lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(C2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3C2c2cc(O)cc(O)c2)cc1
InChIKey: LILPTCHQLRKZNG-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate incubated for 10 mins by fluorescence based plate reader analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CC5(CCN(c6ncc7c(C)cc(=O)n(C8CCCC8)c7n6)CC5)C4)cc3)nc2c1
InChIKey: GCDVHXYXNPHYTC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD2 (unknown origin)
Measurement: IC50 = 967.5 nM (pChEMBL 6.010000228881836)
Descriptors: MW 661.76, ALogP 4.88, HBA 10, HBD 1, PSA 135.54, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIKey: RWKFCBVEIIVNSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Activation of SHP2 domain (unknown origin) using DiFUMP as substrate
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 3.96, HBA 6, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): S=C(N/N=C/c1ccccc1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: WBILCNIETARUTR-HYARGMPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate at 11 uM preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 360.49, ALogP 4.43, HBA 3, HBD 2, PSA 49.31, QED 0.41
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: UCCDXWQTRWUBPW-BQNIOCEISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 787.05, ALogP 3.37, HBA 7, HBD 6, PSA 161.16, QED 0.09
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: RURRVXKJQUSIDS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Binding affinity to FGFR2 (unknown origin) assessed as inhibition constant by HTRF method
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 558.52, ALogP 5.67, HBA 7, HBD 2, PSA 124.5, QED 0.25
Compound (SMILES): O=C(O)COc1cccccc1=O
InChIKey: FCGVNRIZMBBVFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 180.16, ALogP 0.51, HBA 3, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1nc2ccccc2s1
InChIKey: NJTXRMNNSUDISW-MFOYZWKCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 = 38710 nM (pChEMBL 4.409999847412109)
Descriptors: MW 434.5, ALogP 4.45, HBA 6, HBD 2, PSA 95.16, QED 0.46
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc3)ccnc2n1
InChIKey: PEGZDBDJGHOIAP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 574.57, ALogP 6.25, HBA 11, HBD 0, PSA 132.37, QED 0.15
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in pheophorbide A fluorescence intensity using pheophorbide as tracer preincubated for 30 mins followed by pheophorbide addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)-mediated LIMK2 phosphorylation using cofilin as substrate by RapidFire assay
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: FPYXIGIJSIVTLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 (unknown origin) assessed as DNA trapping activity incubated for 1 hr by Envision 2105 plate reader analysis
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 371.44, ALogP 3.04, HBA 5, HBD 1, PSA 85.67, QED 0.76
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: JSUNXOYZTNBLOP-FQEVSTJZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of recombinant CYP2C8 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.67, ALogP 4.31, HBA 11, HBD 2, PSA 139.43, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by UPLC-MS/MS analysis
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: QFYQTAXQJULRHY-DAQNBYSMSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.58, ALogP 1.89, HBA 9, HBD 4, PSA 125.35, QED 0.35
Compound (SMILES): C#CCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: XWLZENFWROQCFQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using kynuramine as substrate incubated for 30 mins by horseradish peroxidase/amplex red staining based by UV/visible spectrophotometer analysis
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 441.48, ALogP 2.93, HBA 9, HBD 1, PSA 111.62, QED 0.32
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: FDFFSLHGOWSSAJ-WSFBOZKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of [125I] NDP-MSH from mouse MC3R expressed in HEK293 cells incubated for 60 mins by competitive radioligand binding assay
Measurement: IC50 = 7151 nM (pChEMBL 5.150000095367432)
Descriptors: MW 747.05, ALogP 2.95, HBA 7, HBD 6, PSA 152.71, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OOJQSEDEYIWOMT-ICWWGQDMSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Partial agonist activity at Flag-tagged AT1R (unknown origin) extracted from HEK293 cell membrane co expressing YPET-ARRB2 assessed as beta-arrestin 2 recruitment using NanoGlo as substrate preincubated for 30 mins followed by substrate addition for 10 mins by BRET assay
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1485.82
Compound (SMILES): Oc1ccc(C2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3C2c2cc(O)cc(O)c2)cc1
InChIKey: LILPTCHQLRKZNG-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate incubated for 10 mins by fluorescence based plate reader analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CC5(CCN(c6ncc7c(C)cc(=O)n(C8CCCC8)c7n6)CC5)C4)cc3)nc2c1
InChIKey: GCDVHXYXNPHYTC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 234.12 nM (pChEMBL 6.630000114440918)
Descriptors: MW 661.76, ALogP 4.88, HBA 10, HBD 1, PSA 135.54, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIKey: RWKFCBVEIIVNSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFUMP as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 3.96, HBA 6, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1nc2ccccc2s1
InChIKey: NJTXRMNNSUDISW-MFOYZWKCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins followed by substrate addition
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 434.5, ALogP 4.45, HBA 6, HBD 2, PSA 95.16, QED 0.46
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Positive allosteric modulation of human mGlu3 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in Hoechst 33342 fluorescence intensity using Hoechst 33342 as tracer preincubated for 30 mins followed by Hoechst 33342 addition and measured after 120 mins by fluorescence based analysis
