lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1cc(OC)c(C2CCCNC2)cc1OC
InChIKey: SZNFJXFISDJFEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 277.41, ALogP 3.51, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): O=C(N[C@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: NILZNRRUAHKEDI-MYIZJDFTSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 1.95, HBA 4, HBD 4, PSA 80.39, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: UZCYPBJLKPXDMF-AGKBCSFLSA-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 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 993.26, ALogP 4.77, HBA 9, HBD 6, PSA 220.5, QED 0.06
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H]2CC[C@H](O)CC2)ccc1-c1cnc(N)c(C(=O)C2CC2)n1
InChIKey: WRJSYIGHBAUTBJ-SHTZXODSSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition of P13Kalpha (unknown origin) in the presence of ATP by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.53, ALogP 2.21, HBA 7, HBD 3, PSA 135.27, QED 0.6
Compound (SMILES): O=C(COc1ccc(Br)cc1F)c1ccc(O)cc1
InChIKey: YNAZKDVSCVQVKY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 24 hrs in presence of LSP4-2022 by IP-one HTRF assay
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.13, ALogP 3.56, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccc(NC(=O)C3CCN(C(C)=O)CC3)cc2)n2ncc(C(C)C)c2n1
InChIKey: YHUQQZMBCQTEJM-NRFANRHFSA-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 = 115.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 522.65, ALogP 3.24, HBA 9, HBD 4, PSA 136.78, QED 0.32
Compound (SMILES): Cc1ccc(CCCCN2C(=O)NC(Cc3c[nH]c4c(Cl)cccc34)C2=O)cc1C#Cc1cnc2cccnn12
InChIKey: ZQSZVECJMJELSV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of human recombinant RIPK3 incubated for 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 551.05, ALogP 5.06, HBA 5, HBD 2, PSA 95.39, QED 0.17
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(NC(=O)C4CCOCC4)cc3)nc(NC3CCOCC3)nc12
InChIKey: VRAAFABYEISPSR-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 = 156.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 493.61, ALogP 3.82, HBA 9, HBD 3, PSA 114.7, QED 0.43
Compound (SMILES): COc1ccccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: NZRNMBOYZOKUEI-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 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 338.41, ALogP 3.6, HBA 6, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c12
InChIKey: QHODYLJJKBMZHZ-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 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 401.39, ALogP 4.61, HBA 3, HBD 2, PSA 73.91, QED 0.66
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc([N+](=O)[O-])cc3)ncc21
InChIKey: KOCGUNGVKRPTEL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.38, ALogP 3.5, HBA 7, HBD 1, PSA 94.99, QED 0.57
Compound (SMILES): COc1ccc(C(=O)N2CCC(Oc3cccc4c3/C(=C/c3ccc5[nH]cnc5c3)C(=O)N4)CC2)cc1OC
InChIKey: GNRHHNMWRYYFEU-STZFKDTASA-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 524.58, ALogP 4.76, HBA 6, HBD 2, PSA 105.78, QED 0.35
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)c1cccnc1
InChIKey: SCVKIMULLXMHCT-JVYGEBFASA-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 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 514.63, ALogP 2.66, HBA 5, HBD 3, PSA 125.62, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cc5ccccc5o4)n3c2)cc1)N1CCOCC1
InChIKey: BFUCQUQBTJOBTA-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 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 423.47, ALogP 4.89, HBA 5, HBD 0, PSA 59.98, QED 0.41
Compound (SMILES): CC(C)N1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: BHUVURNAXXDLBZ-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in human Mesenchymal stem cells assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 453.51, ALogP 4.14, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): C[C@@]1(C(=O)O)C[C@@H]1C[C@H](N)C(=O)O.Cl
InChIKey: RAYCULVIJPUITB-CGOLMLKISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGluR2 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)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: YSFSXJYBUPEOJY-KDFCSQSNSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from human NPFFR1 expressed in CHO cell membrane incubated for 1 hr by Topcount counting method
Measurement: Ki = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 979.24, ALogP 4.38, HBA 9, HBD 6, PSA 220.5, QED 0.07
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3Cl)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: CANAXXYLVRLJLS-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 = 434.1 nM (pChEMBL 6.360000133514404)
Descriptors: MW 614.13, ALogP 1.35, HBA 8, HBD 6, PSA 191.16, QED 0.2
Compound (SMILES): CC(=O)N1CCCCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: BIPHAIUKNIRXTM-XPGKHFPBSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 520.63, ALogP 1.62, HBA 5, HBD 3, PSA 133.04, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(CNc2nc(NC(CO)CO)nc3c(C(C)C)cnn23)cc1
InChIKey: DTOOAXMGUHDYNM-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 = 708.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 413.48, ALogP 1.58, HBA 9, HBD 5, PSA 136.7, QED 0.36
