lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC1Cc2ccc(S(=O)(=O)O)cc2C1
InChIKey: YEEWPYLDOKFULS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 255.29, ALogP 0.54, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)c2cc(OC)ccc2OC)cc1
InChIKey: SFHIUFZIHXCGMY-SANMLTNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 546.62, ALogP 3.33, HBA 7, HBD 2, PSA 120.03, QED 0.22
Compound (SMILES): COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIKey: JZYOGESHSVPWRQ-VWLOTQADSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 576.65, ALogP 3.34, HBA 8, HBD 2, PSA 129.26, QED 0.2
Compound (SMILES): COc1ccc(OC)c(CCCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c1
InChIKey: RERGAMSFIXHAJL-VWLOTQADSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.58, ALogP 3.64, HBA 5, HBD 2, PSA 93.73, QED 0.36
Compound (SMILES): COc1ccc(OC)c(CCCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)c1
InChIKey: SKDZQFHFFDIJBJ-SFHVURJKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 398.46, ALogP 1.81, HBA 5, HBD 2, PSA 107.72, QED 0.56
Compound (SMILES): COc1ccc(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)c(O)c1
InChIKey: YFCBUPADOBVHOD-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain
Measurement: IC50 = 12990 nM (pChEMBL 4.889999866485596)
Descriptors: MW 488.54, ALogP 2.98, HBA 6, HBD 3, PSA 121.8, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: ARXNVORXDVFINX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 467.57, ALogP 4.08, HBA 6, HBD 0, PSA 74.39, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(CN5CCOCC5)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: DHFOGQJPFDAUEY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 536.65, ALogP 2.85, HBA 8, HBD 0, PSA 93.97, QED 0.46
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CN5CCOCC5)CC4)cc2)CC3)cc1
InChIKey: DCIYDOCFGAWFEH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 501.59, ALogP 2.55, HBA 7, HBD 1, PSA 102.92, QED 0.53
Compound (SMILES): COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CN5CCOCC5)CC4)cc2)CC3)cc1
InChIKey: MQGZRCWHRHRCSR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 483.57, ALogP 3.32, HBA 7, HBD 0, PSA 83.62, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1sc(NCCc2cccs2)nc1-c1ccco1
InChIKey: GHMVNUPBBMBPQG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.49, ALogP 5.35, HBA 6, HBD 1, PSA 55.13, QED 0.44
Compound (SMILES): O=C(c1ccccc1)c1sc(NCCCc2ccccc2)nc1-c1ccco1
InChIKey: VZEXLUMZSFKUJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 388.49, ALogP 5.68, HBA 5, HBD 1, PSA 55.13, QED 0.31
Compound (SMILES): CN(C)c1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: ZFPWYHVOECDVBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 6818 nM (pChEMBL 5.170000076293945)
Descriptors: MW 298.37, ALogP 3.7, HBA 5, HBD 0, PSA 46.34, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)c1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: HGFUXSJCWBETFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2798 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.47, ALogP 5.27, HBA 5, HBD 0, PSA 46.34, QED 0.43
Compound (SMILES): CN(Cc1ccco1)c1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: DKICFZCZJPNDET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.43, ALogP 4.86, HBA 6, HBD 0, PSA 59.48, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CNC1=O
InChIKey: QBXKIGHVYCRJPK-OALUTQOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 367.45, ALogP 1.24, HBA 4, HBD 4, PSA 104.45, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2ccccc2CNC1=O)N(C)C
InChIKey: XNYZNBPSFSIZKH-SFTDATJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 395.5, ALogP 1.84, HBA 4, HBD 3, PSA 81.67, QED 0.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: DGSVUCDQWMCAPS-XCZPVHLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 553.66, ALogP 2.75, HBA 5, HBD 5, PSA 140.55, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)OCc2ccccc2)C1=O
