lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc(C(=O)O)co1)C[C@H]2c1ccc(C#N)cc1
InChIKey: KYEMYNPDGAAYFU-MHECFPHRSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 526.34, ALogP 3.99, HBA 7, HBD 1, PSA 130.98, QED 0.51
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3cccc(C(=O)O)c3o1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LDBCJZLJJWTVHF-RBTNQOKQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 576.4, ALogP 5.15, HBA 7, HBD 1, PSA 130.98, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1
InChIKey: NEQSWPCDHDQINX-MRXNPFEDSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.52, ALogP 3.85, HBA 5, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): COC(=O)C1=C(CCl)NC(C)=C(C#N)[C@H]1c1ccc(F)cc1Cl
InChIKey: HXMHWKPUYLJIJN-CQSZACIVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 355.2, ALogP 3.63, HBA 4, HBD 1, PSA 62.12, QED 0.66
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCn2cc(COc3cccc(C(=O)NS(=O)(=O)CCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c3)nn2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: WKAZZHJGDKTRMN-ZXOSBWISSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [111In]DOTA0,Tyr3]octreotide from SSTR2 receptor in rat AR42J cells
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 1843.14
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCn2cc(COc3cc(OCc4cn(CCCCCC(=O)N[C@H](Cc5ccccc5)C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](Cc6ccc(O)cc6)NC5=O)nn4)cc(C(=O)NS(=O)(=O)CCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c3)nn2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: TWMLVDNRHIIGAI-JQJNLWJRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [111In]DOTA0,Tyr3]octreotide from SSTR2 receptor in rat AR42J cells
Measurement: IC50 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 3071.61
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCn2cc(COc3cc(OCc4cn(CCCCCC(=O)N[C@H](Cc5ccccc5)C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](Cc6ccc(O)cc6)NC5=O)nn4)cc(C(=O)NCCOc4cc(OCCNC(=O)c5cc(OCc6cn(CCCCCC(=O)N[C@H](Cc7ccccc7)C(=O)N[C@H]7CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc8c[nH]c9ccccc89)NC(=O)[C@H](Cc8ccc(O)cc8)NC7=O)nn6)cc(OCc6cn(CCCCCC(=O)N[C@H](Cc7ccccc7)C(=O)N[C@H]7CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc8c[nH]c9ccccc89)NC(=O)[C@H](Cc8ccc(O)cc8)NC7=O)nn6)c5)cc(C(=O)NS(=O)(=O)CCNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)c4)c3)nn2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: UHBKNMMOFHSNFW-MIMMDTQKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [111In]DOTA0,Tyr3]octreotide from SSTR2 receptor in rat AR42J cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 5854.89
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCCCCn2cc(CO)nn2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: YDEWRIAYFFZKIW-VWLPVIBOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30680
Assay: Displacement of [111In]DOTA0,Tyr3]octreotide from SSTR2 receptor in rat AR42J cells
Measurement: IC50 = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 1230.48
Compound (SMILES): Cc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O)cc1C=O
InChIKey: FEYMFYAYPJQSKZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 300.27, ALogP 2.15, HBA 5, HBD 3, PSA 111.9, QED 0.59
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12
InChIKey: QXJYIGSXUBOSID-JZEMPJKHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 246.31, ALogP 2.37, HBA 3, HBD 0, PSA 38.83, QED 0.28
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3CCC[C@@H]12
InChIKey: PFGQZVWFUUWHOT-VOAKCMCISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 218.3, ALogP 2.85, HBA 2, HBD 0, PSA 26.3, QED 0.35
Compound (SMILES): C[C@H](c1ccccc1)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: XYVDMFWMULOJFV-IAOULYHDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.45, ALogP 4.83, HBA 4, HBD 2, PSA 67.15, QED 0.29
Compound (SMILES): C[C@@H](c1ccccc1)n1c(-c2cccc(/C=C/C(=O)NO)c2)nc2ccccc21
InChIKey: XYVDMFWMULOJFV-ZWKQNVPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.45, ALogP 4.83, HBA 4, HBD 2, PSA 67.15, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2C2CCCNC2)c1)NO
InChIKey: LBMJNOLLIDNOEK-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.43, ALogP 3.15, HBA 5, HBD 3, PSA 79.18, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2[C@@H]2CCCNC2)c1)NO
InChIKey: LBMJNOLLIDNOEK-SXSDINLZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.43, ALogP 3.15, HBA 5, HBD 3, PSA 79.18, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc(-c2nc3ccccc3n2[C@H]2CCCNC2)c1)NO
