lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: JWPYZYBMSBDDCD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 440.46, ALogP 3.84, HBA 8, HBD 3, PSA 105.57, QED 0.42
Compound (SMILES): COc1cc(Nc2nc(CNCc3ccccc3)cc3c(-c4ccccc4)n[nH]c23)cc(OC)c1OC
InChIKey: JKSSZSSHEYBEPE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells assessed as equilibrium binding affinity constant by nanoBRET assay
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 495.58, ALogP 5.68, HBA 7, HBD 3, PSA 93.32, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2[C@H](c3ccccc3)CCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O
InChIKey: GFOVXAUJTBRTIG-UTUCMRGLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human ASPC1 cells harboring KRAS G12D mutant assessed as inhibition of ERK phosphorylation incubated for 18 hrs by AlphaScreen-based LDH membrane integrity assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 2143.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC(N(C)C)CC1
InChIKey: SPCVIFVPSGHXET-LUGTWXOSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 545.04, ALogP 2.43, HBA 10, HBD 3, PSA 121.31, QED 0.43
Compound (SMILES): c1ccc(-c2ccc(NC[C@@H]3CC34CCN(CC3CCOCC3)CC4)nn2)cc1
InChIKey: LCTKPIIYTLCURX-NRFANRHFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic acetylcholine M2 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.55, ALogP 4.08, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)C(C)(C)C)cc1
InChIKey: KFCLTULBYCCZBG-LTJJNQLXSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 998.14, ALogP 5.82, HBA 11, HBD 6, PSA 209.17, QED 0.07
Compound (SMILES): N#Cc1ccc(Oc2ccc3[nH]nc(-c4ccncc4)c3c2)c(C#N)c1
InChIKey: NPUPJCWNSCWJMH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.34, ALogP 4.16, HBA 5, HBD 1, PSA 98.38, QED 0.6
Compound (SMILES): COc1cc(C2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: KEILXRPGGJRYAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant CA12 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 485.54, ALogP 3.85, HBA 7, HBD 1, PSA 103.45, QED 0.55
Compound (SMILES): Fc1ccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2Cl)cc1
InChIKey: OEDKOGQVVSSEPE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 133.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 397.87, ALogP 5.88, HBA 6, HBD 2, PSA 62.73, QED 0.44
Compound (SMILES): COc1cc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: YOMLXNSGACNELZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): NC(=O)c1ccc(OCc2cncs2)cc1
InChIKey: QVXUTHMJYRUHJT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of human PARP14 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.28, ALogP 1.82, HBA 4, HBD 1, PSA 65.21, QED 0.88
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc(-c2ccccc2)cc1
InChIKey: VCDMFLZHZJGGNT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.63, ALogP 6.25, HBA 2, HBD 2, PSA 27.3, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCC3CC3)cc3c1[C@H](C2)N(C)CC3
InChIKey: UBTWSKFVLXHLNQ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from 5-HT2C receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 395.5, ALogP 4.25, HBA 5, HBD 0, PSA 40.16, QED 0.73
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)c1Cl
InChIKey: UYQMDAULJCUIOV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 1124 nM (pChEMBL 5.949999809265137)
Descriptors: MW 595.49, ALogP 5.41, HBA 10, HBD 2, PSA 117.63, QED 0.27
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: PNKHHZCOQKVFMT-RLOXAXCNSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 708.54, ALogP 0.51, HBA 19, HBD 6, PSA 268.96, QED 0.12
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OFPOZEFXTIZAHE-YZXGFTLRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 2991.64
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1-c1ccc(-c2c(-c3ccncc3)n[nH]c2C)cc1
InChIKey: PYFQJXSTRIPAOA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 404.5, ALogP 4.07, HBA 4, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(CC#N)cc1
InChIKey: OWRHUAQAKYKWGX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 105.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 414.47, ALogP 5.49, HBA 5, HBD 1, PSA 83.18, QED 0.41
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12
InChIKey: YUUOVSLHZXGIKO-BXWFABGCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 453.54, ALogP 2.25, HBA 5, HBD 4, PSA 136.11, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1)C(=O)O
InChIKey: WINMLZWYPTWRES-ILXRZTDVSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 0.92, HBA 4, HBD 4, PSA 112.65, QED 0.54
Compound (SMILES): COc1ccc(-n2c(C)nc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)cc1
InChIKey: WJSSCHPUSPPZEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 405.46, ALogP 5.43, HBA 5, HBD 1, PSA 68.62, QED 0.43