InChIKey: BGOKTINXYLZNSY-XCZPVHLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 243.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 554.65, ALogP 3.17, HBA 6, HBD 4, PSA 137.75, QED 0.25
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: DGSVUCDQWMCAPS-XTEPFMGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibition of electrically evoked ileum contraction by GPI test
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 553.66, ALogP 2.75, HBA 5, HBD 5, PSA 140.55, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccccc2)C1=O)N(C)C
InChIKey: AEPMYORXXJWXPR-VEEOACQBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 581.72, ALogP 3.35, HBA 5, HBD 4, PSA 117.77, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O
InChIKey: CRPZPOFLOPEEFP-FPOVZHCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 805.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 464.52, ALogP 1.51, HBA 5, HBD 5, PSA 148.75, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O)N(C)C
InChIKey: XTEHMRJXZGIECL-UPVQGACJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 6.64 nM (pChEMBL 8.180000305175781)
Descriptors: MW 492.58, ALogP 2.12, HBA 5, HBD 4, PSA 125.97, QED 0.4
Compound (SMILES): COc1cc(C)c(CCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: MYPQGCUDQYBJLG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.57, ALogP 4.49, HBA 7, HBD 4, PSA 121.19, QED 0.26
Compound (SMILES): CCCN1CCC(Oc2ccc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c2)CC1
InChIKey: HZGCLKXERMMKEB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 533.61, ALogP 4.94, HBA 8, HBD 4, PSA 130.42, QED 0.23
Compound (SMILES): CCCN1CCC(Oc2cc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c(OC)cc2Cl)CC1
InChIKey: GGQTUXCKDZGJDL-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Displacement of BODIPY TR-ADP from bovine GRK1 (1 to 535 residues) preincubated for 10 mins followed by compound addition and measured after 10 to 15 mins by fluorescence polarization displacement assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 568.05, ALogP 5.6, HBA 8, HBD 4, PSA 130.42, QED 0.19
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1
InChIKey: UMERSEDFPNHLEN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 554.06, ALogP 7.21, HBA 3, HBD 1, PSA 52.65, QED 0.27
Compound (SMILES): O=C(c1cccc2ccccc12)N(CCc1ccc(Cl)cc1)[C@H]1CC[C@H](O)CC1
InChIKey: SFLKPYFQQSLPMF-HZCBDIJESA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.94, ALogP 5.48, HBA 2, HBD 1, PSA 40.54, QED 0.61
Compound (SMILES): CCOC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1cccc2ccccc12)C1CCC2(CC1)OCCO2
InChIKey: BBJLFAYVLUMMBT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 522.04, ALogP 5.8, HBA 5, HBD 0, PSA 65.07, QED 0.37
Compound (SMILES): Cc1nc(-c2c(-c3ccc(O)cc3O)noc2C(F)(F)F)cs1
InChIKey: FYZLHMNCPBFJAV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.3, ALogP 4.2, HBA 6, HBD 2, PSA 79.38, QED 0.73
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIKey: HLSVAMGQMKPXOP-RISCZKNCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 356.51, ALogP 2.12, HBA 5, HBD 3, PSA 69.64, QED 0.59
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccccc1)C(=O)O
InChIKey: BWBMGYXXENMIJX-PWSUYJOCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.44, ALogP 2.06, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1cccc(N(C)C)c1)C(=O)O
InChIKey: FDUHSPNNKBMCGB-RISCZKNCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 2.12, HBA 5, HBD 3, PSA 69.64, QED 0.59
Compound (SMILES): C[C@H](CS)C(=O)N[C@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIKey: HLSVAMGQMKPXOP-BXUZGUMPSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 2.12, HBA 5, HBD 3, PSA 69.64, QED 0.59
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CCSCc1ccc(N(C)C)cc1)C(=O)O
