lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1SC(c2ccco2)=N[C@H]1CO
InChIKey: FLXRMDBEHARLHW-BQBZGAKWSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from human 5-HT1E receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 197.26, ALogP 1.52, HBA 4, HBD 1, PSA 45.73, QED 0.78
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: ZRPZPNYZFSJUPA-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30519
Assay: Covalent binding affinity to HMOX2 at Cys282 residue in human NCI-H358 cells assessed as reduction of log2 H/L ratio for tryptic peptide GALEGSSCPFR incubated for 4 hrs followed by cell lysis and subsequently labelled with light thiol probe N-((S)-18-iodo-11-isopropyl-10,13,17-trioxo-3,6-dioxa-9,12,16-triazaoctadecyl)-6-((4R,5S)-5-methyl-2-oxoimidazolidin-4-yl)hexanamide and heavy thiol probe 4 for 1 hr under dark conditions followed by tryptic digestion for overnight and measured by discovery ABPP based nano LC-MS/MS analysis
Measurement: IC50 = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 430.84, ALogP 3.77, HBA 5, HBD 1, PSA 69.56, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3CC(=O)O)cc2)cc1
InChIKey: SBPHMLJEBLNVAI-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP-12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.44, ALogP 5.14, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Oc1cc(Cl)ccc1NC(=S)Nc1ccc2[nH]ccc2c1
InChIKey: SFSZUMBFIBZUDZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human membrane bound MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.8, ALogP 4.34, HBA 2, HBD 4, PSA 60.08, QED 0.42
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: JFJONEHAHATTFQ-OAHLLOKOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): Cl.O=C(NCCN1CCN(c2cccc3ccccc23)CC1)c1ccccn1
InChIKey: MCCUFODSHVSQEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 360.46, ALogP 2.79, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cncc(-c3ccncc3)c2)c1
InChIKey: LKFCVRWEERLVQB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Enzyme Kinetic Assay: To determine the inhibition selectivity for inhibitor candidates, human TNAP, PLAP or IAP were added to microtiter plates followed by addition of the substrate pNPP (0.5 mM) and activity was measured in 1 M DEA-HCl buffer, pH 9.8 or in 1 M Tris-HCl buffer, pH 7.5, containing 1 mM MgCl2 and 20 μM ZnCl2, in the presence of potential inhibitors (0-30 μM). TNAP, PLAP and IAP activities were adjusted to an approximate λA405 nm, equivalent to 1, measured after 30 min. Residual AP activity in the presence of inhibitors was expressed as percentage of the control activity. To investigate the mechanism of inhibition, double reciprocal plots of enzyme activity (expressed as mA405 nm min−1) vs. substrate concentration were constructed, in the presence of various concentrations of added inhibitors (0-30 μM). The y-axis intercepts of the 1/v vs. 1/[S] plots, were then plotted vs. [I] to graphically extract Ki values as the x-intercept in this plot. The numerical values from y- and x-intercepts were derived via linear regression analysis, using software Prism 3.02 (GraphPad Software, CA). These analyses were performed, using pNPP as a substrate in 1 M DEA-HCl buffer, pH 9.8, as well as in 1 M Tris-HCl buffer, pH 7.5, to determine Ki at optimal and physiological pH respectively. Inhibitors were further tested and sorted based on their kinetic properties at pH 7.4 using PPi, the relevant natural substrate of TNAP. In this part of the study, pyrophosphate sodium salt (99% ACS reagent, Sigma-Aldrich, St Louis, Mo.) was used as a substrate. Amounts of released phosphate were measured using the Biomol Green Reagent (Biomol Research Laboratories, Inc., Plymouth Meeting, Pa.). Finally, to document the potency of selected inhibitors in physiological media, TNAP inhibition by compounds of Formula I-IV (0-30 μM) was studied at pH 7.4, during catalysis of 0.1 mM pNPP, in the presence of increasing concentrations of Na2HPO4 (0-10 mM) and pyrophosphate (0-40 mM).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 371.42, ALogP 2.96, HBA 6, HBD 1, PSA 90.41, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]ccc3c2)cnc1Cl)c1ccccc1
InChIKey: CXQCIWGEISYBCY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 384.85, ALogP 4.08, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): O=C(Cc1ccc(OCC(F)(F)F)nc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: JQAPPDSVWXLUJA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.35, ALogP 3.73, HBA 5, HBD 1, PSA 69.04, QED 0.59
Compound (SMILES): CC(O)(C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1)CC1CCCCC1
InChIKey: ZJPPBOPPXGYNJO-PCEFODJASA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 454.61, ALogP 4.42, HBA 7, HBD 2, PSA 99.96, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)c1
InChIKey: GVANVBQPWRGWKR-YPKPFQOOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 479.34, ALogP 2.31, HBA 6, HBD 3, PSA 130.72, QED 0.57
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CC[C@@H](NS(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: GDCHJMMCVLIZFC-GASCZTMLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 552.61, ALogP 2.27, HBA 11, HBD 2, PSA 136.39, QED 0.43
