lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(O)c1)c1c[nH]c2ncc(-c3ccc(O)cc3)cc12
InChIKey: CMLCCTPKLYKIJA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using woodtide as substrate after 10 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.36, ALogP 3.89, HBA 4, HBD 4, PSA 98.24, QED 0.45
Compound (SMILES): COc1nn(-c2ccccn2)c2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3)ccc12
InChIKey: BKBCOLUTTHSRPO-MOPGFXCFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of phosphodiesterase 4D (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.42, ALogP 4.28, HBA 5, HBD 1, PSA 77.24, QED 0.55
Compound (SMILES): CC1=C(CC(=O)NCCOc2ccc3oc(=O)ccc3c2)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
InChIKey: XOKLEXHVYHSJAW-YSMPRRRNSA-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 543.62, ALogP 5.58, HBA 5, HBD 1, PSA 91.6, QED 0.18
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OC)cc1
InChIKey: HUWFWFGYLSDNMK-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 91.59 nM (pChEMBL 7.039999961853027)
Descriptors: MW 521.66, ALogP 3.62, HBA 5, HBD 5, PSA 124.35, QED 0.15
Compound (SMILES): Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cscn2)cc1
InChIKey: VVZZHFMLRHJXTO-RXVVDRJESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at muscarinic M1 receptor (unknown origin) assessed as recruitment of beta-arrestin by Path Hunter assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 409.51, ALogP 2.98, HBA 6, HBD 2, PSA 84.34, QED 0.68
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCCCOCCCCc2ccccc2)C1
InChIKey: QGNVJFHGWZQUHS-AREMUKBSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.67, ALogP 5.33, HBA 5, HBD 1, PSA 48.19, QED 0.31
Compound (SMILES): FC(F)(F)c1nnc2n1[C@H]1CCN(Cc3cc4nc(-c5cccc6[nH]ccc56)nc(N5CCOCC5)c4s3)C[C@@H]1CC2
InChIKey: LDJGDAAJDXCPEX-SBUREZEXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 594.67, ALogP 5.3, HBA 9, HBD 1, PSA 87.99, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc(F)cc4)cc23)c(OC)cc1N(C)CCN(C)C
InChIKey: IOFPXKOUVACVHI-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 502.59, ALogP 5.24, HBA 6, HBD 3, PSA 85.52, QED 0.26
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1
InChIKey: MXAZSKBTKUGBLI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q9CYK2
Assay: Inhibition of mouse glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 468.63, ALogP 3.96, HBA 7, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): COc1ccc(F)c(N2CCC(Oc3ccc(N4CCC[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: OPHAPZIKCGUXLJ-GOSISDBHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.5, ALogP 4.33, HBA 5, HBD 1, PSA 62.24, QED 0.71
Compound (SMILES): COc1ncc(-c2ccc3ncn([C@H]4CCN(C(=O)C5CC5)C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: IXSQTDIQFDKYIS-NRFANRHFSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WYR1
Assay: Inhibition of P110gamma/PIK3R5 (unknown origin) using L-alpha-phosphatidylinositol as substrate after 40 mins by ATP depletion assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 563.61, ALogP 3.59, HBA 8, HBD 1, PSA 123.49, QED 0.36
Compound (SMILES): Oc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1
InChIKey: SOTOGKXMOXJSOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 446.49, ALogP 6.8, HBA 3, HBD 3, PSA 77.59, QED 0.28
Compound (SMILES): CC(C)c1noc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)c(F)c3)CC2)n1
InChIKey: MKJAKFKVPAVBAI-DENIHFKCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 470.59, ALogP 4.43, HBA 6, HBD 0, PSA 71.7, QED 0.54
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1(O)C3)N1CC(O)C1
InChIKey: MNXGDJZVDYAHNU-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 359.44, ALogP 2.23, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): Clc1cc(NC2=NC[C@@]3(CN4CCC3CC4)O2)ncn1
InChIKey: MPKJZAQJACHFNL-ZDUSSCGKSA-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 293.76, ALogP 1.39, HBA 6, HBD 1, PSA 62.64, QED 0.79
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3cccc(Cl)c3)c2s1)NO
InChIKey: MCQYSBXVOTVSFC-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 = 33.84 nM (pChEMBL 7.46999979019165)
Descriptors: MW 447.95, ALogP 4.87, HBA 7, HBD 4, PSA 116.24, QED 0.2
Compound (SMILES): COc1ccc2c(c1)CC[N+](C)(C)C2.[I-]
InChIKey: YWASSVRYTISOMT-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 192.28, ALogP 1.83, HBA 1, HBD 0, PSA 9.23, QED 0.62
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)c2cccc(C)c2)CC[C@]314
InChIKey: DSAXMMMTFWMNAS-LTMDYEENSA-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): CC(=O)Nc1cc(-c2ccc(C)c(S(N)(=O)=O)c2)no1
InChIKey: AWVYVIXIVZZHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.32, ALogP 1.26, HBA 5, HBD 2, PSA 115.29, QED 0.88
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cc(OC)cc(OC)c2)cn1
InChIKey: TWTPRQANGWFYAF-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 440.89, ALogP 4.59, HBA 7, HBD 2, PSA 94.6, QED 0.47