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC(NC(=O)C4(F)CC4)CC3)n2n1)C1CC1
InChIKey: GPAZYJJBCFIHMM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 385.44, ALogP 2.72, HBA 5, HBD 2, PSA 88.39, QED 0.83
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CC[C@H]2C[C@@H]1[C@@H](N1CCCC1)C2
InChIKey: ZOMLWEGVNXSCIQ-FHLIZLRMSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane measured by competitive radioligand receptor binding assay
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 367.32, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCNCc2cccc(-c3ccc(Cl)cc3)c2)[C@@H](O)[C@H]1O
InChIKey: UDFJXRJYAZANFF-VBHAUSMQSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) incubated for 1 hr in presence of 3H-SAM by topcount plate reader analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 555.1, ALogP 3.65, HBA 10, HBD 4, PSA 131.34, QED 0.21
Compound (SMILES): CCCCNNC(=O)c1ccc(-c2ccc(CNC(C)=O)cc2)cc1
InChIKey: PWOJZVLZASVBIJ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.44, ALogP 3.02, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CC(C)c1ccc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: KNTXXLCLNJBCPL-DDKZFYNRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 480.59, ALogP 3.76, HBA 8, HBD 3, PSA 97.64, QED 0.51
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CCC2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PXGJPRXHBFMPLD-KMMHDYCCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]DPDPE from human KOR expressed in HEK293 cell membrane
Measurement: Ki = 0.0272 nM (pChEMBL 10.569999694824219)
Descriptors: MW 460.57, ALogP 3.97, HBA 5, HBD 1, PSA 66.15, QED 0.68
Compound (SMILES): CCCCCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: HJRCXGHCPCPVQL-ZKYLREPOSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged human LEAP2-SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 3373
Compound (SMILES): COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1
InChIKey: HHJSKDRCUMVWKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by Lanthascreen Eu Kinase binding assay
Measurement: IC50 = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 633.66, ALogP 4.41, HBA 12, HBD 2, PSA 165.47, QED 0.14
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(NC(=O)c4ccncn4)cc3)c2c1
InChIKey: IMAVBGNRTBOZAZ-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 360.33, ALogP 3.24, HBA 6, HBD 2, PSA 118.21, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2NC(=O)C3CC=CCC3C2=O)cc1
InChIKey: ORVCVMNTNZCNOK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: Ki = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 349.37, ALogP -0.07, HBA 5, HBD 2, PSA 126.64, QED 0.57
Compound (SMILES): O=C1NC(c2ccc(N3CCOCC3)cc2)(c2cccc(Nc3ccc(F)cc3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: STTRGQJCPTZPBM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 603.12, ALogP 6.78, HBA 7, HBD 3, PSA 86.72, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BGYSLTFUCVTLKC-KMMJXFMGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in HEK293 cells assessed as ERK1/2 phosphorylation incubated for 5 mins by AlphaScreen assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 4872.4
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4ccc(Cl)cc4)cc23)cc(OC)c1
InChIKey: LHNGYBCRWZUKJD-ONEGZZNKSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of cox-2 (unknown origin) incubated for 5 mins by 96-well plate method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 458.9, ALogP 7.05, HBA 5, HBD 0, PSA 61.81, QED 0.26
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(n5cccn5)CC4)cc3)n2)cc1
InChIKey: JFSZGTXFEWOOQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 478.56, ALogP 4.18, HBA 8, HBD 2, PSA 111.76, QED 0.38
Compound (SMILES): CN1CC[C@@H](Oc2ccc(F)c(-c3nc4c(o3)C(=O)c3ccccc3C4=O)c2Cl)C1
InChIKey: HXIYHNFNCGXLAU-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1 (unknown origin) using Ub-Rho measured after 0.5 to 3 hrs
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 426.83, ALogP 3.99, HBA 6, HBD 0, PSA 72.64, QED 0.49
Compound (SMILES): COc1cc(OCC2CCCCC2)ccc1C(N)=O
InChIKey: AELPJNFNRYUNNH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of human PARP14 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 2.75, HBA 3, HBD 1, PSA 61.55, QED 0.89
Compound (SMILES): CNc1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)ncc12
InChIKey: RHTSOOOZJCGDLW-VGSWGCGISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.51, ALogP 3.63, HBA 8, HBD 3, PSA 99.09, QED 0.57
Compound (SMILES): O=C(COc1ccc(CNCCc2c[nH]c3ccccc23)c(F)c1)NO
InChIKey: XKIAQVQAMMVHRV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 357.39, ALogP 2.52, HBA 4, HBD 4, PSA 86.38, QED 0.28
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CCC(NCc2ccc(OCC(=O)NO)cc2F)CC1