Compound (SMILES): CC(C)CCN1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)SCF)C1
InChIKey: CZJZTTKHGBWDAL-OOXXBYQCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged mineralocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 525.68, ALogP 5.07, HBA 5, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): O=C(NO)c1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc2)c1
InChIKey: FGBXLDOFGLKHKZ-QFIPXVFZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.53, ALogP 2.82, HBA 5, HBD 5, PSA 140.39, QED 0.2
Compound (SMILES): O=C(CCN1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1)NO
InChIKey: HVLIOORSMFURQZ-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to 489 residues)/human NCOR2 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 364.37, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)[C@H]2CCN(S(C)(=O)=O)C2)n1
InChIKey: ARPYBCKNJAEFBL-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])Nc2ccccc2Cl)cc1
InChIKey: IGUMMNSKDYOIFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human 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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.74
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: POWJLFMCKZCSEG-DLKTZTDGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB using (4S)-4, 5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by MAO-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1349.56
Compound (SMILES): COc1cc2c(cc1-c1cnc3ccc(-c4ccnc5[nH]ccc45)nn13)CNC2
InChIKey: RFGUEGZAUZFMNC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length N-terminal GST-fused human PKC-epsilon expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 382.43, ALogP 3.55, HBA 6, HBD 2, PSA 80.13, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)N[C@@H](Cc4ccccc4)C(=O)Nc4ccccc4OC)c(C(C)C)cc3CC[C@@H]12
InChIKey: JIJVWCYWVTUNJB-BYCKWRNWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 885.14, ALogP 8.73, HBA 7, HBD 4, PSA 151.93, QED 0.08
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCC4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)[nH]c2c1=O
InChIKey: VYDNOKLVKMWEMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 631.49
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCN(S(C)(=O)=O)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: ZLOZUJAXLMKVNG-VABKMULXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Feline coronavirus (strain FIPV WSU-79/1146) (FCoV)
UniProt: Q98VG9
Assay: Inhibition of Feline infectious peritonitis virus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 564.71, ALogP 1.37, HBA 7, HBD 3, PSA 150.98, QED 0.32
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(CC3OCCO3)c2n1
InChIKey: GFFVAKKFWQHFLB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of wild-type human partial length MTOR (L1382 to W2549 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.46, ALogP 0.71, HBA 10, HBD 2, PSA 102.25, QED 0.65
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(OCCCCCCNC(=O)Oc3cccc(-c4ccccc4)c3)cc12
InChIKey: DNZLZYBBBDESQB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH1 in Wistar rat brain homogenates using [3H]anandamide as substrate incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 513.64, ALogP 6.24, HBA 4, HBD 3, PSA 92.45, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3cncc(F)c3)nc2C1
InChIKey: NXVTZWGZZGMQMN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 391.41, ALogP 3.22, HBA 6, HBD 0, PSA 84.04, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccccc1CCNCCOc1cc(F)ccc1Cl
InChIKey: UXCFPMQSYGOBHB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 371.86, ALogP 3.09, HBA 4, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2cnn(C3CCN(S(C)(=O)=O)CC3)c2n1
InChIKey: YDEAMNDVDPSHIE-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 562.6, ALogP 2.54, HBA 11, HBD 0, PSA 120.5, QED 0.35
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3ccc(/C=C/C(=O)NO)cc3)c2)cc1
InChIKey: SLQMIYBDKPSYGO-YIXHJXPBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKKAc peptide as substrate
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 476.51, ALogP 3.64, HBA 7, HBD 2, PSA 114.7, QED 0.18
Compound (SMILES): Cn1cc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc2n1
InChIKey: KRGMJXZAGVADCD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.42, ALogP 3.55, HBA 6, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): O=c1n(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cnn1C1CCCCC1
InChIKey: BIFOHTJWLVLXNQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 10 mins with substrate followed by NADPH addition measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 518.48, ALogP 2.88, HBA 10, HBD 1, PSA 116.54, QED 0.37
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccn1
InChIKey: PHOMZHZOMNGFJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 437.37, ALogP 3.73, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: WNUQVFZYOLIJDY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature after 1 hr by CETSA
