lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC[C@@H](OC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)nc3)c2)C1.O=CO.O=CO
InChIKey: PSIUQFLBTKNGLM-LBLCOUCYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 735.84, ALogP 3.52, HBA 11, HBD 6, PSA 186.34, QED 0.07
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3cncnc32)C1
InChIKey: VWZSJHNTBZGTSA-HXUWFJFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 493.57, ALogP 4.83, HBA 8, HBD 0, PSA 90.96, QED 0.33
Compound (SMILES): Cc1cccc(-c2nc(NC(=O)[C@H](N)Cc3ccccc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: ZMPCOKJFHOETEL-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 455.55, ALogP 3.73, HBA 8, HBD 2, PSA 111.09, QED 0.4
Compound (SMILES): CCc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YMZBKYWRAGQUMF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.59, ALogP 5.37, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: JYGANUXFIOAQPJ-INIZCTEOSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 613.6, ALogP 0.54, HBA 11, HBD 5, PSA 194.77, QED 0.11
Compound (SMILES): COc1ccccc1/C(C)=C(/c1ccccc1)c1ccc(NCCCCCn2cc(C(=O)C(=O)O)c3ccccc32)cc1
InChIKey: IDGLBNZTYFRAKH-JYUHDHNASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 572.71, ALogP 8.18, HBA 5, HBD 2, PSA 80.56, QED 0.06
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3C(C)(C)CC4)n2)cc1-n1cnc(C2CC2)c1
InChIKey: AAGPNUMTWORZED-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: ASK1 Enzymatic Test: In this test, the fluorescence-resonance energy transfer (TR-FRET) method was used to determine the inhibition effect of the test compounds on ASK1 kinase activity, and the half maximal inhibitory concentration IC50 of the compounds on ASK1 kinase activity was obtained.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.54, ALogP 4.78, HBA 7, HBD 1, PSA 90.52, QED 0.45
Compound (SMILES): COc1ccc(C2(SCCNCc3cc(N(C)C)ccn3)c3ccccc3CCc3ccccc32)cc1
InChIKey: XFFNRVWPJWMBQD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 509.72, ALogP 6.07, HBA 5, HBD 1, PSA 37.39, QED 0.28
Compound (SMILES): Cc1c[nH]c(=O)n(CC(=O)N=C(N)N)c1=O
InChIKey: YHSQFZAJAVLZKO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 225.21, ALogP -2.35, HBA 4, HBD 3, PSA 136.33, QED 0.38
Compound (SMILES): C[C@H](NC(=O)[C@@H](c1cccnc1)N(C(=O)CC#N)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: SQGCCBUMOFAKRU-PZGXJGMVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 474.56, ALogP 5.61, HBA 4, HBD 1, PSA 86.09, QED 0.36
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3c(F)cccc3Cl)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: WMNVDBRPFWXVEU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 825.32, ALogP 9.02, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): COc1cc2ncc3[nH]c(=O)n(Cc4ccc(P(=O)(O)O)cc4)c3c2cc1OC
InChIKey: FJVTZYAKNAGGSM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human ENPP1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.34, ALogP 1.75, HBA 6, HBD 3, PSA 126.67, QED 0.42
Compound (SMILES): Cn1cnnc1-c1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: GIECWEKXJJOEII-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.41, ALogP 2.71, HBA 9, HBD 2, PSA 108.75, QED 0.56
Compound (SMILES): Cc1cc(CN2CCOCC2)cc(C)c1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: MZLIUXKMCHXQNU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.52, ALogP 3.53, HBA 6, HBD 1, PSA 68.62, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2cc(C(F)(F)F)nn12
InChIKey: RZWRYJGWIKJADZ-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 194400 nM (pChEMBL 3.7100000381469727)
Descriptors: MW 324.22, ALogP 2.62, HBA 5, HBD 1, PSA 93.3, QED 0.58
Compound (SMILES): CCCC1=NOC2(CCC(=O)NC2=O)C1
InChIKey: OAZWNLVYHKDPJX-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 210.23, ALogP 0.74, HBA 4, HBD 1, PSA 67.76, QED 0.68
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1cnc(N)c(c1)OC/C=C\CN2