InChIKey: JWLYQKTWAMWCIV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 423.49, ALogP 4.23, HBA 4, HBD 4, PSA 86.38, QED 0.34
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1ccccc1N3
InChIKey: LBFPWKBEHKHVHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 685.2 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.38, ALogP 3.17, HBA 7, HBD 1, PSA 74.73, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2nc3c(c(N4CCCCC4)c2c1)CCCC3
InChIKey: YHAGFQQXUBFFNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.44, ALogP 4.06, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): Cc1cc(-c2c(-c3ccncc3)n[nH]c2C)ccc1-c1cccc(C(N)=O)c1
InChIKey: OXHAWERSRDFGFT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 368.44, ALogP 4.52, HBA 3, HBD 2, PSA 84.66, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: ZVRMYEBTTBZSJJ-PRKMUNIXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 960.15, ALogP -0.52, HBA 12, HBD 9, PSA 335.46, QED 0.05
Compound (SMILES): COc1cc(S)c(/N=N/c2ccc(C#N)c(C#N)c2)cc1OC
InChIKey: VDQVKUIRVGKTKH-FMQUCBEESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Mixed competitive inhibition of human MAO-B using p-tyramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 324.37, ALogP 4.15, HBA 7, HBD 1, PSA 90.76, QED 0.68
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSC3=C(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2)C(=O)NC3=O
InChIKey: KXWAHHUIDLURNT-KHKKPXNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 2150.45
Compound (SMILES): CC(C)c1nn(C)c2c(NCc3ccccc3)nncc12
InChIKey: RTXJIGVSRMLIKP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of CA200645 from NLuc human A1 receptor expressed in HEK293 cells assessed as inhibition constant by NanoBRET binding assay
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 281.36, ALogP 3.1, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): O=C(O)Cc1cccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: XGKJALQUHAMQNR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of Gal4-fused human PPARdelta expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.96, ALogP 5.26, HBA 5, HBD 1, PSA 62.66, QED 0.55
Compound (SMILES): Cl.Oc1c(Cl)cccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: HRZYLPQHKKKITC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 333.22, ALogP 4.42, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NCC1COc2ccccc2O1
InChIKey: HBQISKIXXNULAI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 359.43, ALogP 3.85, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): Cc1cc(-c2n[nH]cc2-c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)ccn1
InChIKey: LPAWSFKXOLPTPM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 390.47, ALogP 3.76, HBA 4, HBD 2, PSA 101.73, QED 0.55
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n4)cc3Cl)CC2)CC1
InChIKey: APDFRGIBBFMHRS-MOUTVQLLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 565.5, ALogP 2.65, HBA 10, HBD 2, PSA 95.45, QED 0.54
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3cccnc32)cc1
InChIKey: VBPDOLGPLMMJIB-NRFANRHFSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at human FPR2 transfected in human HL-60 cells assessed as inhibition of WKYMVM-induced intracellular calcium mobilization preincubated for 10 mins followed by WKYMVM addition measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 429.46, ALogP 3.41, HBA 4, HBD 2, PSA 98.12, QED 0.65
Compound (SMILES): Cc1nc2cc(NC(=O)CCCCCCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2n1Cc1ccc(C(=O)NO)cc1F
InChIKey: HFDHVDIXYSXIRN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Induction of HDAC6 degradation in human HL-60 cells assessed as hyperacetylation of alpha-tubulin after 6 hrs by Western immunoassay
Measurement: EC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 769.79, ALogP 3.53, HBA 11, HBD 5, PSA 218.13, QED 0.05
Compound (SMILES): Cl.Oc1cc(Br)ccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: AZZRDMGOVWJYKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 361.21, ALogP 4.01, HBA 2, HBD 3, PSA 48.05, QED 0.61
Compound (SMILES): S=c1cc(CC2CCCCO2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: YDJJCVMHTGJPTQ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated human THP1-ASC-GFP cells assessed as reduction in speck positive cells measured after 30 mins in presence of caspase inhibitor zVAD-FMK by Hoechst 33342 staining based confocal microscopy
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.57, ALogP 4.62, HBA 6, HBD 2, PSA 67.24, QED 0.6
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: ROJVYPXXVVCPGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 44 nM (pChEMBL 7.35699987411499)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: ZUQIFHLBPBLRRM-QPJJXVBHSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of human GST-tagged beta-Catenin/human His-tagged N-terminal biotinylated TCF4 (8 to 53 residues) protein-protein interaction by ELISA assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 416.57, ALogP 2.36, HBA 4, HBD 2, PSA 78.67, QED 0.73