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.07, ALogP 3.67, HBA 6, HBD 0, PSA 97.61, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCOc1ccc(S(N)(=O)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: OWXCNNFFXOOPBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8136 nM (pChEMBL 5.090000152587891)
Descriptors: MW 584.09, ALogP 4.47, HBA 7, HBD 2, PSA 129.72, QED 0.25
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCC6)n3)nc2)CC1
InChIKey: MGENEBPUTRSHKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 490.56, ALogP 3.99, HBA 8, HBD 1, PSA 75, QED 0.44
Compound (SMILES): O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O
InChIKey: YTUFHOKUFOQRDF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T790M/C797S triple mutant ( 668 to 1210 amino acids) expressed in baculovirus infected Sf9 insect cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.4, ALogP 3.32, HBA 5, HBD 2, PSA 82.53, QED 0.72
Compound (SMILES): COC(=O)c1ccc(O)c(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: BCYOPZGXQUMCPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.41, ALogP 3.8, HBA 7, HBD 2, PSA 97.23, QED 0.5
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3ccccn3)CC2)c1C
InChIKey: BRLHGEZCPBFTMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 352.48, ALogP 2.64, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ncccc2F)CO1
InChIKey: KMVBXMWOGDYHIS-RVBZMBCESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 281.36, ALogP 1.9, HBA 5, HBD 1, PSA 60.5, QED 0.85
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: BVICGGDMUMHMNG-CGNFZMFTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2250.72
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(N=[N+]=[N-])c2)n1
InChIKey: GHORRHODUODRLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 466.93, ALogP 5.37, HBA 8, HBD 1, PSA 111.51, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3C3CCC(=O)N(O)C3=O)cc2)cc1
InChIKey: OEAKPCGGFWRJFX-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP-12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.5, ALogP 3.82, HBA 6, HBD 1, PSA 100.98, QED 0.47
Compound (SMILES): COCCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIKey: VFMJSWFJWOEIQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 139.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 519.63, ALogP 3.82, HBA 10, HBD 1, PSA 97.12, QED 0.35
Compound (SMILES): O=S(=O)(Oc1cccc(O)c1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: VBZLTQFMNFHTCN-SNAWJCMRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 570.62, ALogP 5.54, HBA 8, HBD 4, PSA 133.52, QED 0.17
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1
InChIKey: FSOJIOKMUXQEMI-HNNXBMFYSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs in presence of folic acid by Cell-Titer Blue assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.46, ALogP 0.84, HBA 7, HBD 6, PSA 204.15, QED 0.23
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3nsc4cc(F)ccc34)CC2)n1
InChIKey: BOUQXDHEZQGZAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 443.55, ALogP 3.17, HBA 7, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccccc3Br)[C@@H]1CC2
InChIKey: FPINEFQCAFQWQM-PEWUYPRLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 681.69, ALogP 7.2, HBA 4, HBD 3, PSA 112.57, QED 0.22
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: KVDGLEHCVWVBQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 mAChR expressed in CHO cells assessed as inhibition of oxotremorine M-stimulated calcium influx preincubated for 10 mins followed by oxotremorine M addition by Fluo-4 NW dye based fluorescence assay
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 546.67, ALogP 5.72, HBA 6, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(OC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: SJCMJHKSHLTRCE-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 539.57, ALogP 1.8, HBA 11, HBD 0, PSA 124.8, QED 0.44
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4ccnc(C)n4)s3)nc3ccccc31)C2
InChIKey: SJYAVQZFEBVYGJ-TULSRQJMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 498.61, ALogP 4.86, HBA 7, HBD 1, PSA 93.01, QED 0.4
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)o4)ccc3OCC)nc12
InChIKey: QUKABWAMCFBWDF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human recombinant C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (95 to 489 residues) expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.48, ALogP 2.98, HBA 8, HBD 3, PSA 135.27, QED 0.28
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4c(C)n[nH]c4C)cc(Cl)cc32)cc(C)c1F
InChIKey: WYYRAJGTUGUYGY-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human NCI-H727 cells expressing KRAS G12V mutant assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 479, ALogP 4.91, HBA 5, HBD 2, PSA 61.77, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccc(Cl)c(Cl)c3)CC1)C2
InChIKey: MOFMPCSTQOOMEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 445.39, ALogP 3.71, HBA 4, HBD 1, PSA 38.82, QED 0.78
Compound (SMILES): CC(C)(O)CNC(=O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIKey: XUCORPNQMQOUMD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 604.57, ALogP 4.08, HBA 6, HBD 3, PSA 106.94, QED 0.41