InChIKey: GBBCLTDGXQECOO-ARJAWSKDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 355.4, ALogP 1.7, HBA 8, HBD 4, PSA 127.08, QED 0.6
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2n1
InChIKey: DLTFWMDUGAOHIZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-his tagged human ENPP1 using 2',3'-cGAMP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AMP-Glo assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 325.32, ALogP 2.48, HBA 6, HBD 2, PSA 93.57, QED 0.55
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3sc(C4CCCCC4)nc23)cc1Cl
InChIKey: AAYPUNZSIOCXBW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.39, ALogP 7.94, HBA 4, HBD 1, PSA 37.81, QED 0.36
Compound (SMILES): O=C(c1ccnc2ccc(Br)cc12)N1CCC[C@@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: NKPATLNUVUHCQT-LLVKDONJSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 9570 nM (pChEMBL 5.019999980926514)
Descriptors: MW 466.28, ALogP 3.04, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)Oc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: PLLBBBICXMICNE-YDPTYEFTSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of N-terminal 6His-tagged human recombinant TMPRSS2 (106 to 492 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 754.91, ALogP 3.34, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): N#CC(C#N)=C1C=C(/C=C/c2ccc(O)c(NC(=O)CCCCCCC(=O)NO)c2)Oc2ccccc21
InChIKey: GTMBOAXJBMIRQI-ACCUITESSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated with compound for 30 mins followed by substrate addition measured after 15 mins by fluorescence based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 498.54, ALogP 4.97, HBA 7, HBD 4, PSA 155.47, QED 0.12
Compound (SMILES): CCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1
InChIKey: LCKNTFSIFKPADB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 298.34, ALogP 2.47, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): CNC(=O)c1cc(C)cc([N+](=O)[O-])c1N1CC[C@]2(CCN(C(=O)c3cncc4cc(O)ccc34)C2)C1
InChIKey: OHUNOLAAHQCJSR-SANMLTNESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant 3CLpro using fluorogenic substrate (Dabcyl-KTSAVLQ]SGFRK M-E
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.53, ALogP 3.26, HBA 7, HBD 2, PSA 128.91, QED 0.43
Compound (SMILES): COc1cc(C(C)NC(=O)Cc2c(C)nc(C)[nH]c2=O)cc(OC)c1OC
InChIKey: FNHHPTIFDHMLHT-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) incubated for 30 mins by calcium mobilization assay
Measurement: IC50 = 8.31 nM (pChEMBL 8.079999923706055)
Descriptors: MW 375.43, ALogP 1.83, HBA 6, HBD 2, PSA 102.54, QED 0.77
Compound (SMILES): C[C@H](c1cccc(-c2ccc(CN3CCCC3)s2)c1)N(C)Cc1c[nH]c2ccccc12
InChIKey: KIPBLQRQOISTJI-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 429.63, ALogP 6.69, HBA 3, HBD 1, PSA 22.27, QED 0.35
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3Cl)cs2)cc1
InChIKey: RERUUVOGBNTOIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 54.86 nM (pChEMBL 7.260000228881836)
Descriptors: MW 454.94, ALogP 4.27, HBA 8, HBD 2, PSA 93.96, QED 0.43
Compound (SMILES): O=c1c2sc(=S)n(-c3cccc(Cl)c3)c2nc(CBr)n1-c1ccccc1F
InChIKey: HKBOIMCALKJRDN-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 482.79, ALogP 5.65, HBA 6, HBD 0, PSA 39.82, QED 0.28
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)c1nc2ccc(O)cc2s1
InChIKey: ZSCALPIAXGAPTH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 329.34, ALogP 2.84, HBA 6, HBD 2, PSA 105.36, QED 0.57
Compound (SMILES): CCCCCCN/C=C1\N=C(c2cc3ccccc3[nH]2)C=C1OC
InChIKey: SFRUPLWNYHKHOP-RGEXLXHISA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 323.44, ALogP 4.51, HBA 3, HBD 2, PSA 49.41, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C
InChIKey: GFWHRLQGHJXDSC-YEZWIMEDSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as calcium mobilization incubated for 30 mins and measured for 15 mins by fluorometry method
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 3041.43
