lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: ILXXAOXFXZTQOW-XIFFEERXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 549.67, ALogP 6.73, HBA 3, HBD 2, PSA 70.56, QED 0.21
Compound (SMILES): COc1cccc(CCC2=NCCN2CCc2ccccc2)c1
InChIKey: DBBKBBSCLZZZQQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 3.58, HBA 3, HBD 0, PSA 24.83, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccncc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: ZNDOYFXWRJGTJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.59, ALogP 4.5, HBA 7, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCOc1ccc3oc(=O)ccc3c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: PBGGJNVDKZVPIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 544.99, ALogP 5.14, HBA 7, HBD 1, PSA 99.77, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: FAXBGWGYGVWXIC-QHCPKHFHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.63, ALogP 5.19, HBA 5, HBD 2, PSA 108.3, QED 0.41
Compound (SMILES): Cn1c(-c2ccnc(NC3CCOCC3)n2)cc2c1CCNC2=O
InChIKey: XLVHYPYVZHGWNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 327.39, ALogP 1.36, HBA 6, HBD 2, PSA 81.07, QED 0.89
Compound (SMILES): CCOc1ccc(Nc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: OIFJPDXHVAIHHP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from human mu opioid receptor expressed in HEK293-TSA cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.57, ALogP 5.71, HBA 5, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccc(F)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: VLOPFGZLJSYVCD-RMKNXTFCSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 658.56, ALogP 5.74, HBA 8, HBD 1, PSA 103.37, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(CN(CCO)C(=O)Cc2ccccc2)cc1
InChIKey: GTFAUKGKYICUDS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 after 15 mins by trypsin-coupled fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 328.37, ALogP 1.37, HBA 4, HBD 3, PSA 89.87, QED 0.53
Compound (SMILES): CNCc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: NLOWGCVMDAJXMN-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 332.41, ALogP 3.3, HBA 5, HBD 2, PSA 83.96, QED 0.75
Compound (SMILES): N#Cc1c(N[C@H](c2nc3cccc(Cl)c3c(=O)n2-c2cc[nH]n2)C2CC2)nc(N)nc1C(F)F
InChIKey: SVADRSXTQMXCKW-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 483.87, ALogP 3.51, HBA 9, HBD 3, PSA 151.19, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: HWOFISOJQRERIN-DOTRGQFMSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1941.41
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4cccc5ccccc45)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: CDXHXBGQBWJDIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 534.66, ALogP 6.26, HBA 6, HBD 3, PSA 85.52, QED 0.18
Compound (SMILES): Nc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: ULPADEPZZAIIOV-UHFFFAOYSA-N
Target: Nuclear factor of activated T-cells, cytoplasmic 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95644
Assay: Induction of nuclear translocation of human GFP-tagged NFATc1 expressed in virus infected primary human skeletal muscle myoblasts after 3 hrs by DAPI staining based assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C[C@@H](O)c1ccccc1
InChIKey: FYDXCISEJYSSCH-NRVXSKMLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-(+)-U69,593 from KOR in guinea pig brain membranes by liquid scintillation counting analysis
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 337.46, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: DFMOTPKFWMRFLR-GJZXTFMBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 832.74, ALogP 2.18, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): O=C(O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: SILOZEJYMKNNJD-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.47, ALogP 2.78, HBA 5, HBD 3, PSA 119.3, QED 0.33
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(Cc3cncnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: SAPGBJFDRNBODB-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.05, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): CC1(O)C2CC3CC(C2)C(CC(=O)N2CC(O)C2)(c2ccc(F)cc2)C1C3
InChIKey: GYOAVHNCAHIQFG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.47, ALogP 2.47, HBA 3, HBD 2, PSA 60.77, QED 0.86
Compound (SMILES): COc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: OHUNPVCHRGBDHH-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.34, ALogP 0.75, HBA 7, HBD 1, PSA 71.87, QED 0.87
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3cccc(Br)c3)c2s1)NO
InChIKey: WYHYXQFJOFGEMR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC6 expressed in baculovirus infected High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate measured after 3 hrs
Measurement: IC50 = 16.87 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.4, ALogP 4.98, HBA 7, HBD 4, PSA 116.24, QED 0.18
Compound (SMILES): O=CC1=Cc2cn(S(=O)(=O)c3cccc4ccccc34)c3cccc(c23)O1
InChIKey: AYZRIKBBHZCKTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from D2L receptor (unknown origin)
Measurement: Ki = 5162 nM (pChEMBL 5.289999961853027)