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccc(Br)cc4)CC3)c2cc1OC
InChIKey: JAHFSQXZKPTMCH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.32, ALogP 3.74, HBA 6, HBD 0, PSA 50.72, QED 0.63
Compound (SMILES): Cn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: CADWEAQZDPDICY-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 428.5, ALogP 2.62, HBA 7, HBD 2, PSA 89.64, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VXSJWKBAGWTAGD-CMOCDZPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 500.6, ALogP 1.53, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): COc1cccc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)c1
InChIKey: JKBDUTOVEZDURP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in COS-7 cells co-expressing NF-KappaB luciferase reporter assessed as suppression of luciferase reporter measured after 24 by beta-Gal activity assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 473.56, ALogP 3.68, HBA 10, HBD 2, PSA 101.22, QED 0.42
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc(Br)c2oc3ccccc3c12
InChIKey: PUTLVLVMSVXIKL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14B (SINGLE PROTEIN), Homo sapiens
UniProt: O60729
Assay: Inhibition of human CDC14B using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 11880 nM (pChEMBL 4.920000076293945)
Descriptors: MW 377.08, ALogP 4.58, HBA 2, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): C[C@H](c1ccc(F)c(F)c1)n1cnc2sc3c(c2c1=O)CCNC3
InChIKey: IKJZVJSFYFMWTK-SECBINFHSA-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 347.39, ALogP 2.99, HBA 5, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CCCC3)c2)C2(C)CN(C)C2)cc1
InChIKey: JOGLPHNKVFJKIK-DEOSSOPVSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.55, ALogP 3.99, HBA 4, HBD 1, PSA 39.6, QED 0.85
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1
InChIKey: YSZWGPUOIAODBJ-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 481.6, ALogP 4.8, HBA 8, HBD 2, PSA 99.41, QED 0.54
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccccc1
InChIKey: HXMYHCWQFBVNSN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 4.99, HBA 3, HBD 2, PSA 46.28, QED 0.51
Compound (SMILES): Cc1cc(C)cc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)c1
InChIKey: FUKAPOFBRYTBEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 391.45, ALogP 4.29, HBA 6, HBD 2, PSA 84.23, QED 0.4
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(N)=O)cc1
InChIKey: NFAPMJUXUFRJMJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 18250 nM (pChEMBL 4.739999771118164)
Descriptors: MW 373.46, ALogP 3.66, HBA 5, HBD 2, PSA 99.82, QED 0.54
Compound (SMILES): COc1ccc2[se]n(-c3ccccc3)c(=O)c2c1
InChIKey: PVLZQQLCXKTQDL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 6180.16 nM (pChEMBL 5.210000038146973)
Descriptors: MW 304.21
Compound (SMILES): O=C(NCCO)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1C1CC1
InChIKey: OMEPWIUDEAIWSB-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.48, ALogP 5.03, HBA 4, HBD 3, PSA 74.25, QED 0.45
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3ccc(-c4ccncc4)nn23)c1
InChIKey: SFBZOJORTROAIE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.31, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.55
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccccc4)cs3)c(=O)oc12
InChIKey: XNNBLXAAOUZTQU-ZVHZXABRSA-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 = 81100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 405.48, ALogP 5.15, HBA 7, HBD 1, PSA 76.72, QED 0.27
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)NCC1(Cc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: SITYBHHGTGRBFD-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 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 509.74, ALogP 5.58, HBA 3, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): O=C1N(c2ccc(C(F)(F)F)cc2)CCC12CCN(CC1CCOCC1)CC2
InChIKey: BGQSWKJJGRZFBF-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in human Mesenchymal stem cells assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 396.45, ALogP 3.95, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COCCn1c(=O)n(C)c2cnc(Nc3ccc(OC)cc3C)cc21
InChIKey: XZLQPBVRSSDYDI-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 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.4, ALogP 2.44, HBA 7, HBD 1, PSA 70.31, QED 0.74
Compound (SMILES): Cc1cccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c1C
InChIKey: SLYQAQYWJKAEHY-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 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 336.44, ALogP 4.21, HBA 5, HBD 1, PSA 51.85, QED 0.78
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(CCOCc2ccccc2)c(=O)n3C2CCCC2)c(C)c1
InChIKey: ABSHJLDAUIAXFN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.59, ALogP 5.59, HBA 7, HBD 1, PSA 70.31, QED 0.32
Compound (SMILES): Cc1c(F)cccc1CN1CCCC(Cc2nc(-c3ccc(N)cc3)no2)C1
InChIKey: WQVNASOIOUTXNB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) demyristoylation expressed in Escherichia coli BL21 (DE3) using ZMML as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.47, ALogP 4.22, HBA 5, HBD 1, PSA 68.18, QED 0.67
