 399.48, ALogP 1.71, HBA 8, HBD 2, PSA 109.5, QED 0.69
Compound (SMILES): COc1ccc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1
InChIKey: MAFKIMUMIZAEEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 523.57, ALogP 5.29, HBA 8, HBD 3, PSA 115.29, QED 0.27
Compound (SMILES): COc1cc(/C=C/c2ccc(C3=C(c4ccc(O)cc4)C4CC(S(=O)(=O)Oc5ccccc5)C3O4)cc2)cc(OC)c1
InChIKey: MFOSMBGGXTXAAV-CMDGGOBGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 582.67, ALogP 6.44, HBA 7, HBD 1, PSA 91.29, QED 0.18
Compound (SMILES): OCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: CHJNEMUDJJDONV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.6, ALogP 3.7, HBA 9, HBD 3, PSA 100.36, QED 0.39
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1C[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)C1
InChIKey: YNISUJORBQFQCR-HLTSFMKQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor (unknown origin)
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.26, ALogP 0.41, HBA 9, HBD 5, PSA 189.15, QED 0.39
Compound (SMILES): CC(=O)OC/C=C(\C)CC/C=C(\C)COC(=O)c1ccc(OC/C(C)=C/CC/C(C)=C/COC(C)=O)cc1O
InChIKey: WNYUAEQFHHVHCA-CMFRXWNISA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 542.67, ALogP 6.4, HBA 8, HBD 1, PSA 108.36, QED 0.15
Compound (SMILES): N#C[Se]CCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: SSDPRLZRABLZQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Mixed-type inhibition of equine serum BuChE assessed as enzyme-substrate-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.4
Compound (SMILES): O=C(CN1CCN(CCO)CC1)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIKey: ADPMQZBIFBQBIR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGFβR1 T204D or HIS-TGFβR2 WT, anti-HIS detection antibody, a labeled small molecule probe (Kd=<100 nM; koff=<0.001 s−1.) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35, 4 mM DTT, and 0.05 mg/ml BSA). The reaction is incubated for 1 hour at room temperature and the HTRF signal was measured on an Envision plate reader (Ex: 340 nm; Em: 520 nm/495 nm). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assay are 1 nM HIS-TGFβR1 T204D or HIS-TGFβR2 WT, 0.2 nM anti-HIS detection antibody, labeled small molecule probe (at Kd) and 0.5% DMSO. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 541.54, ALogP 2.5, HBA 10, HBD 3, PSA 123.81, QED 0.31
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCCNC(C)=O)cc1
InChIKey: LJUYKZMKWAZTDA-WUFINQPMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 556.71, ALogP 5.08, HBA 5, HBD 2, PSA 100.1, QED 0.27
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](CS(C)(=O)=O)CN3S(C)(=O)=O
InChIKey: PCQOPPOYJPHFQB-BBRMVZONSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.59, ALogP 2.87, HBA 7, HBD 1, PSA 122.99, QED 0.54
Compound (SMILES): C=CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: CJSCRZQGMXCHFS-VHSSKADRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: H9FL65
Assay: Displacement of [3H]U69,593 from KOR in monkey brain cortex membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)C2Cc2cnccn2)cc1
InChIKey: GNMHLBKRLGPXCU-UHFFFAOYSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 436.86, ALogP 3.03, HBA 5, HBD 2, PSA 112.49, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIKey: DOQIAUOAJLSPND-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.5, ALogP 3.77, HBA 6, HBD 0, PSA 85.16, QED 0.44
Compound (SMILES): COC(=O)c1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1
InChIKey: DOFOEYWUCXPVQI-SMDDNHRTSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 355.4, ALogP 1.75, HBA 8, HBD 2, PSA 116.15, QED 0.65
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: GXJAVEGDFNMTRO-SRZZPIQSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 444.45, ALogP 0.17, HBA 11, HBD 3, PSA 152.97, QED 0.33
Compound (SMILES): O=C1N(CCCCc2nc3cc(-c4ccc(Cl)cc4)ccc3o2)CCN1c1ccncc1
InChIKey: WDRGAUGICGXAOS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.94, ALogP 5.81, HBA 4, HBD 0, PSA 62.47, QED 0.34