Compound (SMILES): Oc1cc(O)c2c(c1)CC(c1ccccc1)NC2
InChIKey: DUAYGBMUYVAPDB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.29, ALogP 2.48, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): Cc1cc(-c2ncc(Cl)n2Cc2ccccc2)cn(C)c1=O
InChIKey: WIXMKJKPNYWWAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.79, ALogP 3.26, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3cccs3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: VBXKKOLNJBPXHL-CBLJQSSYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 429.57, ALogP 3.11, HBA 9, HBD 3, PSA 96.09, QED 0.42
Compound (SMILES): CC(C)c1oncc1C(=O)N1C[C@H](NC(=O)c2c[nH]nn2)C[C@H]1C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O
InChIKey: WKJXCVSDKZAOAI-UBUDTRSQSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 879.91, ALogP 3.63, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): O=C(c1ccc(Cn2cc(CO)c3ccccc32)cc1)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIKey: BNWYKSMEXTYPRD-UHFFFAOYSA-N
Target: Insulin-like growth factor 2 mRNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZI8
Assay: Binding affinity to recombinant full-length human IGF2BP1 by MST assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.54, ALogP 3.87, HBA 6, HBD 1, PSA 67.17, QED 0.48
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc4[nH]cc(C)c4c3)c3c(N)ncnc32)CC1
InChIKey: HCGVOSYLBCMBNI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 417.52, ALogP 3.51, HBA 6, HBD 2, PSA 105.72, QED 0.53
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1nc(NC(=O)C2CC2)c2ncn(C)c2n1
InChIKey: GJKBBBXYMKONOK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 393.43, ALogP 3.05, HBA 7, HBD 1, PSA 99.73, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: FAOHPZQSKWYCLB-BWVMMWDHSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1811.11
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1CCCCC1
InChIKey: IOFFQIRWVFXSSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 462.55, ALogP 3.11, HBA 6, HBD 1, PSA 109.85, QED 0.7
Compound (SMILES): C=CC(=O)N1CC[C@@H]2[C@H]1C[C@]2(C)Oc1nc(-c2cnn(C)c2)cn2nccc12
InChIKey: RZOINIBREFUBMF-ZTQAJYAQSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human full-length wild type BTK (M1 to S659 residues) expressed in mammalian expression system
Measurement: Kd = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 378.44, ALogP 2.07, HBA 7, HBD 0, PSA 77.55, QED 0.65
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N[C@H]3CC[C@H](C(=O)N4CCOCC4)CC3)c(n1)N2
InChIKey: VWGTYKAKKBJJQT-OTBKEPOOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 517.59, ALogP 2.6, HBA 9, HBD 3, PSA 141.5, QED 0.52
Compound (SMILES): CCn1cc2c(n1)c(=O)n(-c1ccc(F)cc1)c1cc(Cl)ccc21
InChIKey: QVXRUBJQTUZKND-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 341.77, ALogP 4.15, HBA 4, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: JGIQFFSVUHYQDW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Toscana virus
UniProt: P37800
Assay: Inhibition of N-terminal His-tagged TOSV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 357.71, ALogP 3.93, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): NCC1CCC2(CCCCC2)CC1
InChIKey: WJWJUXLLYMXVCZ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus A/Udorn/72 matrix protein 2 expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 181.32, ALogP 3.09, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): COC[C@H]1N[C@@H](c2ccc(NC(=O)c3ccc(CNS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)cc2)[C@H](OC)[C@@H]1OC
InChIKey: BEURYPGGDXLUKK-ATIZSFMBSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 595.76, ALogP 4.4, HBA 7, HBD 3, PSA 114.99, QED 0.3
Compound (SMILES): CCNC(=O)c1cn(Cc2ccccc2)c(-c2cc(C)c(=O)n(C)c2)n1
InChIKey: PEWJVIUBJRLVGF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.42, ALogP 2.36, HBA 5, HBD 1, PSA 68.92, QED 0.77
Compound (SMILES): Cc1cccc2c(=O)n(-c3ccccc3)sc12