Compound (SMILES): O=C(OC[C@H]1OC(OC(=O)c2cc(O)c(O)c(Br)c2)[C@H](OC(=O)c2cc(O)c(O)c(Br)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(Br)c1)c1cc(O)c(O)c(Br)c1
InChIKey: MUCVUTWNQYOESG-CSNGIGJRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1010.14
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CPZCKVXGPOOWOC-NCZCZPGPSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at integrin alphaVbeta5 (unknown origin) expressed in HT-29 cells assessed as reduction in cell adhesion to vitronectin after 2 hrs by MTT assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1325.36
Compound (SMILES): O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2cccnc2)c1
InChIKey: PSWMJOPGLAUUCC-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.49, ALogP 4.42, HBA 5, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): O=C(O)Cc1ccccc1O[C@H]1CN[C@H](C(=O)O)C1
InChIKey: LPGJYTIZCNSNPB-ZJUUUORDSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK3 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 265.26, ALogP 0.51, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(CC4CCS(=O)(=O)CC4)nc3C2=O)COc2ccccc21
InChIKey: IVVSBEQDCAZLFY-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: TR-FRET (mouse RIPK1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.54, ALogP 1.13, HBA 7, HBD 0, PSA 101.81, QED 0.68
Compound (SMILES): N#Cc1ccc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIKey: PAECAVHKWAMWMA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD5
Assay: Inhibition of human GAT2 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.3, ALogP 4.26, HBA 3, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIKey: JVTAGZMZWCGBKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 360.22, ALogP 3.28, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(C(=O)N(C)C)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: UEGUSCZBRJCYEP-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 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 478.48, ALogP 1.1, HBA 6, HBD 2, PSA 113.5, QED 0.52
Compound (SMILES): C[C@@H]1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
InChIKey: RTGFZUPLFGBDKE-LLVKDONJSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of GST-tagged human PAK4 (295 to 591 residues) expressed in Baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.9, ALogP 3.06, HBA 6, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): CC[C@@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: MJFMMWISMNQZBL-VGSWGCGISA-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 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.51, ALogP 3.96, HBA 4, HBD 2, PSA 82, QED 0.39
Compound (SMILES): CCc1ccc(C(=O)NCC2NCCc3ccccc32)cc1
InChIKey: NWMKHRAVUSQKEV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 294.4, ALogP 2.87, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: FVWAAOMTWGZPCD-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 345.19, ALogP 4.44, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): COc1ccncc1CCCNCc1ccc2ccc(N)nc2c1
InChIKey: IQPCOMIHSUSLGC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 322.41, ALogP 2.94, HBA 5, HBD 2, PSA 73.06, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2[C@H]2CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NC2=O
InChIKey: CFQRWRHLWMZZET-MVXRHJEXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 3928.57
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)SCc1ccccc1
InChIKey: HCTXPMQHLDXHOT-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 622.6, ALogP 6.79, HBA 4, HBD 1, PSA 100.48, QED 0.19
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1cccc(Oc2ccccc2)c1
InChIKey: PSWWIJPJQUAYCG-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.43, ALogP 5.38, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccs3)sc12
InChIKey: HUOVTXKPBCLDHL-JTQLQIEISA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.49, ALogP 3.29, HBA 6, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCCCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: AEOPBRLVLXDVLL-IZLXSDGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 446.68, ALogP 5.18, HBA 4, HBD 2, PSA 40.19, QED 0.52
Compound (SMILES): Nc1nccn2c([C@H]3C[C@@H]4[C@H](C3)[C@H]4C(=O)O)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: PFRYIVNBCKSYRD-SXMBBGKPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2) (SEQ.ID.NO.: 1), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phosphoTyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10)) compound concentrations.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 522.49, ALogP 4.47, HBA 7, HBD 3, PSA 135.5, QED 0.35
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nn(C)c(=O)c2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: HIEJKXMLHXPHRC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to â¿¿10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes.
