lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1nc(NCCc1c[nH]c3ccccc13)n2Cc1ccc(Cl)cc1
InChIKey: RNYSLJDMYLMEAP-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse 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 491, ALogP 4.14, HBA 7, HBD 2, PSA 89.64, QED 0.34
Compound (SMILES): CC(c1cnn(Cc2ccccc2)c(=O)c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: QCAHZLSFHRMPBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 533.57, ALogP 4.8, HBA 9, HBD 2, PSA 124.74, QED 0.32
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(Cc2ccncc2)CC1
InChIKey: IHAVYMGFHMJAIA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 473.67, ALogP 4.48, HBA 5, HBD 1, PSA 53.4, QED 0.44
Compound (SMILES): O=C(c1ccc(-c2cn3c(-c4cc5ccccc5o4)cnc3cn2)cc1)N1CCOCC1
InChIKey: UNFYWRADYYEYQC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.46, ALogP 4.28, HBA 6, HBD 0, PSA 72.87, QED 0.43
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2cc(C)ccc2Cl)sc2c1N(C)CC2
InChIKey: KMLYMHIAESKQED-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 409.96, ALogP 4.69, HBA 5, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3ccccc3)S2)cc1
InChIKey: DNOTZRLHOVNCJM-GXDHUFHOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6434 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.43, ALogP 2.23, HBA 5, HBD 2, PSA 101.62, QED 0.82
Compound (SMILES): Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)cc1
InChIKey: VXQIPRWKLACSKZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: P54578
Assay: Affinity Biochemical interaction: (Ub-AMC hydrolysis assay, fluorogenic substrate cleavage) EUB0002604a USP14
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 330.86, ALogP 4.42, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CC(=O)N1CCC[C@@H](Cn2cc(Cl)nc2-c2cc(C)c(=O)n(C)c2)C1
InChIKey: IOADUTBZVCGNJV-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.86, ALogP 2.47, HBA 5, HBD 0, PSA 60.13, QED 0.84
Compound (SMILES): Cc1c2c(n(Cc3ccc(C(=O)NO)cc3)c1C)CC(C)(C)CC2=O
InChIKey: OWCADRNHAYPANU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of his-tagged human recombinant HDAC1 using fluor de lys-SIRT1 as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 340.42, ALogP 3.43, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN)cc3)nc3ccccc3c2s1
InChIKey: FHVOZHGYJFJQCI-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 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 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 526.79, ALogP 9.31, HBA 5, HBD 2, PSA 63.83, QED 0.13
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cccs4)n3c2)cc1)N1CCOCC1
InChIKey: QKBPOTWGKPRFEH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant MNK2 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.48, ALogP 4.2, HBA 5, HBD 0, PSA 46.84, QED 0.53
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(Cl)c1
InChIKey: VLICZFLJDCAXEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 372.86, ALogP 4.26, HBA 6, HBD 1, PSA 61.08, QED 0.74
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CC[C@](C)(O)C3)c2)C2(C)CN(C)C2)cc1
InChIKey: WAIHXVBFHGYPGD-DQEYMECFSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.57, ALogP 3.35, HBA 5, HBD 2, PSA 59.83, QED 0.79
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(OC3CCN(C)CC3)nc3c(C(C)C)cnn23)cc1
InChIKey: GVLNOGGRKFWOTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 1264.5 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.58, ALogP 3.68, HBA 8, HBD 2, PSA 96.68, QED 0.54
Compound (SMILES): Cc1cc(-c2nc(C(=O)N(C)C)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: RFBYPCGNADMZJQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 350.42, ALogP 2.31, HBA 5, HBD 0, PSA 60.13, QED 0.73
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: KTCIGSNUPFHZPK-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 772.88, ALogP 8.23, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccsc4)CC3)c12
InChIKey: ORROLMSJZIAVQD-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 339.42, ALogP 3.65, HBA 4, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3cccs3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: GPMMUPOGOQQHSE-PRIMNGNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand CGS21680 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 399.48, ALogP 1.93, HBA 9, HBD 3, PSA 119.31, QED 0.45
Compound (SMILES): Cc1ccc(CN2CCCCC2)cc1-c1noc(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: GCVYFXYBQCKHCH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 417.51, ALogP 4.94, HBA 5, HBD 1, PSA 67.6, QED 0.65
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1c[nH]c2ccc(F)cc12)C(=O)NCc1ccccc1
InChIKey: SLTJFRJEBDWGCV-FQEVSTJZSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 457.94, ALogP 3.31, HBA 3, HBD 5, PSA 109.87, QED 0.14
Compound (SMILES): O=C(Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1)c1ccccn1
InChIKey: SQVFIXUVWIABPG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 423.52, ALogP 4.2, HBA 5, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(N)cc2)n(C)c1=O