Compound (SMILES): CNCCOC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: TWMCQRQBDJOIKS-BTSRZBPPSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 2.24, HBA 5, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)c3ccc(-c4c[nH]c(=O)[nH]c4=O)nn3)cc2Cl)cccc1-c1ccccc1
InChIKey: IPUXYLQRBMLRTG-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 839.35, ALogP 6.08, HBA 10, HBD 4, PSA 195.19, QED 0.09
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)s1
InChIKey: ZYJSMVUBCQLWCC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 449.84, ALogP 6.29, HBA 4, HBD 1, PSA 59.3, QED 0.37
Compound (SMILES): CC(=O)NC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: ZTSZUSXRDOMXDM-VSKRKVRLSA-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 > 51800 nM (pChEMBL 4.285999774932861)
Descriptors: MW 480.57, ALogP 0.74, HBA 5, HBD 4, PSA 141.83, QED 0.44
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4ncc(C5CC5)o4)c3)n2)C1
InChIKey: SVLLKLFGGWAXTK-OKHPUOTASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in Sf21 insect cells using Poly(Glu,Tyr) peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 50 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.57, ALogP 5.61, HBA 6, HBD 0, PSA 77.05, QED 0.32
Compound (SMILES): C[C@H](c1c[nH]cn1)c1cccc2ccccc12
InChIKey: DZSQSLQSMKNVBV-NSHDSACASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to human alpha2B-adrenoceptor
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 222.29, ALogP 3.71, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cccc(-n4ccc(C)n4)n3)n2C)c(F)c1
InChIKey: RIPLVXIMJZIYHZ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in CHO cells by cAMP assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 582.51, ALogP 4.87, HBA 9, HBD 1, PSA 105.2, QED 0.26
Compound (SMILES): Cc1ncccc1-n1c(=O)c2nn(C)cc2c2ccc(Cl)cc21
InChIKey: YEWMXFJHGLBEAL-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 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 324.77, ALogP 3.23, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCCCC1C(=O)NCCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)nn1
InChIKey: SOMNDHYVFUXZDO-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin) preincubated for 15 mins followed by AMP addition measured after 60 mins by colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 704.79, ALogP 3.38, HBA 10, HBD 4, PSA 184.29, QED 0.13
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN1CCOCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: SOTLPEAIILRIPV-INIZCTEOSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.61, ALogP 2.55, HBA 12, HBD 2, PSA 146.44, QED 0.35
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)c1cc3cnccc3[nH]1)c1nnc(C)n1-2
InChIKey: CDRNFZNHLRPDET-VWLOTQADSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 629.19, ALogP 5.78, HBA 8, HBD 3, PSA 129.95, QED 0.17
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4ccc5c(cnn5C)c4)CC3)cc2)cc1OC
InChIKey: DLAQHOKESBNHEQ-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 = 1877 nM (pChEMBL 5.730000019073486)
Descriptors: MW 655.76, ALogP 5.97, HBA 9, HBD 2, PSA 113.85, QED 0.2
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Oc3ccccc3)c2)cc1O
InChIKey: QCEGCKHNSSSETG-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 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 307.31, ALogP 3.94, HBA 4, HBD 2, PSA 79.65, QED 0.76
Compound (SMILES): O=C(O)c1ccc(-c2cncc(Nc3cccc(Cl)c3)c2)cc1O
InChIKey: KITCGABOPRSTRW-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 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 340.77, ALogP 4.55, HBA 4, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nnc4n3CCCC4)n2)cc1-n1cc(C2CC2)nn1
InChIKey: LJLJHQOZRQYPKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Enzyme Activity: Primary reaction buffer solution: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOTreatment of the Compound:The tested compounds were formulated into a 10 mM stock solution in DMSO, diluted in 3-fold gradient for a total of 10 concentrations, and placed in a 384-well plate (Cyclic Olefin Copolymer LDV Echo®).Kinase Name: ASK1/MAP3K5 (Invitrogen, Carlsbad, Calif.)Type: Recombinant Human Full Length Protein, GST-taggedFinal reaction concentration of the enzyme: 20 nMSubstrate: Myelin basic protein, MBP (Active Motif, Carlsbad, Calif.)Final reaction concentration of the substrate: 20 μMExperimental Procedures:1. The substrate was dissolved in a freshly prepared primary reaction buffer solution,2. The desired coenzyme factor was added to the above substrate solution,3. The kinase was added to the substrate solution and mix gently,4. The solution tested compound in DMSO was added to the kinase reaction solution and incubated at room temperature for 20 minutes.5. The reaction was initiated by adding 33P-ATP (specific activity 10 μCi/μL) to the reaction solution.6. Incubated at room temperature for 2 hours.7. A small portion of the reactants were placed onto the P-81 ion exchange filter paper.8. The filter paper was washed three times with 0.75% phosphate buffer to wash away unbound phosphate, and then dried.9. The radioactivity remaining on the filter paper was determined,10. The data for the kinase activity was expressed as the ratio of the kinase activity remaining in the test sample to the kinase activity in the vehicle (DMSO).