Descriptors: MW 375.41, ALogP 3.96, HBA 5, HBD 0, PSA 65.37, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: XQIPLSFFYJNKFR-AUSIDOKSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.92, ALogP 3.75, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): C=CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: WOHVJFQJNVSXAC-FFQJLOJNSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 403.48, ALogP 2.26, HBA 5, HBD 0, PSA 54.37, QED 0.44
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccc(C)cc2)CC[C@]314
InChIKey: BOLPORDOKHHIGF-UFUMISKJSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.7, ALogP 3.68, HBA 7, HBD 1, PSA 109.52, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2ccccc2Cl)cn1
InChIKey: WHBVZSCBCZZMKY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR3 (399 to 806 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.28, ALogP 5.23, HBA 5, HBD 2, PSA 76.14, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc1
InChIKey: RLFLFPCKSKIEKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 539.05, ALogP 3.28, HBA 4, HBD 1, PSA 97.54, QED 0.47
Compound (SMILES): C[C@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn32)CC1
InChIKey: KTQAEYIAPRUAEC-MKPDMIMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 552.56, ALogP 5.57, HBA 7, HBD 3, PSA 135.5, QED 0.29
Compound (SMILES): CCNC(=S)NCCc1cccc2ccc(OC)nc12
InChIKey: ICRWGHMRXPLABG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 289.4, ALogP 2.27, HBA 3, HBD 2, PSA 46.18, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: VVHOGOJXZCVGIT-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibition of NDP-MSH induced-cAMP accumulation after 2 hrs by alpha screen assay
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 894.86, ALogP 3.46, HBA 8, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1
InChIKey: MPNICXIXNBEDOD-KRWDZBQOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL-IPTSPITTTYFFFKKK peptide and ATP as substrate incubated for 60 mins by fluorescence based caliper assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 433.54, ALogP 3.81, HBA 7, HBD 4, PSA 99.17, QED 0.34
Compound (SMILES): N#CCN1CCC(n2c(=O)cnc3cnc4ccc(-c5ccc(N)nc5)cc4c32)CC1
InChIKey: PQEIMHBVHXTVNA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant human ATM
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 411.47, ALogP 2.75, HBA 8, HBD 1, PSA 113.72, QED 0.41
Compound (SMILES): O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: XLJZYUNHARIFIX-GOSISDBHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 514.98, ALogP 4.87, HBA 6, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(-c2ccccc2)c(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)n1
InChIKey: JUMHMLNVFHEBSN-VGOFRKELSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 469.55, ALogP 4.35, HBA 6, HBD 1, PSA 108.21, QED 0.6
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc4nc(N)[nH]c4c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: RGNVZYZZLBELDH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 Y181I mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 508, ALogP 4.66, HBA 5, HBD 4, PSA 133.73, QED 0.27
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(C#N)c4)cc3)c12
InChIKey: SXUTYOUZJINWCI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.4, ALogP 4.45, HBA 4, HBD 3, PSA 106.49, QED 0.5
Compound (SMILES): CNC(=O)CCc1cccc2ccc(OC)nc12
InChIKey: DNWBHMKBAOQMBM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Intrinsic activity at human MT1 receptor expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CC(C)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: TWJIVSPAODGZQE-FQEVSTJZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 407.51, ALogP 3.96, HBA 4, HBD 2, PSA 82, QED 0.39
Compound (SMILES): Cc1c(CN(C)C)c2ccccc2n1Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: TXULANXUEGXDJS-OUKQBFOZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in Sf9 cells using RHKK(Ac) as substrate after 90 mins by fluorimetric method
Measurement: IC50 = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 363.46, ALogP 3.58, HBA 4, HBD 2, PSA 57.5, QED 0.4
Compound (SMILES): O=C(O)C[C@H]1COC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
InChIKey: GXUZUPUMLJASRP-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): O=c1oc2c([N+](=O)[O-])c(O)c([N+](=O)[O-])cc2cc1-c1nnn[nH]1
InChIKey: NOVXPDYFJUJBLO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 320.18, ALogP 0.5, HBA 10, HBD 2, PSA 191.18, QED 0.39
Compound (SMILES): CC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: VKXBHTAWXSYHEP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide 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 541.51, ALogP 4.51, HBA 7, HBD 2, PSA 118.51, QED 0.37
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc(Cl)cc3)c12
InChIKey: JXOABOHWBCZGNI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate by spectrophotometric method
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 341.83, ALogP 4.08, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: CFDZXXWQQBIBLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.64, ALogP 5.1, HBA 3, HBD 0, PSA 39.44, QED 0.59
Compound (SMILES): CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: SWCBFPGZAGDZNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 441.48, ALogP 4.32, HBA 5, HBD 1, PSA 85.61, QED 0.25
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cnn(C)c34)c(C)cn2)c1
InChIKey: CKZSWAJXGWJYKE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Calu6 cells assessed as reduction in Smad2/3 phosphorylation