Compound (SMILES): O=C1NCCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc21
InChIKey: RONAHISFEVHOEE-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin-D3 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.46, ALogP 2.12, HBA 7, HBD 3, PSA 95.07, QED 0.6
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5[nH]ncc5n4)CC3)cc2[nH]c1=O
InChIKey: QJULBGPNAODEGM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 380.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 389.46, ALogP 2.08, HBA 6, HBD 2, PSA 93.8, QED 0.56
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc5[nH]ccc5c4)cc3c2n1-c1ccc(F)cc1
InChIKey: KIUQGEQZQMVVEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.44, ALogP 6.17, HBA 3, HBD 1, PSA 46.5, QED 0.38
Compound (SMILES): CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIKey: ZODICFXFVWCCEB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha Y537S mutant degradation in human SK-BR-3 cells incubated for 24 hrs in presence of beta-estradiol by luciferase gene assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 572.05, ALogP 8.42, HBA 5, HBD 1, PSA 50.38, QED 0.19
Compound (SMILES): COc1cccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)c1
InChIKey: FNFOTRBMKLHQAQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 444.51, ALogP 4.44, HBA 5, HBD 2, PSA 84.41, QED 0.35
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5nc(C(F)(F)F)[nH]c5n4)CC3)cc2[nH]c1=O
InChIKey: IRUQIRGVTCDGBO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 243.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 457.46, ALogP 3.1, HBA 6, HBD 2, PSA 93.8, QED 0.49
Compound (SMILES): CCN1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: XYUYDYYDXPHTQU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured after 120 mins by scintillation counting method
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 332.47, ALogP 2.57, HBA 5, HBD 1, PSA 48.47, QED 0.91
Compound (SMILES): c1ccc2c(-c3ccc4n[se]nc4c3)c[nH]c2c1
InChIKey: TWAZFNIRSNDUNZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in potassium phosphate buffer at pH 6.5 using L-tryptophan as substrate incubated for 8 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: OGQDNGLKSDCLQV-OZFDHOBGSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as inhibition of relaxin-3 stimulated ERK1/2 phosphorylation preincubated for 15 mins followed by relaxin-3 addition for 5 mins
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 2622.09
Compound (SMILES): O=c1[nH]c(=S)n(Cc2ccccc2CN2CCC2)c2cc[nH]c12
InChIKey: PTRHSKPBSBCCJO-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of human recombinant TPO (1 to 839 residues) expressed in baculovirus-infected insect cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.43, ALogP 2.64, HBA 4, HBD 2, PSA 56.82, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: PUELGZQCDVYIIV-QVKLTZRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at guinea pig ileum MOP
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 618.69, ALogP -0.47, HBA 8, HBD 8, PSA 225.97, QED 0.11
Compound (SMILES): COc1cccc2c(C[C@H](NC(=O)Cc3ccccc3)B(O)O)coc12
InChIKey: KJGCIPUFCNTHLB-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 353.18
Compound (SMILES): CN1CCN(C(=O)OCc2ccccc2)C(c2cccc(N3CCN(C4CCCC4)CC3)c2)C1
InChIKey: XNPKGZXYOLQKNS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.64, ALogP 4.38, HBA 5, HBD 0, PSA 39.26, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: PPLPLBVUEJOBPI-QZCIJFHVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1031.16
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(OCc2ccccc2)cc1
InChIKey: VXWHBSKDVGKARU-BHSUFKTOSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 621.73, ALogP 2.86, HBA 9, HBD 5, PSA 169.44, QED 0.14
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C(F)(F)F)c2)ccn1
InChIKey: LAHYYLXFCBPDDW-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 395.43, ALogP 4.48, HBA 4, HBD 2, PSA 77.24, QED 0.72
Compound (SMILES): Cc1[nH]c2nnc(C)n2c(=O)c1CC(=O)Nc1ncc(Cc2ccccc2F)s1
InChIKey: DKCQZXASVNYNLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 > 49500 nM (pChEMBL 4.304999828338623)
Descriptors: MW 412.45, ALogP 2.4, HBA 7, HBD 2, PSA 105.04, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(S(N)(=O)=O)cc2)nc2ccccc21
InChIKey: UZBPCVPOPGJNCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 287.34, ALogP 1.89, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(F)cccc4F)s3)cc2)CC1
InChIKey: VUUCDNZACXXJSO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 429.5, ALogP 3.73, HBA 7, HBD 2, PSA 74.49, QED 0.6