Compound (SMILES): CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1CC1CCCCC1
InChIKey: OWOKBMMSSDNFQM-ZEQRLZLVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: ERG Channel Binding Assay: Fluorescence polarization assay based on the principle of fluorescence polarization where a red-shifted fluorescent tracer is displaced from the hERG channel by compounds that bind to the channel was used to establish the binding of the compounds to hERG channel. Briefly, the compounds in serial dilutions were incubated with a membrane fraction containing hERG channel protein and a high-affinity red fluorescent hERG channel ligand in black 384-well plate. The reaction was incubated for 4 h at room temperature followed by the measurement of the fluorescence polarization using Tecan Spark multimode plate reader at excitation wavelength of 535 nm and emission wavelength 590 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 486.11, ALogP 4.21, HBA 6, HBD 2, PSA 77.31, QED 0.64
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(F)c(Cl)c3)[C@@H]1CC2
InChIKey: PYHNCUCMGXKDGK-BEFHDJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 929.96, ALogP 10.3, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): O=C1c2cccn2-c2ccccc2SC1c1cccc2ccccc12
InChIKey: GSHOISGQYADNHU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.44, ALogP 5.66, HBA 3, HBD 0, PSA 22, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: NVPVXDOFGLHSMB-RZDGSAQYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1806.01
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(OC)c(O)c2)cc1
InChIKey: FBMQROMIUKCEIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 404.51, ALogP 4.6, HBA 4, HBD 2, PSA 61.8, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1
InChIKey: AFSFDOMLBGCXCS-ZDUSSCGKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.49, ALogP 3.69, HBA 7, HBD 0, PSA 94.39, QED 0.47
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nccs2)CO1
InChIKey: YOPGYXJUSAZXEE-LAEOZQHASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 269.39, ALogP 1.82, HBA 6, HBD 1, PSA 60.5, QED 0.84
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: FLLAHTDBVGSNCQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 523.57, ALogP 2.13, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCCCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: PQGTYTDFCQZYJB-WZVSLAMBSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at Galpha13-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expressed in CHO-K1 cell membranes assessed as Galpha13 activation after 5 mins by BRET assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 841.11, ALogP 2.15, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCN(C)CC4)cc(Cl)cc32)cc(C)c1F
InChIKey: DAFVPHKBLSOUIV-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human NCI-H727 cells expressing KRAS G12V mutant assessed as induction of ERK1/2 T202/Y204 phosphorylation incubated for 30 mins by In-cell Western assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 471.02, ALogP 3.66, HBA 6, HBD 1, PSA 39.57, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ODSFZEXVNOIJHI-ILOBPARPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation measured after 3 mins
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 916.06, ALogP 0.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CCCCC/C=C\[C@@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: PDGRTYPSRMWVBI-ZVXPYYFFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.6, ALogP 5.88, HBA 2, HBD 2, PSA 49.33, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1CC1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: RGBJRGLJNMLYPP-JDQHVGNYSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 819.06, ALogP 0.43, HBA 9, HBD 6, PSA 226.66, QED 0.09
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C3CC3)c2)c1)c1ccccc1
InChIKey: RLSMINBUAZTLNC-GKVSMKOHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of dexamethasone induced transactivation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 492.53, ALogP 4.8, HBA 6, HBD 1, PSA 78.15, QED 0.38
Compound (SMILES): O=C(Cc1ccc(N2CCC(F)(F)C2)nc1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: WRNOOHMVZMXYDO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 433.41, ALogP 3.63, HBA 5, HBD 1, PSA 63.05, QED 0.6
Compound (SMILES): COC(=O)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3n[nH]c(N)n3)CC2)C[C@@H]1C
InChIKey: QMFQFIWQIFUCEU-KXBFYZLASA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Human AMCase Activity Assay: An enzymatic assay with recombinant human AMCase was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-Methylumbelliferyl B-D-N,N′-diacetylchitobioside hydrate was used as a substrate for the enzyme. Upon hydrolysis by AMCase, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of hAMCase recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Buffer (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 462, ALogP 1.8, HBA 8, HBD 2, PSA 103.61, QED 0.63
Compound (SMILES): CN1CCN(c2ccc3nc(-c4c(N)c5ccsc5[nH]c4=O)[nH]c3c2)CC1