Measurement: IC50 = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 458.5, ALogP 3.83, HBA 8, HBD 1, PSA 103.41, QED 0.49
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H]4C[C@@H]4C(=O)N(C)[C@@]3(C)CC[C@H]21
InChIKey: DUPYRLGVVZUJRR-RAHMEPJVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 436.64, ALogP 4.86, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): Cc1ccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCNC4)n3)c(C)ccc2c1NS(=O)(=O)CCC(F)(F)F
InChIKey: LWLOEOVWVIKPHG-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (Q470 to L977 residues) (unknown origin) expressed in Sf9 cells using mini-XBP-1 stem-loop RNA as substrate measured every 2 mins interval for 50 mins by FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 600.67, ALogP 5.96, HBA 8, HBD 3, PSA 118.13, QED 0.22
Compound (SMILES): CC(=O)Nc1ccccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: JMTUTFXWFYRLQT-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 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 365.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.95, QED 0.74
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCC(CCCNC(=O)/C=C/c3cccnc3)CC1)c1nnc(C)n1-2
InChIKey: JPFOHPMLFUDPSL-ISXPZDICSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) by fluorescence based assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 656.26, ALogP 6.43, HBA 8, HBD 1, PSA 105.37, QED 0.17
Compound (SMILES): Cc1c2ccc(Nc3ccnc(Nc4ccc(OCCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: LQAMNACDVZLTDL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 489.58, ALogP 4.99, HBA 9, HBD 4, PSA 126.22, QED 0.12
Compound (SMILES): CCCc1ccc(C(=O)Nc2cnc3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: JNPBFKFVHWCUPF-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.61, ALogP 5.76, HBA 4, HBD 1, PSA 48.47, QED 0.38
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: OYRJNVBTXYPUNW-AWXZYBQUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as inhibition constant incubated for 1 hrs by Microbeta scintillation counter
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 810.95, ALogP 5.7, HBA 10, HBD 6, PSA 173.45, QED 0.05
Compound (SMILES): C#CCn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2C)n(C)c1=O
InChIKey: RTTYWUFVOVNLOQ-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 376.42, ALogP 1.2, HBA 7, HBD 2, PSA 89.64, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)cc1
InChIKey: XFDWKMREXUNRTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 655.65, ALogP 6.58, HBA 10, HBD 2, PSA 146.17, QED 0.19
Compound (SMILES): O=C(CC(F)(F)F)Nc1cccc2c1/C(=C/c1ccc3[nH]cnc3c1)C(=O)N2
InChIKey: GRPWXARKZJIDLV-WDZFZDKYSA-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 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 386.33, ALogP 3.95, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Cl.N=C(N)NCC(=O)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: ICVFNZHTHCYWPU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from monoclonal KOR (unknown origin) expressed in HEK cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 443.6, ALogP 3.26, HBA 3, HBD 4, PSA 94.24, QED 0.32
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc(NC(=O)NC)c2ncn(C)c2n1
InChIKey: VERYIUBILUMSSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.42, ALogP 3.06, HBA 6, HBD 2, PSA 98.87, QED 0.72
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: HKNOWDFASFVKBD-CVWNIFJYSA-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1096.26
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(C4(N(CC)C(C)C)COC4)c(F)c3)c3c(N)ncnc3n2C)cc1
InChIKey: HHILMGVBNVWONY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of N-terminal His6-tagged FGFR2 (458 to 768 residues)(unknown origin) expressed in Escherichia coli BL21 (DE3) using Peptide30 as substrate incubated for 30 mins in presence of ATP
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 528.63, ALogP 5.1, HBA 7, HBD 2, PSA 98.3, QED 0.31
Compound (SMILES): CP(C)(=O)c1c(F)cccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: WYWXVASZSLSEEG-LJQANCHMSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 553.88, ALogP 5.74, HBA 3, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)C(=O)C(CN2CCCCC2)CC3)cc1
InChIKey: BDOVPRLMRCYJLC-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 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.54, ALogP 4.04, HBA 5, HBD 2, PSA 74.57, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2nc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIKey: XROHWYCHEUBBDR-MHZLTWQESA-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 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 592.1, ALogP 5.26, HBA 5, HBD 5, PSA 146.55, QED 0.06