InChIKey: OHBQNNCIMPPZGY-DOMZBBRYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.54, ALogP 2.51, HBA 5, HBD 3, PSA 69.64, QED 0.44
Compound (SMILES): CN(C)c1ccc(CSC[C@H](NC(=O)CS)C(=O)O)cc1
InChIKey: JQWOOYHQTRGTRB-LBPRGKRZSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.46, ALogP 1.49, HBA 5, HBD 3, PSA 69.64, QED 0.63
Compound (SMILES): COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(Cn5ccnc5C)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: VWXCZEUBFSGONS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 531.64, ALogP 3.72, HBA 8, HBD 0, PSA 99.32, QED 0.36
Compound (SMILES): COc1ccc(-n2nc(S(C)(=O)=O)c3c2C(=O)N(c2ccc(C4(CN5CCCC5=O)CC4)cc2)CC3)cc1
InChIKey: LETIREDJFXZCNR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 534.64, ALogP 3.14, HBA 7, HBD 0, PSA 101.81, QED 0.46
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(CN5CCCC5=O)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F
InChIKey: AREXQMSGCMMRND-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 499.57, ALogP 2.84, HBA 6, HBD 1, PSA 110.76, QED 0.54
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N)CC4)cc2)CC3)cc1
InChIKey: HBOGJEGPNNIKSN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 442.44, ALogP 4.05, HBA 5, HBD 1, PSA 73.38, QED 0.66
Compound (SMILES): O=C(c1ccccc1)c1sc(N(Cc2ccccc2)Cc2ccco2)nc1-c1ccco1
InChIKey: UXTNNVIYBQKXOL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 440.52, ALogP 6.43, HBA 6, HBD 0, PSA 59.48, QED 0.26
Compound (SMILES): CN(CCc1cccs1)c1nc(-c2ccco2)c(C(=O)c2ccccc2)s1
InChIKey: YNKWDHWPAYXFLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 394.52, ALogP 5.37, HBA 6, HBD 0, PSA 46.34, QED 0.4
Compound (SMILES): O=C(c1ccccc1)c1sc(N(CCc2cccs2)Cc2ccccc2)nc1-c1ccco1
InChIKey: CODZQUKWDQBJNQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.62, ALogP 6.94, HBA 6, HBD 0, PSA 46.34, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O
InChIKey: CRPZPOFLOPEEFP-PZJWPPBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 464.52, ALogP 1.51, HBA 5, HBD 5, PSA 148.75, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O)N(C)C
InChIKey: XTEHMRJXZGIECL-VWNXMTODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 492.58, ALogP 2.12, HBA 5, HBD 4, PSA 125.97, QED 0.4
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)n1
InChIKey: INFGJUQNPPGDNS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.48, ALogP 6.34, HBA 6, HBD 3, PSA 101.06, QED 0.29
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)cc2C)n1
InChIKey: ATRPQMWXVVIWMO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 491.48, ALogP 6.32, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: NACGODPXQGEECG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.52, ALogP 3.19, HBA 8, HBD 5, PSA 150.29, QED 0.24
Compound (SMILES): COc1cc(C)c(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: IKWHWJFNGWUVIJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 506.54, ALogP 3.5, HBA 8, HBD 5, PSA 150.29, QED 0.23
Compound (SMILES): COc1ccc(N(C)C(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: WLEKHBHSQHEZQU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 506.54, ALogP 3.22, HBA 8, HBD 4, PSA 141.5, QED 0.27
Compound (SMILES): COc1cc(C)c(N(C)C(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: ZUXJDKZUOTZPMQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 520.57, ALogP 3.52, HBA 8, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): CCN(CC)CC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21
InChIKey: ASLJKKCVGZGUQJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.61, ALogP 3.92, HBA 8, HBD 4, PSA 141.5, QED 0.23
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCCC1)CC2
InChIKey: QUMKTRJRHYFANK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 544.59, ALogP 3.68, HBA 8, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCC1)CC2
InChIKey: DUOSEXDXCYSSSZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 530.56, ALogP 3.29, HBA 8, HBD 4, PSA 141.5, QED 0.27