Compound (SMILES): CCOC(=O)Nc1cc(F)c(NCc2ccc(C(F)(F)F)cc2)c(F)c1N
InChIKey: DLTUKHNOWLHZDN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Agonist activity at Kv7.4 (unknown origin) expressed in CHO cells co-expressing GFP
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 389.32, ALogP 4.75, HBA 4, HBD 3, PSA 76.38, QED 0.51
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)/C=C/C(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: NVUXINMOHSPWBH-OUKQBFOZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 30220 nM (pChEMBL 4.519999980926514)
Descriptors: MW 558.62, ALogP 4.78, HBA 9, HBD 3, PSA 141.87, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: OXXJZVWLYGJXOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 316.6 nM (pChEMBL 6.5)
Descriptors: MW 360.35, ALogP 0.83, HBA 5, HBD 2, PSA 134.84, QED 0.78
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(Oc4ccccc4)cc3)c2c1
InChIKey: QDUSLGQAINYUBF-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 331.33, ALogP 4.99, HBA 4, HBD 1, PSA 72.56, QED 0.57
Compound (SMILES): O=S1(=O)N=C(NCc2ccc(F)cc2)Nc2cc(Cl)ccc21
InChIKey: UYYGNDYVNFGMKP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 339.78, ALogP 2.74, HBA 4, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): COc1cccc(C(=O)c2ccc3ccc(C(=O)O)ccc2-3)c1
InChIKey: MXDZTPJJLZSDRV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.32, ALogP 3.73, HBA 3, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(OCc2c(Cl)cccc2Cl)c1
InChIKey: DUIINUJREDBKAK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets Dengue virus type 2 NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on Dengue virus type 2 (strain Thailand/16681/1984) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 428.08
Compound (SMILES): N#Cc1ccccc1CC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: LYUFCYKQDHPIFQ-SFHVURJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 2221 nM (pChEMBL 5.650000095367432)
Descriptors: MW 348.17
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc4ccccc43)[C@H](C)C2)cn1
InChIKey: OLVSYMSHMPDLDC-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 531.56, ALogP 4.1, HBA 9, HBD 0, PSA 89.27, QED 0.37
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2nccn2C)cc1Nc1nc(-c2cn(C)c3ccccc23)c2cccnc2n1
InChIKey: WWMAJBYMLHNJRL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 604.72, ALogP 4.92, HBA 11, HBD 2, PSA 118.26, QED 0.22
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSC/C(=N/OCC(=O)NCCOCCOCCOCCN=[N+]=[N-])CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DELCPNBKVBHNSN-FKYWRXLASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 2384.75
Compound (SMILES): O=c1n(CCCCCCN2CCN(c3cccc4ccccc34)CC2)nc2ccccn12
InChIKey: XNSZWIKNBVYPCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from 5-HT2AR (unknown origin) expressed in CHO-K1 cells by radioligand binding assay
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 429.57, ALogP 4.03, HBA 6, HBD 0, PSA 45.78, QED 0.4
Compound (SMILES): O=C(Nc1ccc2[nH]cnc2c1)c1csc(Nc2ccccc2)n1
InChIKey: WROAXSSJZFFCSV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) assessed as reduction in SRSF10 phosphorylation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 335.39, ALogP 4.02, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1[C@H](C)c1ccccc1
InChIKey: CDSXXBVEPLHKET-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 2 hrs in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 164.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 403.49, ALogP 6.05, HBA 4, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOC3=O)nc(N3CCOCC3)n2)cn1
InChIKey: LDYBUACKYNEFHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.36, ALogP 1.93, HBA 8, HBD 1, PSA 106.7, QED 0.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCNS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: ZXGREOKNJDVFSX-QBOWUWCZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 1707 nM (pChEMBL 5.769999980926514)
Descriptors: MW 974.17, ALogP -0.13, HBA 12, HBD 9, PSA 335.46, QED 0.05
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIKey: QQVALRJNVXUNTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 530.47, ALogP 4.34, HBA 6, HBD 1, PSA 95.05, QED 0.28
Compound (SMILES): COc1cc(N2CCC3(CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: IWVSKFZVAMESTL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 587.08, ALogP 6.33, HBA 8, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc(OCc3ccc(Oc4ccccc4)cc3)cc2c1=O
InChIKey: UXJREYBOUNOYFU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His-tagged HIV-1 NL4-3 integrase expressed in Escherichia coli BL21 pLys using GTGTGGAAAATCTCTAGCA/ACTGCTAGAGATTTTCCACAC as DNA substrate incubated for 2 hrs by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.51, ALogP 6.26, HBA 5, HBD 1, PSA 77.76, QED 0.28