InChIKey: RRTJPZASHABNDW-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 443.51, ALogP 2.2, HBA 8, HBD 3, PSA 115.66, QED 0.35
Compound (SMILES): O=C(OC1CCCC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: LIXQWZYCKUAUNY-AZNLDMJXSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A adrenergic receptor overexpressed in rat Chem-1 cells assessed as inhibition of epinephrine induced calcium flux preincubated for 30 mins followed by incubation under dark condition for 15 mins and further incubated with epinephrine for 15 mins by Fluo-8-AM dye based assay
Measurement: IC50 = 2637 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.54, ALogP 3.96, HBA 4, HBD 2, PSA 65.56, QED 0.74
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccs1
InChIKey: XUCYJAWXQXZKKW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 509.56, ALogP 5.94, HBA 6, HBD 2, PSA 88.16, QED 0.34
Compound (SMILES): Cl.Cl.NCC(=O)NCCCCCCn1nnc(-c2ccccn2)n1
InChIKey: WPAQNTJJSPYKOA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 0.37, HBA 7, HBD 2, PSA 111.61, QED 0.65
Compound (SMILES): CC(=O)N1CCC(Oc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)C1
InChIKey: VSPYYDBQSOJOEX-SXGWCWSVSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 388.43, ALogP 3.06, HBA 4, HBD 2, PSA 87.32, QED 0.68
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3Cl)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: SIBSEIPFZLOSHR-PDOICOKGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 347.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 598.13, ALogP 1.65, HBA 7, HBD 5, PSA 170.93, QED 0.23
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: LYUYYIGCZIZIGF-UNBDJWOASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6R6I6
Assay: Agonist activity at rat RXFP1 expressed in CHO-K1 cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 544.66, ALogP 4.7, HBA 5, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): CC(c1cccs1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: BDTKPPVRRBCBEE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]di-o-tolylguanidine from human sigma 2 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.44, ALogP 2.77, HBA 6, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2ccnc(N3CCCC3)c2)C1
InChIKey: PRVLMHZTSODMHT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 421.46, ALogP 3.77, HBA 5, HBD 1, PSA 48.83, QED 0.8
Compound (SMILES): Cc1nn(C)cc1C1CC(=O)N(c2cncc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C)C3)c2)C1
InChIKey: FMWZAWWRNSOWCB-JKDDQTOVSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 487.65, ALogP 3.96, HBA 6, HBD 1, PSA 74.49, QED 0.57
Compound (SMILES): Nc1nn(C(=O)c2ccc(Cl)cc2)c(N)c1C(=S)Nc1ccccc1
InChIKey: VJMXBAAOXIMWAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.85, ALogP 3.18, HBA 6, HBD 3, PSA 98.96, QED 0.61
Compound (SMILES): Clc1ccccc1CN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: MBWYNWFRYBXJBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 4.68, HBA 4, HBD 3, PSA 72.63, QED 0.45
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5cncn5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: CMAZTHQZULDROS-ZCJNRZIHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1125.31
Compound (SMILES): CC(C)n1nnnc1-c1cccc(N2C(=O)c3cc(-n4cnc(C5CC5)c4)ccc3C2(C)C)n1
InChIKey: TXQRFYWDMYPLEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 0.5 to 5 hrs by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 454.54, ALogP 4.27, HBA 8, HBD 0, PSA 94.62, QED 0.45
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(C)cc4)cs3)c(=O)oc12
InChIKey: NWWZQJHHKFBMCI-MFKUBSTISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 419.51, ALogP 5.46, HBA 7, HBD 1, PSA 76.72, QED 0.26
Compound (SMILES): CC(=O)OCCCCn1cccc1C(=O)NCc1ccccc1
InChIKey: JDVCOXZZGSHIQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 2.76, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: NLGUBSSSWONJGR-LARFQZFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1050.32
Compound (SMILES): Cl.O=C(CCc1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MNPXBUYCRCAADV-DCDZALELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]Naloxone from mouse MOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 27.49 nM (pChEMBL 7.559999942779541)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3ccncc3[nH]2)cc1
InChIKey: VCLVJEOEQLBTEN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal 6XHis-tagged full length human recombinant HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 351.41, ALogP 2.14, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): C(#Cc1n[nH]c2ccc(-c3cncc(OCC4CCCN4)c3)cc12)c1ccsc1
InChIKey: SSOMQJQOTLKIIX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 400.51, ALogP 4.22, HBA 5, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): Cn1cc(C(=O)Nc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)cn1