Compound (SMILES): C[C@@H]1SC(c2ccco2)=N[C@H]1CO
InChIKey: FLXRMDBEHARLHW-BQBZGAKWSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 197.26, ALogP 1.52, HBA 4, HBD 1, PSA 45.73, QED 0.78
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: ZRPZPNYZFSJUPA-UHFFFAOYSA-N
Target: Reticulon-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQC3
Assay: Covalent binding affinity to RTN4 at Cys1101 residue in human NCI-H358 cells assessed as reduction of log2 H/L ratio for tryptic peptide YSNSALGHVNCTIK incubated for 4 hrs followed by cell lysis and subsequently labelled with light thiol probe N-((S)-18-iodo-11-isopropyl-10,13,17-trioxo-3,6-dioxa-9,12,16-triazaoctadecyl)-6-((4R,5S)-5-methyl-2-oxoimidazolidin-4-yl)hexanamide and heavy thiol probe 4 for 1 hr under dark conditions followed by tryptic digestion for overnight and measured by discovery ABPP based nano LC-MS/MS analysis
Measurement: IC50 = 14610 nM (pChEMBL 4.829999923706055)
Descriptors: MW 430.84, ALogP 3.77, HBA 5, HBD 1, PSA 69.56, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c3nccc(NCc4cccc(Br)c4)c3c2c1
InChIKey: WNIMGBYJJBDBEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.23, ALogP 5, HBA 4, HBD 2, PSA 83.85, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3CC(=O)O)cc2)cc1
InChIKey: SBPHMLJEBLNVAI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 350.44, ALogP 5.14, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Oc1cc(Cl)ccc1NC(=S)Nc1ccc2[nH]ccc2c1
InChIKey: SFSZUMBFIBZUDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 mins by spectrophotometric assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 317.8, ALogP 4.34, HBA 2, HBD 4, PSA 60.08, QED 0.42
Compound (SMILES): COc1cc(CN2CCN(c3ccc(F)cc3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: GEKQLNWSEYNZKV-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 514.58, ALogP 4.25, HBA 6, HBD 1, PSA 58.28, QED 0.41
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2nnc(C(=O)Nc3ccccc3F)s2)cc1
InChIKey: VJDDUQVMHACBFE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.39, ALogP 2.65, HBA 7, HBD 3, PSA 130.51, QED 0.54
Compound (SMILES): CC(C)(C)C(=O)N(c1ccccc1)c1cccc(Nc2ncc3cc(Br)ccc3n2)c1
InChIKey: PBGXZPLZECSKMY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.39, ALogP 6.85, HBA 4, HBD 1, PSA 58.12, QED 0.35
Compound (SMILES): CC[Si](CC)(CC)c1ccc(N2[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)CC[C@H]2c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)cc1
InChIKey: CZTPXCSBMCSWAB-JSHGGYKJSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a infected in human HuH7 replicon cells expressing HCV genotype 1b chimeric replicon assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 952.28
Compound (SMILES): C[C@H]1O[C@@H]2CC(=O)O[C@@H]2c2oc(=O)c3ccc([C@H]4C[C@@H](N(C)C)[C@H](O)[C@@H](C)O4)c(O)c3c(=O)c21
InChIKey: DOGTUFDIMWQYID-GFXYGLKWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using SKT S2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.48, ALogP 1.45, HBA 10, HBD 2, PSA 135.74, QED 0.62
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: JFJONEHAHATTFQ-OAHLLOKOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): Cn1ncc2c(NCc3ccccc3Cl)nc(Cl)nc21
InChIKey: SAXJHPQAOTWKBC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 308.17, ALogP 3.28, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): O=C(c1cncnc1)c1cc(C(=O)Nc2ccc(F)cn2)c2ncccc2c1
InChIKey: RUABZPGRDIJZHR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of EC80 glutamate-induced Ca2+ mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 373.35, ALogP 3.04, HBA 6, HBD 1, PSA 97.73, QED 0.55
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(Cl)c(-c4ccccc4C)c3c2)cc1
InChIKey: DNFSPSZIHZSXGG-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.04, ALogP 6.97, HBA 5, HBD 1, PSA 63.69, QED 0.25
Compound (SMILES): Cl.O=C(NCCN1CCN(c2cccc3ccccc23)CC1)c1ccccn1
InChIKey: MCCUFODSHVSQEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 360.46, ALogP 2.79, HBA 4, HBD 1, PSA 48.47, QED 0.76