InChIKey: LBMJNOLLIDNOEK-DVQDXYAYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.43, ALogP 3.15, HBA 5, HBD 3, PSA 79.18, QED 0.38
Compound (SMILES): O=C(NCC1(O)CCC(F)(F)CC1)c1cc(-c2ncc(F)cn2)ccc1Cl
InChIKey: KKZWAGTUJSFJEL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.8, ALogP 3.61, HBA 4, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): O=C(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O
InChIKey: XZINREBMYQRVSH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS after 10 mins using [14C]IPP as substrate by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.18, ALogP -0.17, HBA 5, HBD 4, PSA 132.36, QED 0.57
Compound (SMILES): O=c1c(Br)c(OCc2ccccc2)ccn1Cc1ccccc1
InChIKey: VBZTXJCTVYBOKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 370.25, ALogP 4.24, HBA 3, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: WPIFRGDKXSWKPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 350.38, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.74
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cc1
InChIKey: XCYGTFKOOGNUMR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 350.38, ALogP 1.83, HBA 7, HBD 2, PSA 107.95, QED 0.74
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3[N+](=O)[O-])ncc1CC2
InChIKey: GXNUDSNBBQOPIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 365.35, ALogP 1.73, HBA 8, HBD 2, PSA 141.86, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cccc([N+](=O)[O-])c3)ncc1CC2
InChIKey: PWURWOZBUAQZAZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.35, ALogP 1.73, HBA 8, HBD 2, PSA 141.86, QED 0.53
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc([N+](=O)[O-])cc3)ncc1CC2
InChIKey: RNNCVRNBQXSBEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.35, ALogP 1.73, HBA 8, HBD 2, PSA 141.86, QED 0.53
Compound (SMILES): Cc1cc(N2CCN(CC#N)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: BKRADANXACAJKT-HSZRJFAPSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 518.02, ALogP 3.67, HBA 7, HBD 4, PSA 124.07, QED 0.28
Compound (SMILES): Cc1cc(N2CCN(CCC#N)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VVIPLSCLYCWUQT-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 532.05, ALogP 4.06, HBA 7, HBD 4, PSA 124.07, QED 0.27
Compound (SMILES): COCCN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: UQNVJOYCOQUVLD-XMMPIXPASA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.06, ALogP 3.79, HBA 7, HBD 4, PSA 109.51, QED 0.26
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIKey: AXNDBMRMCLBYRQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 371.84, ALogP 4.14, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCNC(=O)C3)nc12
InChIKey: KGOFUSVXUVEEPT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 465.44, ALogP 1.44, HBA 10, HBD 2, PSA 122.98, QED 0.48
Compound (SMILES): O=c1ccc2c([C@@H](O)CNC3Cc4ccccc4C3)ccc(O)c2[nH]1
InChIKey: HHEMVSCLLFFBQM-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response after 30 mins
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 336.39, ALogP 2.02, HBA 4, HBD 4, PSA 85.35, QED 0.59
Compound (SMILES): CC(C)c1ccc(Nc2nc(N)nc3[nH]c(Cc4ccc(Cl)cc4Cl)cc23)cc1
InChIKey: OYHNIEXIHBTFGE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in human U251 cells after 10 mins by FLISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.35, ALogP 6.3, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): CC(C)c1ccccc1Nc1nc(N)nc2[nH]c(Cc3ccc(Cl)cc3Cl)cc12
InChIKey: GEWZCPIATCKFBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in human A431 cells after 10 mins by FLISA
Measurement: IC50 = 96400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 426.35, ALogP 6.3, HBA 4, HBD 3, PSA 79.62, QED 0.35
Compound (SMILES): O=C(O)COc1cccc(/C=c2\sc3n(c2=O)C(c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1
InChIKey: AJSBLCPCJCLSBU-JLPGSUDCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 494.57, ALogP 3.78, HBA 6, HBD 1, PSA 80.89, QED 0.46
Compound (SMILES): O=C(O)COc1cccc(/C=c2\sc3n(c2=O)C(c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)c1
InChIKey: GMFVVJTWDJHAJG-OYKKKHCWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 512.56, ALogP 3.92, HBA 6, HBD 1, PSA 80.89, QED 0.44
Compound (SMILES): O=C(O)COc1cccc(/C=c2\sc3n(c2=O)C(c2cccc4ccccc24)C2=C(N=3)c3ccccc3CC2)c1
InChIKey: WNGODDOYVDPJJV-VEILYXNESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 544.63, ALogP 4.94, HBA 6, HBD 1, PSA 80.89, QED 0.34