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of NanoLuc-fused LIMK2 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: JSUNXOYZTNBLOP-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.67, ALogP 4.31, HBA 11, HBD 2, PSA 139.43, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes by UPLC-MS/MS analysis
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: QFYQTAXQJULRHY-DAQNBYSMSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) preincubated with compound for 10 mins followed by peptide substrate/SAM addition and measured after 4 hrs by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.58, ALogP 1.89, HBA 9, HBD 4, PSA 125.35, QED 0.35
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: FDFFSLHGOWSSAJ-WSFBOZKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of [125I] NDP-MSH from mouse MC4R expressed in HEK293 cells incubated for 60 mins by competitive radioligand binding assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 747.05, ALogP 2.95, HBA 7, HBD 6, PSA 152.71, QED 0.11
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CC5(CCN(c6ncc7c(C)cc(=O)n(C8CCCC8)c7n6)CC5)C4)cc3)nc2c1
InChIKey: GCDVHXYXNPHYTC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin)
Measurement: IC50 = 137.42 nM (pChEMBL 6.860000133514404)
Descriptors: MW 661.76, ALogP 4.88, HBA 10, HBD 1, PSA 135.54, QED 0.27
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIKey: RWKFCBVEIIVNSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using DiFUMP as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 3.96, HBA 6, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in HEK293 cells at 20 mV
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46721
Assay: Inhibition of OATP1A2 (unknown origin) transfected in human A-431 cells assessed as inhibition of SR101 uptake preincubated for 5 mins followed by SR101 addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of NanoLuc-fused LIMK1 (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: JSUNXOYZTNBLOP-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.67, ALogP 4.31, HBA 11, HBD 2, PSA 139.43, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes by UPLC-MS/MS analysis
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: QFYQTAXQJULRHY-DAQNBYSMSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) preincubated with compound for 10 mins followed by peptide substrate/SAM addition and measured after 4 hrs by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.58, ALogP 1.89, HBA 9, HBD 4, PSA 125.35, QED 0.35
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIKey: RWKFCBVEIIVNSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1-PTP domain (unknown origin) using DiFUMP as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 3.96, HBA 6, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human Kasumi 1 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: JSUNXOYZTNBLOP-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.67, ALogP 4.31, HBA 11, HBD 2, PSA 139.43, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes by UPLC-MS/MS analysis
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: QFYQTAXQJULRHY-DAQNBYSMSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) preincubated with compound for 10 mins followed by peptide substrate/SAM addition and measured after 4 hrs by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.58, ALogP 1.89, HBA 9, HBD 4, PSA 125.35, QED 0.35
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIKey: RWKFCBVEIIVNSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2-PTP domain (unknown origin) using DiFUMP as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 3.96, HBA 6, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of human mGlu7 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human MV4-11 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) transfected in human A-431 cells assessed as inhibition of DHPDS uptake preincubated for 5 mins followed by DHPDS addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: JSUNXOYZTNBLOP-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.67, ALogP 4.31, HBA 11, HBD 2, PSA 139.43, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by UPLC-MS/MS analysis
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: QFYQTAXQJULRHY-DAQNBYSMSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin) preincubated with compound for 10 mins followed by peptide substrate/SAM addition and measured after 4 hrs by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 473.58, ALogP 1.89, HBA 9, HBD 4, PSA 125.35, QED 0.35
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIKey: RWKFCBVEIIVNSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFUMP as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 3.96, HBA 6, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Positive allosteric modulation of human mGlu8 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human A549 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of OATP2B1 (unknown origin) transfected in human A-431 cells assessed as inhibition of pyranine uptake preincubated for 5 mins followed by pyranine addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by UPLC-MS/MS analysis
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGlu3 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human FaDu cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Reversal of ABCC1-mediated multidrug resistance in human NCI-H69AR cells assessed as increase in doxorubicin-mediated cytotoxicity incubated for 72 hrs in presence of doxorubicin by MTT assay
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by UPLC-MS/MS analysis
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human SK-OV-3 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T3U5