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 347.4, ALogP 4.53, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccncc4F)cc23)CC[C@]1(C)N
InChIKey: UVBXDOXNDDQDMV-UTKZUKDTSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of His-tagged TYK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 396.47, ALogP 2.95, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1cccc(C(F)(F)F)c1
InChIKey: ZKIQZJGLXMGAAF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 338.32, ALogP 4.61, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: WXIFAYWMHXTFRM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromo domain 2
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 441.48, ALogP 3.28, HBA 7, HBD 3, PSA 122.77, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JKNQFWWJKXKZQC-GSSLKPMLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 3422.81
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccsc3)sc12
InChIKey: LCAGMBOQRJACFN-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.49, ALogP 3.29, HBA 6, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: UIEBFHMSKKNVIG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 633.58, ALogP 7.75, HBA 5, HBD 3, PSA 109.24, QED 0.14
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc(/C=C2\CCCn3c2nc2cc(NC(=O)CCN4CCCC4)ccc2c3=O)cc1
InChIKey: IORXHVSFCDPREC-YYDJUVGSSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NT647-labeled His-tagged NM23-H2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by microscale thermophoresis method
Measurement: Kd = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 568.72, ALogP 4.58, HBA 7, HBD 2, PSA 99.57, QED 0.39
Compound (SMILES): Cc1c(Cl)cccc1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIKey: PHIMQWNDIYGVRS-ZFWWWQNUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 413.82, ALogP 5.67, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): COc1ccc(CN(CC(=O)N2CCC(N)CC2)c2ccc(C#N)cc2)cc1F
InChIKey: RUDSQAKPIYHENP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 396.47, ALogP 2.66, HBA 5, HBD 1, PSA 82.59, QED 0.81
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(F)c(C#Cc3cnc4[nH]nc(OC)c4c3)c2F)c1
InChIKey: WJONPNKRHKNNAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type GST-tagged recombinant human full-length B-RAF expressed in baculovirus expression system using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.46, ALogP 3.45, HBA 6, HBD 2, PSA 106.2, QED 0.43
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(F)cc1
InChIKey: LNTUQEQVBMRDNL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.2, ALogP 4.08, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NCCN2CCCCC2)cc1
InChIKey: APJQUZJJYBHJSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 G122S mutant expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 342.49, ALogP 1.11, HBA 4, HBD 3, PSA 87.46, QED 0.69
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCN(CCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TVPLPJXYUREZIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.09, ALogP 6.13, HBA 3, HBD 2, PSA 65.2, QED 0.28
Compound (SMILES): COc1ccccc1CN(C)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: JAKAMJFHAQKPPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 329.42, ALogP 4.08, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3cc(Cl)ccc3c2=O)c1
InChIKey: JWOADCBBHDAQNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1.Cl
InChIKey: UXVDWHLUCTXPIM-JHGYPSGKSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat liver thioredoxin reductase after 60 mins by DTNB reduction assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 421.5, ALogP 2.96, HBA 8, HBD 2, PSA 115.53, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MEZXJJGYHMNUJA-BXXNOCLASA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1148.38
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CC(CN(C)C)C1
InChIKey: GCNPOQDMYIZNHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 537.67, ALogP 4.92, HBA 8, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: DCJZORKNDPVTHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.24, ALogP -0.27, HBA 6, HBD 4, PSA 141.49, QED 0.57
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)NO)cc1F
InChIKey: MULLJXKFRXICHS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.31, ALogP 2.65, HBA 4, HBD 2, PSA 67.15, QED 0.58
Compound (SMILES): CN(C)[C@H]1CN([C@H]2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: XAWMNFFOVCNWGF-OIBXWCBGSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human OCILY19 cells assessed as reduction in H3K27 trymethylation measured after 6 days by alphaLISA method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 377.51, ALogP 4.33, HBA 3, HBD 0, PSA 11.41, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2N1
InChIKey: BCJVWMLNNVCCKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 393.53, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CC(=O)c1c(O)c(C/C=C(/C)CCC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(C(C)=O)c2O)c1O
InChIKey: CVUNZUGAIPMNSI-WTHRLWDASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli MV1190 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 676.89, ALogP 9.97, HBA 8, HBD 6, PSA 155.52, QED 0.08