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3ccc(C(=O)O)cc3o1)C[C@H]2c1ccc(C#N)cc1
InChIKey: YJPXVQLGBKABGV-RBTNQOKQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 576.4, ALogP 5.15, HBA 7, HBD 1, PSA 130.98, QED 0.33
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3cc(C(=O)O)ccc3o1)C[C@H]2c1ccc(C#N)cc1
InChIKey: ADBMUKYDRHZIQJ-RBTNQOKQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 576.4, ALogP 5.15, HBA 7, HBD 1, PSA 130.98, QED 0.33
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3cccc(C(=O)O)c3s1)C[C@H]2c1ccc(C#N)cc1
InChIKey: VUXOQFRVHLWQSW-RBTNQOKQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 592.46, ALogP 5.61, HBA 7, HBD 1, PSA 117.84, QED 0.31
Compound (SMILES): NC(Cc1nonc1O)C(=O)O
InChIKey: LSAPTLMISILBOS-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 173.13, ALogP -1.27, HBA 6, HBD 3, PSA 122.47, QED 0.52
Compound (SMILES): NC(CCc1nonc1O)C(=O)O
InChIKey: NIIZJWKMASWSHZ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 187.16, ALogP -0.88, HBA 6, HBD 3, PSA 122.47, QED 0.56
Compound (SMILES): NC(CCCc1nonc1O)C(=O)O
InChIKey: JYPYAECWCSLQCE-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat iGluR2 receptor expressed in Sf9 cells baculovirus system after 1 to 2 hrs by liquid scintillation counting
Measurement: Ki = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 201.18, ALogP -0.49, HBA 6, HBD 3, PSA 122.47, QED 0.59
Compound (SMILES): C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-CYBMUJFWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in spontaneously beating guinea pig atrium
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 313.41, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)c1ccccc1
InChIKey: NTHUVTORAXKPJS-ZDUSSCGKSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in spontaneously beating guinea pig atrium
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.41, ALogP 2.18, HBA 3, HBD 4, PSA 93.66, QED 0.36
Compound (SMILES): C[C@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-CYBMUJFWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in spontaneously beating guinea pig atrium
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): C[C@@H](CC(=O)NC(=N)NCCCc1c[nH]cn1)C1CCCCC1
InChIKey: GVGOZYJHWUIVHV-ZDUSSCGKSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in spontaneously beating guinea pig atrium
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 319.45, ALogP 2.59, HBA 3, HBD 4, PSA 93.66, QED 0.35
Compound (SMILES): COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)COC2=O)cc1OC
InChIKey: NSERFLUCMWRPGI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 386.4, ALogP 3.2, HBA 7, HBD 0, PSA 72.45, QED 0.68
Compound (SMILES): COc1cc(C(=O)N(C)C)cc(C=O)c1C(=O)c1c(C)cccc1O
InChIKey: ZHESVBGIZQSOLH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 341.36, ALogP 2.45, HBA 5, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): O=C1OC[C@H](Cc2ccccc2)[C@H]1Cc1cccc(O)c1
InChIKey: RLFABAIDHKVKQV-DOTOQJQBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 282.34, ALogP 2.97, HBA 3, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(F)c3)ccc2CCC(=O)O)c1
InChIKey: JZCWPRMKQDJDBN-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.6, ALogP 6.56, HBA 3, HBD 2, PSA 75.63, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3Cl)ccc2CCC(=O)O)c1
InChIKey: MXQJLUASAXQHCM-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(Cl)c3)ccc2CCC(=O)O)c1
InChIKey: VSONIJBYVAGXHF-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 508.06, ALogP 7.07, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3C)ccc2CCC(=O)O)c1
InChIKey: PUQCPIMXFYPCIE-MUUNZHRXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.64, ALogP 6.73, HBA 3, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): CN1CCCC(n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: ABIUFIYFFWDIDH-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.46, ALogP 3.49, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: ABIUFIYFFWDIDH-IENJSVCTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 376.46, ALogP 3.49, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CN1CCC[C@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: ABIUFIYFFWDIDH-DXRVJIQQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.46, ALogP 3.49, HBA 5, HBD 2, PSA 70.39, QED 0.42
Compound (SMILES): CCN1CCCC(n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: RILOBLOUHFZQRQ-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.49, ALogP 3.88, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: RILOBLOUHFZQRQ-JXOMPUQVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.49, ALogP 3.88, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): O=c1c(Br)c(OCc2ccccc2)cnn1Cc1ccccc1
InChIKey: FXJLZJCKUOCPNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.23, ALogP 3.63, HBA 4, HBD 0, PSA 44.12, QED 0.69
Compound (SMILES): O=c1c(Br)c(OCc2ccccc2)cnn1-c1ccccc1
InChIKey: CCDWOIBKFPNCRK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 357.21, ALogP 3.57, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): O=c1c(Br)c(OCc2ccc(F)cc2F)cnn1-c1ccccc1
InChIKey: ZEXRGPFUNNTNAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 393.19, ALogP 3.85, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): Cc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: OXPLZKSKLWBEIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.38, ALogP 2.13, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CSc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: UNZVQIJLQQYQLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 366.45, ALogP 2.54, HBA 7, HBD 2, PSA 98.72, QED 0.69
Compound (SMILES): CNc1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: QXAKKDDDYAESLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.4, ALogP 1.86, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3F)ncc1CC2
InChIKey: OYDGHJTZNAFKAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of Plk2 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 338.35, ALogP 1.96, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): CC(C)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: ANAAVHLLZPPWCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of Plk3 assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 362.44, ALogP 2.94, HBA 6, HBD 2, PSA 98.72, QED 0.74
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1ccccc1
InChIKey: IYVMAGZCVKXLCR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.41, ALogP 3.35, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1ccccc1Cl
InChIKey: HIZFUSLDAAYNLL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.85, ALogP 4, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): COc1ccccc1CNC(=O)Cc1c(C)nn(-c2ccccc2)c1C
InChIKey: WQPSEKOKWUVSDM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.43, ALogP 3.36, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1ccc(Cl)cc1Cl
InChIKey: HEAWUZAVPOYLLB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 388.3, ALogP 4.65, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1cccc(Cl)c1Cl
InChIKey: YSAFVMOTIWECLN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 388.3, ALogP 4.65, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cc1cc2c(cc1C)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: PWAAGHQFYYZZAX-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response after 30 mins
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 364.45, ALogP 2.64, HBA 4, HBD 4, PSA 85.35, QED 0.57
Compound (SMILES): CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: QZZUEBNBZAPZLX-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 392.5, ALogP 3.15, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): CCCc1cc2c(cc1CCC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: JSWUQIWMTVFTTB-DEOSSOPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response after 30 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.55, ALogP 3.93, HBA 4, HBD 4, PSA 85.35, QED 0.44
Compound (SMILES): CCCCc1cc2c(cc1CCCC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2
InChIKey: UNLNIGPGPUPLDO-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal strip assessed as inhibition of electrically-induced bronchocontractile response after 30 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.61, ALogP 4.71, HBA 4, HBD 4, PSA 85.35, QED 0.36
Compound (SMILES): Cc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)nc(N)nc2[nH]1
InChIKey: KMDRWXNIHZDMQA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 expressed in human A431 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.3, ALogP 4.95, HBA 4, HBD 3, PSA 79.62, QED 0.45
Compound (SMILES): COc1ccc(OC)c(Cc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)c1
InChIKey: SMXAGMTVWRGJRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in human U251 cells after 10 mins by FLISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 454.33, ALogP 4.65, HBA 6, HBD 3, PSA 98.08, QED 0.39
Compound (SMILES): Cc1ccccc1Cc1cc2c(Nc3cccc(Br)c3)ncnc2[nH]1
InChIKey: YBAKNSGHVALZHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in human U251 cells after 10 mins by FLISA