InChIKey: QHDCFARUZPDCIY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified HRV-3C expressed in Escherichia coli using Mca-AVLQSGFR-K(Dnp)K peptide substrate assessed as fluorescent intensity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(c2ccccn2)CC1
InChIKey: NLNKZENOVVABRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 459.64, ALogP 4.49, HBA 5, HBD 1, PSA 53.4, QED 0.48
Compound (SMILES): Cc1cccc(-c2[nH]c(CNC(=S)[C@@H](N)Cc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: QKMCPKRZJRABJT-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 468.59, ALogP 3.48, HBA 7, HBD 3, PSA 109.81, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)c1cn(CC(=O)NC(C)CO)c2cc(C(F)(F)F)ccc2c1=O
InChIKey: SVFBLIKLMOBPFI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.44, ALogP 3.08, HBA 5, HBD 3, PSA 100.43, QED 0.53
Compound (SMILES): CCCCCCCCCCCCc1cc(O)cc(=O)[nH]1
InChIKey: SFNYCWVHIVEHBM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 279.42, ALogP 4.54, HBA 2, HBD 2, PSA 53.09, QED 0.58
Compound (SMILES): C#CCN1C(=O)[C@@H](C)N(CC#C)c2nc(Nc3ccc4c(O)n[nH]c4c3)ncc21
InChIKey: GDTXGHSGLKEJJP-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 387.4, ALogP 1.61, HBA 7, HBD 3, PSA 110.27, QED 0.58
Compound (SMILES): CC(C)COC(=O)ONC(=O)CCc1ccccc1
InChIKey: SOBZUBFLEZCGDY-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 265.31, ALogP 2.46, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(c4ccc(-c5c[nH]c(=O)[nH]c5=O)nn4)CC3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: ICTXGCCBVKEWBF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 895.42, ALogP 6.65, HBA 12, HBD 2, PSA 179, QED 0.13
Compound (SMILES): C[C@H](c1ccccc1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: LDMRRDQJHNYJGN-LLVKDONJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 311.41, ALogP 2.71, HBA 5, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C/CCN2
InChIKey: RVMVPBZDKHOVRJ-HWKANZROSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 368.44, ALogP 2.69, HBA 7, HBD 4, PSA 114.19, QED 0.48
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)c3c2nnn3C)cc1
InChIKey: ACHFLGJNEURKJU-NHCUHLMSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 522.56, ALogP 4.59, HBA 8, HBD 0, PSA 95.26, QED 0.3
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)CCNC(=N)N)CN2C1=O
InChIKey: KLOVFBFHFHKKJQ-LAPVVZJTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 1219.42
Compound (SMILES): CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIKey: DPJOJCHWMWBSKQ-QAPZTRRTSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 558.68, ALogP 2.58, HBA 7, HBD 3, PSA 143.44, QED 0.37
Compound (SMILES): COc1cnc2c(-c3nc4ccc5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: DIAUOBBDSSHRHF-MRXNPFEDSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 514.57, ALogP 4.87, HBA 10, HBD 1, PSA 121.24, QED 0.35
Compound (SMILES): CN(CCCO[C@H]1C[C@H](Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(F)F)cc3n2)CC1
InChIKey: PBFNLOLLNOCFFN-VOSGNALJSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 864.87, ALogP 6.75, HBA 11, HBD 3, PSA 167.86, QED 0.07
Compound (SMILES): COc1cccc(-c2ccc3nccc(C(=O)N4CCC[C@H]4CNS(=O)(=O)C(F)(F)F)c3c2)c1
InChIKey: SEVVCLAIWBNDJH-KRWDZBQOSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 493.51, ALogP 3.95, HBA 5, HBD 1, PSA 88.6, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)NCc2ccccc2)C(=O)O)cc1
InChIKey: YJZSRDUHGUXYJX-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using chromogenic substrate incubated for 1 hr by microplate photometer analysis
Measurement: IC50 = 266.74 nM (pChEMBL 6.570000171661377)
Descriptors: MW 390.46, ALogP 1.82, HBA 4, HBD 3, PSA 112.57, QED 0.6
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCN4CCC(O)CC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: WZDMIJBITADGRU-MGBGTMOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 737.64, ALogP 5.73, HBA 11, HBD 4, PSA 159.64, QED 0.1
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)NCC(C)(C)O)cc1
InChIKey: AXPQXPCTMBYOAQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 445.57, ALogP 4.06, HBA 6, HBD 3, PSA 106.06, QED 0.38
Compound (SMILES): O=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccc(O)c(O)c1
InChIKey: NGGKYACIGQYRDW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of N-terminal 6-his-tagged HIV-1 reverse transcriptase RNase H (427 to 560 residues) transfected in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 425.45, ALogP 4, HBA 7, HBD 4, PSA 112.3, QED 0.37
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4cccc(O)c4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: IUDLPZTURGVXEA-WGQQHEPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.45, ALogP 1.6, HBA 13, HBD 2, PSA 163.99, QED 0.37
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)cc1
InChIKey: RBIGFZYXNVPASM-BOPFTXTBSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 22930 nM (pChEMBL 4.639999866485596)
Descriptors: MW 410.43, ALogP 4.32, HBA 4, HBD 3, PSA 96.11, QED 0.44
Compound (SMILES): CCCCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIKey: IWAUDGVQDHTURG-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 2.37, HBA 7, HBD 2, PSA 89.64, QED 0.5
Compound (SMILES): CN1CCC(COC(=O)[C@@](O)(c2ccccc2)c2cccc(-c3ccc(CNC(=O)c4ccc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)cc4)s3)c2)CC1
InChIKey: XNSANJJVAXXKMK-GFAMCXLVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic M3 receptor assessed as inhibition constant incubated for 2 hrs by Microbeta scintillation counter
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 786.95, ALogP 5.84, HBA 10, HBD 6, PSA 164.22, QED 0.07
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)c4c5n(n(-c6ccccc6)c4=O)CCCC5)cc3)c2cc1OC
InChIKey: GBKNGHXCIUSNBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 537.58, ALogP 4.98, HBA 9, HBD 1, PSA 109.5, QED 0.31
Compound (SMILES): Cc1cc(-n2cc(CN3CC(O)CC(c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIKey: PVPSHZWBTOEBJC-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.51, ALogP 2.78, HBA 8, HBD 1, PSA 104.27, QED 0.62
Compound (SMILES): CCn1nc(C)c(-c2cncc(-c3ccnc4nc[nH]c34)c2)c1C
InChIKey: GRCQGLNJKRFDEW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 318.38, ALogP 3.52, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@@H](C)CCC[C@@H](C)[C@H]2CC[C@H]3C4=CC[C@H]5CC(=O)CC[C@]5(C)C4CC[C@]23C)cc1
InChIKey: SECSNCHVWLYDJF-RXVMICOLSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Agonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 567.84, ALogP 7.39, HBA 4, HBD 1, PSA 80.31, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cc(O)ccc1/C=C/c1cc(O)cc(O)c1
InChIKey: BFVVSNRBZPGREJ-JMFBPXTISA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 373.41, ALogP 4.63, HBA 4, HBD 4, PSA 89.79, QED 0.39
Compound (SMILES): Cn1cc(Cl)c2cccc(NS(=O)(=O)N3Cc4ccc(CN)cc4C3)c21
InChIKey: SYYJMVYSNRQKME-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 390.9, ALogP 2.96, HBA 4, HBD 2, PSA 80.36, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(Cl)c1CSc1nnc(-c2cnccn2)o1
InChIKey: CFUNYUCUSGNBPX-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.76, ALogP 4.49, HBA 6, HBD 0, PSA 64.7, QED 0.63
Compound (SMILES): COC(=O)C1CCN(Cc2cc(C)c(-c3ncn(C)c3-c3ccc4c(c3)OCC(=O)N4)c(C)c2)CC1
InChIKey: CAXXUAPKMOVWIN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.59, ALogP 4.09, HBA 7, HBD 1, PSA 85.69, QED 0.54
Compound (SMILES): Cc1cc(-c2scnc2C)c(C)cc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: GHPGTOYKAZPYSV-SFLYRZDNSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 551.71, ALogP 3.15, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): COCC(O)Cn1c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: XQJASGRVTTXTRJ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 326.4, ALogP 2.64, HBA 5, HBD 1, PSA 56.51, QED 0.73