Compound (SMILES): Cl.N=C(N)NC(=N)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: PTDUYEVOOPVURZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 284.35, ALogP -1.12, HBA 4, HBD 6, PSA 157.94, QED 0.3
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12
InChIKey: JNLSTLQFDDAULK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of mouse recombinant GST-fused VEGFR2 kinase domain expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.39, ALogP 5.19, HBA 5, HBD 2, PSA 84.34, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIKey: WCJMFBWEOBUTTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 8517 nM (pChEMBL 5.070000171661377)
Descriptors: MW 375.36, ALogP 1.08, HBA 6, HBD 1, PSA 140.68, QED 0.47
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)CCN1CCCC21
InChIKey: JEYLZZRJXDIHSN-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CC[C@@H]1CN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: QCFKBOORASLLJN-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 424.89, ALogP 3.42, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc2ccc3ccccc3c2c1
InChIKey: GONLWTWOUQDZRN-KPKJPENVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 5.28, HBA 2, HBD 0, PSA 29.96, QED 0.29
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCCC1
InChIKey: MAZPMOOWHCJJOW-BMRADRMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate by Michaelis-Menten plot analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 436.6, ALogP 5.77, HBA 4, HBD 1, PSA 50.8, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2ccc(CC(=O)Nc3ccccc3N)cc2)Cc2c[nH]c3ccccc23)cc1
InChIKey: LWMCKXDMCOVSAL-VWLOTQADSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 548.64, ALogP 5.36, HBA 5, HBD 4, PSA 118.47, QED 0.17
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccn3)CC2)nc2ccsc12
InChIKey: NNKNFKNIUOYKAC-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 9.23 nM (pChEMBL 8.039999961853027)
Descriptors: MW 496.64, ALogP 6.11, HBA 8, HBD 1, PSA 86.96, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: AABIUXXJGLXQTM-MBEDZMRZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): COc1ccccc1-c1cc(C[C@H](CP(=O)(O)[C@@H](N)CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)on1
InChIKey: PAISIGRMLVYIDB-SHFQUTHWSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 604.64, ALogP 3.91, HBA 7, HBD 4, PSA 170.77, QED 0.15
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCC(=O)O)nc12
InChIKey: OOIMOZIUYZYXLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 residues) expressed in baculovirus infected Sf9 cells using biotinylated NAD+ as substrate measured after 2 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.25, HBA 3, HBD 2, PSA 83.05, QED 0.83
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1cccc(/C=C/C(=O)NO)c1.Cl
InChIKey: OMWQCERVBCOYFR-RRABGKBLSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human full length HDAC4 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 349.43, ALogP 3.33, HBA 3, HBD 4, PSA 77.15, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WHLGWBGXVPRUTM-AVIQUFBTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 935.06, ALogP -1.52, HBA 10, HBD 11, PSA 335.58, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1
InChIKey: SOAJDCMWLJVSBL-ROMGYVFFSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 1433.5 nM (pChEMBL 5.840000152587891)
Descriptors: MW 498.4, ALogP 3.68, HBA 4, HBD 1, PSA 92.83, QED 0.56
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)NC4CC4)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: PUFDMMKFOASBKH-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 526.55, ALogP 0.84, HBA 7, HBD 3, PSA 139.36, QED 0.37
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(N5CCN(C6CCCCC6)CC5)c(F)c4)nc3N)c2cc1OC
InChIKey: MHPFETJQFDJJNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated VEGFR2 phosphorylation at Y165 residues in HUVEC preincubated for 1 hr followed by VEGF addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 547.64, ALogP 4.15, HBA 11, HBD 2, PSA 119.48, QED 0.35
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc2ccccc2c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RJKALRUJRDNEPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.05, ALogP 5.42, HBA 3, HBD 1, PSA 100.48, QED 0.28
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BQVQDNFQERKJCJ-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 481.8
Compound (SMILES): O=C(Cc1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC(O)C1
InChIKey: XMOYYCWQRAWENX-VGOFRKELSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 488.99, ALogP 3.34, HBA 6, HBD 1, PSA 78.79, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: GGRQLTLCDNNEKO-RBKBAHBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1729.03
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4ccc(F)c(F)c4)cc3)cc2n1
InChIKey: DHDCAIXEYUWCSC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.45, ALogP 4.97, HBA 4, HBD 3, PSA 75.86, QED 0.42
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: GKIUHMMLGAMMOO-OITFXXTJSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 540.97, ALogP 5.26, HBA 7, HBD 1, PSA 87.49, QED 0.51
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@H](OC)C3COC3)c(Cl)c2C1=O
InChIKey: RXCVUHMIWHRLDF-HXUWFJFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.35, ALogP 3.53, HBA 5, HBD 1, PSA 80.86, QED 0.7