Assay: Reversal of ABCC10 (unknown origin) -mediated multidrug resistance transfected in human HEK293 MRP7 cells assessed as increase in paclitaxel-mediated cytotoxicity incubated for 68 hrs in presence of paclitaxel by MTT assay
Measurement: EC50 ~ 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by biochemical kinase binding assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant by biochemical kinase binding assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R by biochemical kinase binding assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Positive allosteric modulation of rat mGlu8 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT by biochemical kinase binding assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Positive allosteric modulation of mouse mGlu1 receptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFR alpha by biochemical kinase binding assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P97772
Assay: Positive allosteric modulation of mouse mGlu1 receptor
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFRA V561D mutant by biochemical kinase binding assay
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by manual patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFR beta by biochemical kinase binding assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP 3A4 (unknown origin) using midazolam as substrate preincubated with compound for 15 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP 2D6 (unknown origin) using dextromethorphan as substrate preincubated with compound for 15 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP 2C9 (unknown origin) using diclofenac as substrate preincubated with compound for 15 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) using phenacetin as substrate preincubated with compound for 15 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): C=C[C@H]1C[C@@]1(NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: ZRFUCHZHEHMLOA-LPCUMCRCSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 806.83, ALogP 6.82, HBA 9, HBD 7, PSA 236.05, QED 0.06
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1)C(=O)O
InChIKey: QUGRMDMKVCQLLE-MRVPVSSYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at GluN1/GluN2A (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 316.14, ALogP 1.62, HBA 3, HBD 4, PSA 108.21, QED 0.69
Compound (SMILES): O=C(O)C[C@H](CN1CCCC(F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: HESPXVHRPQPAAJ-OEXUWWALSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 510.65, ALogP 4.27, HBA 6, HBD 2, PSA 77.93, QED 0.52
Compound (SMILES): O=C(N[C@H]1CCCN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: BXRNKOUDNOCTTG-HTAPYJJXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 458.44, ALogP 2.35, HBA 4, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCCC(CNc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)C4)cc3)nc2c1
InChIKey: JXGUINYPHFVCIU-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 297.33 nM (pChEMBL 6.53000020980835)
Descriptors: MW 649.75, ALogP 5.1, HBA 10, HBD 2, PSA 144.33, QED 0.23
Compound (SMILES): CC(C)c1ccccc1-c1nc(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2occc2n1
InChIKey: GINUZTIDBRKXHH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 218.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 575.64, ALogP 8.05, HBA 7, HBD 0, PSA 69.21, QED 0.2
Compound (SMILES): O=C(NC1CC1)c1cncc(-c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: PNTJLHKKHNUGRG-QFIPXVFZSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 546.93, ALogP 4.04, HBA 5, HBD 4, PSA 120.42, QED 0.34
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cn(CC(F)(F)F)c1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: YHWVKALIVWYGPJ-MUUNZHRXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.51, ALogP 4.71, HBA 5, HBD 2, PSA 93.09, QED 0.4
Compound (SMILES): COc1ccc(COc2ccc(N)c(NC(C)=O)n2)cc1
InChIKey: IIZSYYYXRTYCCX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 13550 nM (pChEMBL 4.869999885559082)
Descriptors: MW 287.32, ALogP 2.21, HBA 5, HBD 2, PSA 86.47, QED 0.88
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1n[nH]c2cc(Br)ccc12
InChIKey: AKLFNVWECAMNAU-IEIRFRATSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.48, ALogP 4.41, HBA 4, HBD 4, PSA 98.91, QED 0.35
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1
InChIKey: AMBOYLXXROQMET-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 496.01, ALogP 4.54, HBA 8, HBD 1, PSA 82.88, QED 0.43
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)CC(=O)N3C[C@H](O)CN2CCc3ccccc3C2)CC1
InChIKey: GHQDQUVZNCZDTJ-RUZDIDTESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.59, ALogP 2.42, HBA 5, HBD 2, PSA 76.12, QED 0.69
Compound (SMILES): CCN(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIKey: IFXDRCBDKHSVIN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 416.4, ALogP 3.92, HBA 5, HBD 1, PSA 81.34, QED 0.7
Compound (SMILES): COc1ccc(Nc2nccc(Nc3nccs3)n2)cc1
InChIKey: DOBWUPLNYOTVMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 299.36, ALogP 3.43, HBA 7, HBD 2, PSA 71.96, QED 0.75
Compound (SMILES): CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CCC2)CC1
InChIKey: IWXAXHIQKHUHFY-HHHXNRCGSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.7, ALogP 3.18, HBA 5, HBD 2, PSA 93.19, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@H](C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C(C)(C)C)cc2)c1
InChIKey: AIPAHQDOJIORSH-RUZDIDTESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 589.06, ALogP 6.69, HBA 4, HBD 2, PSA 91.4, QED 0.31
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QEZFFSFUZGJEKZ-SQHAQQRYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 511.64, ALogP 4.71, HBA 6, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CN[C@@H](C)C(=O)O
InChIKey: VMFYLAQJWUJHCE-IMRHEYAYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 474.56, ALogP 4.67, HBA 6, HBD 2, PSA 89.91, QED 0.49