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 393.29, ALogP 5.36, HBA 3, HBD 2, PSA 53.6, QED 0.49
Compound (SMILES): O=C(O)COc1cccc(/C=c2\sc3n(c2=O)C(c2ccco2)C2=C(N=3)c3ccccc3CC2)c1
InChIKey: SLWFEMLMFGRIMJ-HMAPJEAMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 484.53, ALogP 3.38, HBA 7, HBD 1, PSA 94.03, QED 0.47
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1C(OC)C2
InChIKey: QZXJLSBLISAQFO-YSMPRRRNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.62, ALogP 3.94, HBA 8, HBD 1, PSA 99.35, QED 0.37
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccc(OCc3ccccc3)cc1CC2
InChIKey: ROUBQZIVZZVTBE-MZFJOGFUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 630.72, ALogP 5.37, HBA 8, HBD 1, PSA 99.35, QED 0.24
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C\c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccc(OC(=O)c3ccccc3-c3ccccc3)cc1CC2
InChIKey: UUOJGXVBDRDQAJ-RHKOWXKBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 720.8, ALogP 6.68, HBA 9, HBD 1, PSA 116.42, QED 0.13
Compound (SMILES): O=C(O)COc1cccc(/C=c2\sc3n(c2=O)C(c2cccc(F)c2)C2=C(N=3)/C(=C/c3cccc(F)c3)CCC2)c1
InChIKey: ODOQDNXIJAFGSJ-YGEHEYBYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.62, ALogP 5.22, HBA 6, HBD 1, PSA 80.89, QED 0.34
Compound (SMILES): COc1ccccc1C1C=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC(=O)O)c3)c(=O)n21
InChIKey: HJBYPKWRIPZYTF-MYYYXRDXSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of human Bcl-XL
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 498.56, ALogP 3.47, HBA 7, HBD 1, PSA 90.12, QED 0.42
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1nc3ccc(C(=O)O)cc3s1)C[C@H]2c1ccc(C#N)cc1
InChIKey: XEAGJVYARBZHQL-RBTNQOKQSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 592.46, ALogP 5.61, HBA 7, HBD 1, PSA 117.84, QED 0.31
Compound (SMILES): CNc1ccccc1C(=O)/N=C(\N)Nc1nc(C)c2ccccc2n1
InChIKey: CNEIENPNCYIKIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 334.38, ALogP 2.55, HBA 4, HBD 3, PSA 105.29, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(=O)[nH]c(Nc3ccccc3)n2)cc1OC
InChIKey: QGDVJEIIAUKMBX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.35, ALogP 3.2, HBA 5, HBD 2, PSA 76.24, QED 0.75
Compound (SMILES): Cc1cccc(O[C@H](C)C(=O)Nc2nc(-c3ccccc3)n[nH]2)c1
InChIKey: KQPUYOYQNCUUHA-CYBMUJFWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): COc1ccc2c(c1)oc1c(-c3ccncc3)c(C#N)c(N)c(C#N)c12
InChIKey: MLEPCUGXUOCQMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 340.34, ALogP 3.98, HBA 6, HBD 1, PSA 108.86, QED 0.55
Compound (SMILES): Cn1cc2c(N)nc(-c3ccccc3)nc2n1
InChIKey: LJGRGJTVEJEIDI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 225.25, ALogP 1.61, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): Cn1cc2c(NC(=O)c3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: QFBYVTZHJZITCY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 329.36, ALogP 3.28, HBA 5, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(C)cc23)cc1
InChIKey: YEHUDYLWUFJTMH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 359.39, ALogP 3.29, HBA 6, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): Cn1cc2c(NC(=O)c3cccc(Cl)c3)nc(-c3ccccc3)nc2n1
InChIKey: FEQIWODQYSWOIJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 363.81, ALogP 3.94, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in spontaneously beating guinea pig atrium
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@@H](C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-GFCCVEGCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in spontaneously beating guinea pig atrium
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@H](C)c1ccccc1
InChIKey: QFKNUCVKOWGNCX-LBPRGKRZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in spontaneously beating guinea pig atrium
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 359.5, ALogP 2.8, HBA 5, HBD 4, PSA 103.89, QED 0.35
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)CC(C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in spontaneously beating guinea pig atrium
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): Cc1nc(N)sc1CCCNC(=N)NC(=O)C[C@@H](C)C1CCCCC1
InChIKey: WWEBJYNVUIMDCZ-GFCCVEGCSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in spontaneously beating guinea pig atrium
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.55, ALogP 3.21, HBA 5, HBD 4, PSA 103.89, QED 0.34