InChIKey: BOFGLQQOUJENIM-AUWJEWJLSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (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 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.4, ALogP 3.04, HBA 5, HBD 3, PSA 104.7, QED 0.47
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)C[C@H](C)N1c1cccc(O)c1
InChIKey: WCSBSVKXTPXOBT-HDICACEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.47, ALogP 3.92, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2CC1
InChIKey: CVWLNWLJBZNMAZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 343.38, ALogP 0.13, HBA 5, HBD 2, PSA 89.95, QED 0.8
Compound (SMILES): O=c1c2nn(CC(F)F)cc2c2ccc(Cl)cc2n1-c1cccnc1
InChIKey: ABGUABLHWFYOOP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in MTAP-knock out human HCT-116 cells assessed as reduction in PRMT5-mediated symmetrical demethylation of arginine (SDMA) measured after 96 hrs
Measurement: IC50 = 794.7 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.75, ALogP 3.65, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): Cn1ccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)n1
InChIKey: CVRIGGWHUIYMCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 447.53, ALogP 2.41, HBA 11, HBD 2, PSA 109.81, QED 0.46
Compound (SMILES): O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1)c1ccccc1)NC1CCCCC1
InChIKey: PEGRGVWESMESQM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 409.49, ALogP 2.83, HBA 4, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1OC
InChIKey: VIPUMHCNKQTWEI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 661.71, ALogP 6.42, HBA 9, HBD 2, PSA 128.57, QED 0.18
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)CC1
InChIKey: JMHMXXRGFVSUJL-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 521.63, ALogP 5.53, HBA 8, HBD 0, PSA 90.96, QED 0.28
Compound (SMILES): CCOCC1(COCC)CCC(c2n[nH]cc2CN(C)CCNC)CC1
InChIKey: SPEGERVLTUWZPA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using SAM and histone (1 to 21 residues) as substrate preincubated for 60 mins followed by substrate addition and measured after 40 mins by Topcount reader based analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 366.55, ALogP 2.78, HBA 5, HBD 2, PSA 62.41, QED 0.6
Compound (SMILES): C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4c(C)cccc4NC(=O)C=C)nc32)cc1
InChIKey: OFJRNMLTWRKNGP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (456 to 765 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 619.68, ALogP 5.94, HBA 8, HBD 3, PSA 138.02, QED 0.18
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: VMYVVCYJUSYWIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 391.52, ALogP 4.21, HBA 3, HBD 2, PSA 57.36, QED 0.63
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCN4CCCCC4)n(C)n3)n2)c1
InChIKey: ZJQVUAXWKIGORE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.56, ALogP 3.45, HBA 7, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): Cl.O=C(CN1CCOCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: WWQNKOKBFQFSRK-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 471.65, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AIAPZNJOJFJSQR-GZXHTMMISA-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 793.95, ALogP 3.23, HBA 9, HBD 8, PSA 233.28, QED 0.04
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccn(C2CC2)c1=O
InChIKey: JJZLDWBCAMPSMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp method
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 449.51, ALogP 3.09, HBA 8, HBD 1, PSA 99.75, QED 0.62
Compound (SMILES): O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1)c1ccccc1C(F)(F)F)NC1CCCCC1
InChIKey: QIHUEGAGTWCAOJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.48, ALogP 3.85, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): C=CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3F)c3c(C)ncnc31)C2
InChIKey: SDKOJIAZVFMCMQ-AERCQKQUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human EGFR phosphorylation expressed in mouse NIH3T3 cells incubated for 1 hr by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 551.63, ALogP 5.81, HBA 8, HBD 0, PSA 90.96, QED 0.26
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)NCC1(Nc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: GQBLHGZROHWTLF-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 560.79, ALogP 6.36, HBA 4, HBD 2, PSA 47.61, QED 0.24
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: DJSFYNINGIMKAG-CMRLFRNZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as dissociation constant
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 476.57, ALogP 3.09, HBA 6, HBD 2, PSA 86.38, QED 0.65
Compound (SMILES): N#Cc1ccc(OCCn2cnc3c(N)ncnc32)cc1C#N
InChIKey: VCTOVJHRLMDIGQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant NSD2 (942 to 1240 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 305.3, ALogP 1.23, HBA 8, HBD 1, PSA 126.43, QED 0.77
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3C[C@@H](F)[C@@H](F)C3)c2)C2(C)CN(C)C2)cc1
InChIKey: JQEMOMIMTPRYRQ-ZDXQCDESSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 415.53, ALogP 3.89, HBA 4, HBD 1, PSA 39.6, QED 0.8