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 540.96, ALogP 4.86, HBA 8, HBD 1, PSA 116.32, QED 0.33
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIKey: FSGMWEDHXAJYNT-BHGWPJFGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Competitive inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 504.42, ALogP 6.09, HBA 8, HBD 2, PSA 92.41, QED 0.17
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: JLDCFMMLFCEFCP-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 465.98, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)NO)CC(=O)NC2CCCCC2)c1
InChIKey: FMAYUVHWYXXHME-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.55, ALogP 3.26, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: HIAWQXGXORBVKB-SILNSSARSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 377.85, ALogP 2, HBA 4, HBD 1, PSA 92.83, QED 0.88
Compound (SMILES): CCOc1ccc(Nc2nc3cc(C(=O)N(CC)CC)ccc3n2CCN2CCCCC2)cc1
InChIKey: BXDKCSAOAUKDQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.63, ALogP 5.15, HBA 6, HBD 1, PSA 62.63, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c2ccccc2)cc1
InChIKey: UBKCMPKCMMEDIG-NRFANRHFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.48, ALogP 2.53, HBA 5, HBD 3, PSA 120.93, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)OCCCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: GUVJIEJANBGXEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 516.49, ALogP 3.91, HBA 5, HBD 2, PSA 101.73, QED 0.29
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIKey: SZFUWLHTOXSEDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK-293 cell membranes after 30 mins by scintillation counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 461.99, ALogP 4.81, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: ZDVZEEBBIZFFGQ-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK cells assessed as inhibition of forskolin-stimulated cAMP formation after 20 mins by HTRF assay
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.3, ALogP -0.08, HBA 4, HBD 4, PSA 129.72, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)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: YLONTTYHYCKRHF-FKRLEHQTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 1182.4
Compound (SMILES): CCC(C)(C)NCC(O)c1cc(OC(=O)N(C)C)cc(OC(=O)N(C)C)c1.Cl
InChIKey: JOIFZCSCZYFMFD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 381.47, ALogP 2.62, HBA 6, HBD 2, PSA 91.34, QED 0.75
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: YHIGPAIFBVOPKV-DHZHZOJOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 640.57, ALogP 5.6, HBA 8, HBD 1, PSA 103.37, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2c(c1)CCCN2
InChIKey: LLTXIVYBCVSFHB-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 4.63, HBA 5, HBD 3, PSA 88.69, QED 0.55
Compound (SMILES): CNCc1cc(C#N)cc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: KPIIQHAWMJLTET-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human full-length eNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 318.38, ALogP 2.99, HBA 5, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): N#Cc1c(Cl)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1)C1CC1
InChIKey: BOWUSYAEJXVADO-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 468.31, ALogP 3.22, HBA 9, HBD 3, PSA 151.19, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)cc1)NO
InChIKey: LXCLGXFJSUMMJY-ZRDIBKRKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 cells using biotinylated substrate after 1 hr by UV/Vis spectrophotometric analysis
Measurement: IC50 = 68.15 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.5, ALogP 3.14, HBA 5, HBD 4, PSA 124.18, QED 0.17
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1Cc1ccccc1
InChIKey: ORSLKVIRGRVLGJ-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human His6-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 383.42, ALogP 2.18, HBA 9, HBD 1, PSA 113.22, QED 0.51
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1)c(C)cc(=O)n2C
InChIKey: OHKRNOLZIOHQBM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): CC1Cc2ccc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)cc2CN1c1cncnc1
InChIKey: GCCXSOBNEILODC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human His-tagged c-kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.45, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): COc1ccc2c(c1)/C(=N/CCc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: DRNCSPJAWMPTLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 359.41, ALogP 1.33, HBA 5, HBD 2, PSA 110.85, QED 0.84
Compound (SMILES): CC1=C(CO)Oc2cccc3c2c1cn3S(=O)(=O)c1ccccc1
InChIKey: GMSIWIKTSBRYGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from 5-HT7b receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.39, ALogP 2.99, HBA 5, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccccc3F)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: OBLWLENBNRYSCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at recombinant human M3 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 432.5, ALogP 4.21, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)CC[C@]1(C)N
InChIKey: DIFGSGNUHRNWPK-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.49, ALogP 3.42, HBA 5, HBD 3, PSA 98.44, QED 0.65
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCC(N4CCCC4)CC3)cc2N1
InChIKey: KKRQTLZLQIANNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 357.5, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCCCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: PLFAVVBJYCHLRJ-WPOPAZNLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 419.53, ALogP 2.88, HBA 5, HBD 0, PSA 54.37, QED 0.43
Compound (SMILES): Cl.NCc1ccnc(Oc2ccc(C(=O)Nc3ccccc3)cc2)c1
InChIKey: FPKWXZXFSKOCNZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 319.36, ALogP 3.58, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: KYIZIDOGSHFMBO-PPHZAIPVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.54, ALogP 5.85, HBA 4, HBD 1, PSA 62.66, QED 0.51
Compound (SMILES): CC(C)[C@@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: DDAGGHIDQSHQBU-VSGBNLITSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 566.58, ALogP 5.81, HBA 7, HBD 3, PSA 135.5, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: UQDKCJOIUBVSRC-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full length recombinant human N-terminal GST-tagged BMX expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 341.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 651.79, ALogP 5.89, HBA 8, HBD 3, PSA 121.77, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2F)cc1
InChIKey: GLXGGCNHVXMWIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.32, ALogP 3.14, HBA 3, HBD 3, PSA 101.29, QED 0.72
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: KQRDIJJCEPLGDK-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(C(N)=O)n[nH]c2c1
InChIKey: MSKMVINDTCVTEK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 281.31, ALogP 2.6, HBA 3, HBD 3, PSA 92, QED 0.69
Compound (SMILES): N#Cc1c2c(c3nncn3c1NCc1ccco1)CN(Cc1ccccc1)CC2
InChIKey: QBTUKQKTXYTWPD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubated for 20 mins in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by alphascreen competitive binding assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 384.44, ALogP 3.36, HBA 7, HBD 1, PSA 82.39, QED 0.57
Compound (SMILES): Cc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: OZJIFZZSQOBDCV-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at human GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of AP-TGFalpha release after 1 hr
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 587.56, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CCc1nc(ccc1F)C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: RMPNNJSYICOFTF-PRQZJMEUSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using peptide substrate by spectrophotometry
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 657.07, ALogP 4.42, HBA 10, HBD 4, PSA 181.7, QED 0.2
Compound (SMILES): C[C@@H]1CC[C@@H](Nc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: UKZSHHHAVAKCOP-NVXWUHKLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 1742 nM (pChEMBL 5.760000228881836)
Descriptors: MW 387.45, ALogP 2.64, HBA 7, HBD 1, PSA 99.73, QED 0.74
Compound (SMILES): CN1[C@@H]2CC[C@H]1c1c(sc(NC(=O)Nc3ccc(Cl)cc3)c1C(N)=O)C2.Cl
InChIKey: VFXQFPNKKZLQHQ-LYCTWNKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.9, ALogP 3.84, HBA 4, HBD 3, PSA 87.46, QED 0.74
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3c(SSc4cccc5cc(C(=O)NCc6ccc(OC)cc6)cnc45)cccc3c2)cc1
InChIKey: YYXAKFRTGXTCTG-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in beta5 inhibitor MG132 pretreated human HeLa cells expressing UbG76V-GFP assessed as reduction in UbG76V-GFP degradation rate by fluorescence microscopic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 646.79, ALogP 7.46, HBA 8, HBD 2, PSA 102.44, QED 0.14
Compound (SMILES): NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUXQRANDPGSPRS-QOZQEUDZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 362.52, ALogP 2.99, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): O=C(c1ccccc1)N1C[C@H]2OC34CCC1C2C31CCN(CCc2ccccc2)C4Cc2ccc(O)cc21
InChIKey: NTCCUWROZNYZLA-OUQYSMQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 506.65, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2n[n+]([O-])c3ccccc3[n+]2[O-])cc1
InChIKey: LKHXKCULVJOEHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 361.38, ALogP -0.2, HBA 6, HBD 2, PSA 138.96, QED 0.48
Compound (SMILES): COc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
InChIKey: UIVZFFJWNPQWMA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.41, ALogP 3.44, HBA 6, HBD 3, PSA 102.84, QED 0.53
Compound (SMILES): Cc1ncn(-c2ccc(C(=O)N[C@H]3[C@H]4CC[C@H]3N(c3ncc(Cl)c5cnoc35)C4)c(Cl)c2)n1
InChIKey: PQCRELQHENQSGP-RQUSPXKASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Whole-cell voltage clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.35, ALogP 3.82, HBA 8, HBD 1, PSA 101.97, QED 0.47
Compound (SMILES): CC(C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: RDCNYQNKGWIHTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 431.46, ALogP 4.9, HBA 4, HBD 1, PSA 68.54, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(/C=N\O)c3c2)CC1
InChIKey: IBCJUIIXFRJMOE-UQQQWYQISA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.52, ALogP 2.69, HBA 8, HBD 2, PSA 94.7, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])NC(=O)c2ccccc2)cc1
InChIKey: CEDBLLDAMNBHRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 410.36
Compound (SMILES): CN(C)c1cccc(CNCc2ccc3ccc(N)nc3c2)c1
InChIKey: SOVIURHDFSQRNW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 306.41, ALogP 3.17, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc12
InChIKey: NPWWCJQCZNQRMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 377.48, ALogP 4.43, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): CN(CCCCOc1ccc2c(c1)NC(=O)CC2)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: WIJUWJDUUDINBR-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells assessed as reduction in quinpirole-mediated cAMP inhibition preincubated for 15 mins followed by quinpirole addition measured for 1 sec by BRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.51, ALogP 2.93, HBA 5, HBD 2, PSA 79.36, QED 0.58
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)cc12
InChIKey: NEDXWYOBFJNWEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.88, ALogP 4.1, HBA 5, HBD 2, PSA 96.97, QED 0.43