InChIKey: WKFZMTSRRQSGEY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by FRET assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 380.48, ALogP 2.47, HBA 6, HBD 3, PSA 94.04, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc(N6CCCCC6)cc5)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIKey: IJZOFYBLSXGWQH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 29240 nM (pChEMBL 4.53000020980835)
Descriptors: MW 700.88, ALogP 7.12, HBA 10, HBD 1, PSA 106.16, QED 0.11
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc3ccccc32)c(SCCc2ccccc2)cc1Cl
InChIKey: JFFJZAFZPSZSOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 486.02, ALogP 4.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)nc2)CC1
InChIKey: BYHCVEJLZXEHHO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 411.9 nM (pChEMBL 6.380000114440918)
Descriptors: MW 488.62, ALogP 4.8, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: GHSCLZBQMFGTOK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 mAChR expressed in CHO cells assessed as inhibition of oxotremorine M-stimulated calcium influx preincubated for 10 mins followed by oxotremorine M addition by Fluo-4 NW dye based fluorescence assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 602.78, ALogP 7.28, HBA 6, HBD 2, PSA 85.25, QED 0.14
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: PPBNWPJVTMPXIZ-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CCCC1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: JHZPLXPNLZAPIG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 287.39, ALogP 3.48, HBA 4, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): Cl.NCc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1
InChIKey: DRGIZFGSEKSFIC-RSAXXLAASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Slow binding inhibition of human recombinant MMP9 catalytic domain using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 substrate
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 335.45, ALogP 2.83, HBA 5, HBD 1, PSA 69.39, QED 0.82
Compound (SMILES): CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](N)C3)C2)c1
InChIKey: HYCHTMCKIYZFGG-RLWNMZDESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli co-expressing CYP-reductase using diethoxyfluorescein as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 556.15, ALogP 5.26, HBA 5, HBD 3, PSA 104.89, QED 0.37
Compound (SMILES): COc1cc(/C=C/c2cccc(OS(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)c2)cc(OC)c1
InChIKey: NOWVZWYRQFKXCL-VOTSOKGWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 598.67, ALogP 6.14, HBA 8, HBD 2, PSA 111.52, QED 0.17
Compound (SMILES): Cc1sc(C(=O)NCc2cccc(OC(F)(F)F)c2)c2c1[C@@H]1[C@H](C2)C1(C)C
InChIKey: CKEKSOUQZDEDNJ-HOCLYGCPSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 395.45, ALogP 5.18, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(O)c(O)c2)cc1
InChIKey: KNINRYGFSSXZLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 376.46, ALogP 3.91, HBA 4, HBD 3, PSA 72.8, QED 0.55
Compound (SMILES): COc1cccc(-c2nc(C)c(COc3ccc(CC(=O)O)cc3)o2)c1
InChIKey: BTEJSQVRGFHBMU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at CMV-fused VDR (unknown origin) expressed in HEK293T cells assessed as reduction in 24-hydroxylase promoter mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 353.37, ALogP 3.86, HBA 5, HBD 1, PSA 81.79, QED 0.69
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-AZUAARDMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1/C(=N\O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: ZKFOPNLIHMQTMV-BCYLSZBQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of C-terminal His-tagged recombinant human CYP3A4 assessed as decrease in metabolism of luciferin isopropyl alcohol preincubated for 3 mins followed by NADPH addition measured after 30 mins
Measurement: IC50 = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 380.53, ALogP 4.92, HBA 4, HBD 2, PSA 65.71, QED 0.54
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccc(F)cc34)c12
InChIKey: MQEPKTZJLQDGFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 441.47, ALogP 5.99, HBA 5, HBD 2, PSA 92.62, QED 0.35
Compound (SMILES): COC(=O)Cc1ccc(OC[C@@H](O)CN2CCN(c3cc(C)ccc3C)CC2)cc1
InChIKey: OANREMIQEOYENB-NRFANRHFSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D-adrenoreceptor in Sprague-Dawley rat thoracic aorta assessed as relaxation of (-)-noradrenaline-induced contractile response
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 412.53, ALogP 2.58, HBA 6, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GSNXOPMMANYPOJ-SAQCNBIFSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of full length FLAG-tagged KDM4A (unknown origin) expressed in human HeLa cells assessed as increase in H3K9me3 levels after 24 hrs by DAPI staining based immunofluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1690.06
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: XMQCUWGALGSJMS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2O[C@@H](C)C(F)(F)F)C3)ccn1
InChIKey: FEFVMUCXYVUBPN-AWEZNQCLSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.41, ALogP 3.93, HBA 6, HBD 0, PSA 84.04, QED 0.61