Compound (SMILES): CC(C)(C(=O)O)c1cccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIKey: BYVCPRNKSUKZPA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.1, ALogP 6.73, HBA 3, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cnnc(N3CCCC3)c2)C2(C)CN(C)C2)cc1
InChIKey: LGTPPKNPDUNRQK-QHCPKHFHSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in lymphocytes incubated for 30 mins by flow cytometry
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 380.54, ALogP 3.39, HBA 5, HBD 1, PSA 52.49, QED 0.86
Compound (SMILES): N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)c2cc(-n4ccnn4)ccc2F)CC3)C1
InChIKey: VLGBFCNSBOLUFH-CYBMUJFWSA-N
Target: Parkinson disease protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99497
Assay: Binding affinity to human PARK7 in GST recombinant human protein using DiFMUAc assay (PARK7) ( Activity assay that relies on the deacetylation of the fluorogenic substrate 6,8-difluoro-4-methylumbelliferyl (DiFMUAc).  Irreversible covalent binding to Cys106.)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 466.5, ALogP 1.8, HBA 9, HBD 1, PSA 120.04, QED 0.58
Compound (SMILES): Cc1c(Nc2cc(Cc3cccc(OC(F)(F)F)c3)ccn2)cccc1C(=O)NCCO
InChIKey: OTRBMJWAMJDRGJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) transfected in HTLA cells co-transfected with tango plasmid assessed as beta-arrestin recrutiment incubated for 20 hrs by luminescence based microbeta2 microplate counter
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 445.44, ALogP 4.35, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: WRIMHHWIXXCRLW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 137.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 445.57, ALogP 4.23, HBA 6, HBD 2, PSA 105.72, QED 0.49
Compound (SMILES): CC(=O)Oc1ccc(Cn2cccc2C(=O)c2ccccc2Cl)cc1
InChIKey: CPCMBXQFSGNTLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 4.35, HBA 4, HBD 0, PSA 48.3, QED 0.39
Compound (SMILES): COc1ccccc1/C=C1\CC(=O)N(CCCCCCC(=O)NO)C1=O
InChIKey: FKCQAJYTZWXNQB-NTCAYCPXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 360.41, ALogP 2.29, HBA 5, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): N#Cc1ccccc1CN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: BGKOWTMJBZMFDL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)c1cnn(C)c1
InChIKey: GIEUJCLRRJCAJI-FXSWLTOZSA-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 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 517.63, ALogP 2, HBA 6, HBD 3, PSA 130.55, QED 0.4
Compound (SMILES): Cc1ncsc1-c1ccc(CNC[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)C(C)(C)C)cc1
InChIKey: SOSNRCCDAFVEIX-COCJHVOVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 840.1, ALogP 6.92, HBA 10, HBD 6, PSA 188.01, QED 0.04
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]9O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]%10O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]%10OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]9OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZGOWTJOJDBJNKJ-PRMXAOCCSA-A
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to RBD domain of SARS-CoV-2 spike protein assessed as dissociation constant by Isothermal Titration Calorimetry
Measurement: Kd = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 2882.74
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1ccc(N)nc1
InChIKey: QZJOWXQTOAXNLK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (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 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.63, ALogP 3.96, HBA 7, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): COCC(COC)n1ccnc1-c1cc(C)c(=O)n(C)c1
InChIKey: ZYEVNVBNADIMLN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.35, ALogP 1.39, HBA 6, HBD 0, PSA 58.28, QED 0.81
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NCC3CCNCC3)c(n1)N2
InChIKey: YAZSNKSWSKBJCZ-UPHRSURJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 419.49, ALogP 2.18, HBA 8, HBD 4, PSA 123.99, QED 0.56
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(N)c1
InChIKey: WTHMCYOQLRXYML-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 338.46, ALogP 2.84, HBA 4, HBD 2, PSA 61.6, QED 0.84
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(F)(F)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: JEUKLAIKOIDTEB-WBCKFURZSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 896.07, ALogP 10.33, HBA 10, HBD 3, PSA 162.8, QED 0.08
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIKey: ZZFKEZYGYPWBGP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 in human U2OS cells assessed as reduction in CDK1 phosphorylation measured for 1 hr by Western blot analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 520.6, ALogP 3.12, HBA 11, HBD 1, PSA 109.89, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: COOZLFSJUVGUQW-HNEDZSFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Rluc8-tagged MOP expressed in HEK293 cells coexpressing eYFP-tagged beta-arrestin-2 assessed as beta-arrestin-2 recruitment incubated for 5 mins by luminometer analysis