Compound (SMILES): CN(CCN)Cc1ccccc1OC1CCCCC1.Cl.Cl
InChIKey: ZSGNRHRHBZNCCW-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 262.4, ALogP 2.79, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4ccccc4C(F)(F)F)c3c2)COc2ccccc21
InChIKey: BKJLGIRHJBFCGQ-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIP3 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 479.46, ALogP 5.01, HBA 3, HBD 2, PSA 74.43, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2cccc(F)c2)n(C)c1=O
InChIKey: DVZAQTQUNYPLNN-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.49, ALogP 2.76, HBA 7, HBD 2, PSA 89.64, QED 0.42
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)OC)cc1
InChIKey: FEMDNTTVPDBISI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 388.47, ALogP 4.34, HBA 6, HBD 1, PSA 83.03, QED 0.5
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cnccc34)nn2)nc(N)n1
InChIKey: WOTZJGWSMXRKCW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.44, ALogP 3.09, HBA 8, HBD 2, PSA 134.98, QED 0.47
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: ROSPXSVYPPWPER-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 439.95, ALogP 3.17, HBA 3, HBD 5, PSA 109.87, QED 0.14
Compound (SMILES): Nc1cccc(-c2c(Br)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: ZRRDEVCMPKUGEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 612.42, ALogP 6.57, HBA 8, HBD 2, PSA 125.27, QED 0.2
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCN1CCN(Cc2ccccc2)CC1
InChIKey: OYLJXBCUAUFOAF-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 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 402.54, ALogP 3.14, HBA 4, HBD 1, PSA 40.51, QED 0.71
Compound (SMILES): COCCOCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccccc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
InChIKey: WREPOKHXPHVMBY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 742.34, ALogP 8.02, HBA 10, HBD 1, PSA 105.56, QED 0.16
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cncc(N3CCOC3=O)c2)C2(C)CN(C)C2)cc1
InChIKey: AWBZLQCOPIHNMK-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 395.5, ALogP 3.35, HBA 5, HBD 1, PSA 65.9, QED 0.84
Compound (SMILES): CNc1nc(Cl)nc2c(Cc3cccc(Cl)c3)[nH]nc12.Cl
InChIKey: DAHNSLHAROATGX-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 308.17, ALogP 3.29, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FBKBGHFTDSIGLZ-GQBCILJVSA-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 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 446.55, ALogP 3.04, HBA 5, HBD 2, PSA 74.94, QED 0.69
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCOCC2)c(C)c1
InChIKey: OFWQGRBXWVWGSR-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 = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 368.44, ALogP 3.15, HBA 7, HBD 1, PSA 70.31, QED 0.77
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCCCC1
InChIKey: YQYXLUSMAMDIBN-XDZXDJIYSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 534.66, ALogP 1.91, HBA 5, HBD 4, PSA 141.83, QED 0.39
Compound (SMILES): CC1CCN(CC(=O)NCC2(Cc3cccc4ccccc34)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: UQRIQPZOFLATGW-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 483.7, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)(C)CCN
InChIKey: CHFXESBIWPGJAJ-ZKGSSEMHSA-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 537.66, ALogP 0.71, HBA 6, HBD 5, PSA 167.85, QED 0.28
Compound (SMILES): Cc1cc(-c2nccn2Cc2cccnn2)cn(C)c1=O
InChIKey: KSSJAKQSZDYKAE-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.32, ALogP 1.4, HBA 6, HBD 0, PSA 65.6, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIKey: WDAQWDWEIISOAR-INIZCTEOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in mouse BaF3-TEL/SYK cells in absence of IL-3 stimulation
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.51, ALogP 2.75, HBA 7, HBD 2, PSA 87.97, QED 0.63
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(OC5CCCC5)cc34)nn2)nc(N)n1
InChIKey: CYSWVEIFRAGYBX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 349.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.57, ALogP 5.02, HBA 8, HBD 2, PSA 131.32, QED 0.34
Compound (SMILES): COc1cccc(C(O)(c2ccc(OC(F)(F)F)cc2)C2(C)CN(C)C2)c1
InChIKey: OMUJKTRTLSRKRV-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.39, ALogP 3.78, HBA 4, HBD 1, PSA 41.93, QED 0.86