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: GLAPOVNKDGONRS-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 417.81, ALogP 0.38, HBA 6, HBD 4, PSA 146.18, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4cccc(C#N)c4)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: XEIHJOSHULIPLE-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 506.57, ALogP 5.72, HBA 6, HBD 1, PSA 88.01, QED 0.31
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3csc(O)n3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc(Cl)c(Cl)c1
InChIKey: MNYFYJPPTJLAMF-DRRXZNNHSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 505.41, ALogP 2.84, HBA 11, HBD 3, PSA 122.75, QED 0.46
Compound (SMILES): CC(=O)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: HMVWWOIJMGSMLE-VIFPVBQESA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.14, ALogP 1.31, HBA 3, HBD 3, PSA 95.5, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ccc3c(Cl)ncnc32)ccc1F
InChIKey: XAGAJLBPFOEQPM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 330.75, ALogP 3.4, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): O=C(NCc1cn(CC(=O)N2CCOCC2)c2ccc(F)cc12)Nc1ccc(F)cc1F
InChIKey: IZGJBYFGTKCESG-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 446.43, ALogP 3.24, HBA 4, HBD 2, PSA 75.6, QED 0.63
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(C(=O)c3ccccn3)CC2)c2ccccc21
InChIKey: IPEMREFLFHHYHK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 45.06 nM (pChEMBL 7.349999904632568)
Descriptors: MW 365.43, ALogP 2.53, HBA 5, HBD 0, PSA 62.74, QED 0.76
Compound (SMILES): Oc1cccc(N2[C@@H]3CC[C@H]2CNC3)c1
InChIKey: BLVGIBFPGIOHOU-PHIMTYICSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP level preincubated for 15 mins followed by agonist addition and measured after 30 mins by HitHunter cAMP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.33, HBA 3, HBD 2, PSA 35.5, QED 0.72
Compound (SMILES): O=C1Nc2cccc(F)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: XXPNPBDEIXOYRC-POHAHGRESA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 279.27, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): CC(C)CCOc1cc(O)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1
InChIKey: URMMIFIBZDAXOX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 388.37, ALogP 3.41, HBA 8, HBD 5, PSA 140.59, QED 0.42
Compound (SMILES): O=C(N[C@H]1CCC[C@H]1Nc1c(C(=O)N2CCOCC2)cc(C2CC2)cc1[N+](=O)[O-])c1cc(=O)[nH]c2c(F)cccc12
InChIKey: HEHCNORHHNEKDE-PKTZIBPZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 563.59, ALogP 3.69, HBA 7, HBD 3, PSA 146.67, QED 0.29
Compound (SMILES): C=CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@H]1C
InChIKey: LTGLPBMNZJRGFA-SECBINFHSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 361.35, ALogP 2.56, HBA 6, HBD 2, PSA 81.59, QED 0.64
Compound (SMILES): O=C(NCc1cccs1)c1nc2ccc(O)cc2s1
InChIKey: PLOOEFHPKVSAOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 290.37, ALogP 2.99, HBA 5, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2cccc(Oc3ccccc3)c2)NC(=O)N1
InChIKey: RRIQTFUYTZJKQQ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 2939 nM (pChEMBL 5.53000020980835)
Descriptors: MW 420.51, ALogP 5.23, HBA 4, HBD 2, PSA 76.66, QED 0.63
Compound (SMILES): Nc1nn(C(=O)C23CC4CC(CC(C4)C2)C3)c(N)c1/N=N/c1ccccc1
InChIKey: WXGBWZHQBYGIKT-WCWDXBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II
Measurement: Ki = 85.75 nM (pChEMBL 7.070000171661377)
Descriptors: MW 364.45, ALogP 4.32, HBA 7, HBD 2, PSA 111.65, QED 0.79
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)c4c5n(n(-c6cccc(F)c6)c4=O)CCCC5)cc3F)c2cc1OC
InChIKey: FOCGSUCATFWSGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 573.56, ALogP 5.26, HBA 9, HBD 1, PSA 109.5, QED 0.28
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: QGOXLUXYLLZODC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 493.39, ALogP 3.46, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(-c5ccccc5)c4)CC3)c12
InChIKey: NIASVIHRSPCQKW-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.49, ALogP 5.25, HBA 3, HBD 2, PSA 73.91, QED 0.49