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 943.2, ALogP 3.62, HBA 9, HBD 6, PSA 220.5, QED 0.07
Compound (SMILES): Cc1cccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)c1
InChIKey: XIGBZAJRPVBHKS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells using 6-carboxylic fluorescein substrate by fluorescence assay
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 320.35, ALogP 4.2, HBA 4, HBD 3, PSA 82.45, QED 0.67
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)N3CCNCC3)c(n1)N2
InChIKey: CRADLFNNKOZYJZ-UPHRSURJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 391.44, ALogP 1.5, HBA 8, HBD 3, PSA 115.2, QED 0.63
Compound (SMILES): C[C@H](CCc1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: VCHSCSUYPLQUME-CFPCMDDCSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.9, ALogP 9.23, HBA 5, HBD 0, PSA 60.67, QED 0.14
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C\CN2
InChIKey: OUOIQYPGNJQHIR-ARJAWSKDSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 354.41, ALogP 2.3, HBA 7, HBD 4, PSA 114.19, QED 0.48
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: BKTOCNUVAFYRMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged EGFR catalytic domain (unknown origin) expressed in insect cells using poly(Glu-Tyr) as substrate incubated for 6 mins by ELISA
Measurement: IC50 = 62390 nM (pChEMBL 4.210000038146973)
Descriptors: MW 502.92, ALogP 6.54, HBA 4, HBD 2, PSA 55.51, QED 0.31
Compound (SMILES): CN1CC(C)(C(O)(c2ccc(OC(F)(F)F)cc2)c2cccc(Cl)c2)C1
InChIKey: JFOMYMQQAYLFEE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 385.81, ALogP 4.43, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ncccn4)c3c2)c1
InChIKey: SCIMOJBHBVFESU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 396.45, ALogP 3.8, HBA 5, HBD 2, PSA 96.45, QED 0.51
Compound (SMILES): O=C1Nc2cccc(OC3CCC(O)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: RGCSGXCUQJUGDA-YBEGLDIGSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of gQC (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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 375.43, ALogP 3.74, HBA 4, HBD 3, PSA 87.24, QED 0.61
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2Cl)cc1)C(N)=O)C(C)(C)C
InChIKey: HTQMTTJXFRNZNS-OUJCMCIWSA-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 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 543.06, ALogP 2.03, HBA 5, HBD 4, PSA 141.83, QED 0.4
Compound (SMILES): Cn1c(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)nc2ccccc21
InChIKey: RBZZBCNIQBLEAZ-SANMLTNESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.15, ALogP 5.27, HBA 6, HBD 5, PSA 140.58, QED 0.06
Compound (SMILES): Cn1c(C2CCCCC2)nc2c(Nc3ccc(Cl)c(Cl)c3)nc3ccccc3c21
InChIKey: QPHSZNLRKICWFL-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 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 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 425.36, ALogP 7.22, HBA 4, HBD 1, PSA 42.74, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cscn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: PZYCNXWYXJZUFJ-NGSHPTGOSA-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 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 549.65, ALogP 1.03, HBA 7, HBD 4, PSA 154.72, QED 0.3
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#CC4CC4)c3c2)c1
InChIKey: UMQZZYHFQPGWMW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of CLK3 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 358.45, ALogP 4.37, HBA 3, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)NCc1ccccc1
InChIKey: KMIRIWMQABSUPL-FQEVSTJZSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.95, ALogP 3.17, HBA 3, HBD 5, PSA 109.87, QED 0.14
Compound (SMILES): O=C(CN1C(=O)CSC1=O)c1cc2ccccc2oc1=O
InChIKey: OSCDGOJFJUPTSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX by stopped-flow CO2 hydrase assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 303.3, ALogP 1.67, HBA 6, HBD 0, PSA 84.66, QED 0.63
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccncn2)n1)c1nccs1
InChIKey: AJBIKAGCQPHONM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 11.28 nM (pChEMBL 7.949999809265137)
Descriptors: MW 445.51, ALogP 2.46, HBA 11, HBD 2, PSA 117.77, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCCNCc1c(OC)cc(OCc2cccc(-c3ccccc3)c2C)cc1OC
InChIKey: UNVKVCJYTQIHSW-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 assessed as inhibition rate incubated for 1 hr by HTRF assay relative to control
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 737.27, ALogP 9.69, HBA 9, HBD 2, PSA 95.99, QED 0.09
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncccn2)n1
InChIKey: XVPVXVGLVUGXIU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 in human U2OS cells assessed as reduction in CDK1 phosphorylation measured for 1 hr by Western blot analysis
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 520.6, ALogP 3.12, HBA 11, HBD 1, PSA 109.89, QED 0.32