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IXPHHHSWTVEWTP-VWUQPSBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu opioid receptor in Swiss albino mouse ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.52, ALogP 3.66, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): CCO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: WODXETJFEXXYQL-AEXPAKOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu opioid receptor in Swiss albino mouse ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 395.54, ALogP 4.05, HBA 4, HBD 1, PSA 41.93, QED 0.77
Compound (SMILES): CCCO[C@]12C=C[C@@]3(C[C@@H]1C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: SIYPUCVGBZTYPW-KNLIIKEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mu opioid receptor in Swiss albino mouse ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: EC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.57, ALogP 4.44, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1ccccc1OCc1ccc(CCC(=O)O)c(C(=O)N[C@H](CC(C)C)c2cc(C)cc(C)c2)c1
InChIKey: QZNQZQBZJIZFSU-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 503.64, ALogP 6.43, HBA 4, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cccc(C#N)c3)ccc2CCC(=O)O)c1
InChIKey: RTNUVYOOKJGYIN-GDLZYMKVSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.62, ALogP 6.29, HBA 4, HBD 2, PSA 99.42, QED 0.32
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(F)cc3F)ccc2CCC(=O)O)c1
InChIKey: ANXDYLMRCATVOP-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIKey: WJWSOMYLMUTCOD-HHHXNRCGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 509.59, ALogP 6.7, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CCN1CCC[C@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1
InChIKey: RILOBLOUHFZQRQ-HYSAVQALSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 390.49, ALogP 3.88, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCN1CCOCC1
InChIKey: ARMZVBSGMUBKGW-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.52, ALogP 3.38, HBA 6, HBD 2, PSA 79.62, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1CCc1ccccc1
InChIKey: ZKDXRRPJVSHVTP-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.52, ALogP 5.29, HBA 4, HBD 2, PSA 67.15, QED 0.24
Compound (SMILES): Cc1c(-c2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCCN(C)C1
InChIKey: OMPKMRAERQQDRQ-DGXIYAMASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.53, ALogP 4.31, HBA 5, HBD 2, PSA 70.39, QED 0.37
Compound (SMILES): O=c1c(Br)c(OCc2ccccc2)cnn1-c1c(Cl)cccc1Cl
InChIKey: SJAZMLMFPUHDMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 426.1, ALogP 4.88, HBA 4, HBD 0, PSA 44.12, QED 0.6
Compound (SMILES): O=c1c(Br)c(NCc2ccccc2)cnn1-c1c(Cl)cccc1Cl
InChIKey: CSIAPGGZHAGSRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 425.11, ALogP 4.91, HBA 4, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): O=c1c(Br)c(OCCc2ccccc2)cnn1-c1c(Cl)cccc1Cl
InChIKey: YIDQCZHFSBKGQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 440.12, ALogP 4.92, HBA 4, HBD 0, PSA 44.12, QED 0.57
Compound (SMILES): O=c1c(Br)c(NCCc2ccccc2)cnn1-c1c(Cl)cccc1Cl
InChIKey: ZGZNFMTZGJAQMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 439.14, ALogP 4.96, HBA 4, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): O=c1c(Br)c(OCc2ccc(F)cc2)cnn1-c1c(Cl)cccc1Cl
InChIKey: RIILTAOWWUWTQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 444.09, ALogP 5.02, HBA 4, HBD 0, PSA 44.12, QED 0.57
Compound (SMILES): COC(=O)c1ccccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIKey: IUMSYMLFJDPWFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.39, ALogP 1.6, HBA 8, HBD 2, PSA 125.02, QED 0.66
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3C(N)=O)ncc1CC2
InChIKey: AMVGWQXCPUQNTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 2076 nM (pChEMBL 5.679999828338623)
Descriptors: MW 363.38, ALogP 0.92, HBA 7, HBD 3, PSA 141.81, QED 0.63
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3S(N)(=O)=O)ncc1CC2
InChIKey: YLYRUFVSUXSETO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 3733 nM (pChEMBL 5.429999828338623)
Descriptors: MW 399.44, ALogP 0.47, HBA 8, HBD 3, PSA 158.88, QED 0.57
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3-c3ccccc3)ncc1CC2
InChIKey: HHVNOYWPFOOKTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of GST-tagged PLK1 expressed in H5 insect cells assessed as [33P]gamma-ATP incorporation into substrate after 60 mins by gamma counting
Measurement: IC50 = 1565 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.45, ALogP 3.49, HBA 6, HBD 2, PSA 98.72, QED 0.55