Compound (SMILES): C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-FQZPYLGXSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): COc1ccc2cccc(CCNC(=O)CN3CCCC3=O)c2c1
InChIKey: SCEQZMXPNMSSRD-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 326.4, ALogP 2.13, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CS(=O)(=O)NCCc1cccc2ccccc12
InChIKey: MQGUPLUYVSZGAC-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 249.33, ALogP 1.93, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): C=CCC(=O)NCCc1cccc2ccc(O)cc12
InChIKey: KXFDSFNLNANUGU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 255.32, ALogP 2.78, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): CCCCCCCCCC(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: SPSWDZHTRIEMAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 366.53, ALogP 3.58, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: DDFGJRFLAQJLCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by CO2 hydration assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 380.85, ALogP 1.89, HBA 4, HBD 2, PSA 98.49, QED 0.85
Compound (SMILES): O=C(c1csc2ccccc12)N(C1CCC2(CC1)OCCO2)C(CO)Cc1ccc(Cl)cc1
InChIKey: VTZPWCWJBVZCSF-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.03, ALogP 5.29, HBA 5, HBD 1, PSA 59, QED 0.52
Compound (SMILES): COC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIKey: KIAVXLCRALURJT-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.04, ALogP 5.47, HBA 6, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)C(=O)O
InChIKey: UFMKJQSKQYPPGV-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 471.98, ALogP 4.73, HBA 4, HBD 1, PSA 76.07, QED 0.63
Compound (SMILES): CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)c1noc(C)n1
InChIKey: RXLFSZALAMVPJJ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.03, ALogP 5.71, HBA 6, HBD 0, PSA 77.69, QED 0.41
Compound (SMILES): COc1ccc(N2C(/C=C/c3cccc(OC)c3O)=Nc3ccccc3C2O)cc1
InChIKey: JOXVMLYZPMYAQG-XNTDXEJSSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 ATPase activity in human MCF7 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.45, ALogP 4.66, HBA 6, HBD 2, PSA 74.52, QED 0.65
Compound (SMILES): Cc1cc(C#Cc2ccccc2/C=N/N2CCOC2=O)nc(N)n1
InChIKey: DAAUROFCVIRKRJ-YBFXNURJSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 by fluorescence polarization assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.34, ALogP 1.55, HBA 6, HBD 1, PSA 93.7, QED 0.67
Compound (SMILES): C[C@H](S)C(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIKey: DUGBMGNBJJXSSI-GWCFXTLKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.49, ALogP 1.87, HBA 5, HBD 3, PSA 69.64, QED 0.63
Compound (SMILES): C[C@@H](S)C(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIKey: DUGBMGNBJJXSSI-MFKMUULPSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.49, ALogP 1.87, HBA 5, HBD 3, PSA 69.64, QED 0.63
Compound (SMILES): CN(C)c1ccc(CSC[C@H](NC(=O)CCS)C(=O)O)cc1
InChIKey: RBYXCRIRYYLQCE-ZDUSSCGKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.49, ALogP 1.88, HBA 5, HBD 3, PSA 69.64, QED 0.6
Compound (SMILES): C[C@@H](CS)C(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIKey: HLSVAMGQMKPXOP-FZMZJTMJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.51, ALogP 2.12, HBA 5, HBD 3, PSA 69.64, QED 0.59
Compound (SMILES): CC(S)CC(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIKey: NWXSGAQNPXAQNF-IAXJKZSUSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 356.51, ALogP 2.26, HBA 5, HBD 3, PSA 69.64, QED 0.59
Compound (SMILES): CN(C)c1ccc(CSC[C@H](NC(=O)CCCS)C(=O)O)cc1
InChIKey: MOPOLVGSVDGSQU-AWEZNQCLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 2.27, HBA 5, HBD 3, PSA 69.64, QED 0.56
Compound (SMILES): CNC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: NANBNCUWDKHENL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 456.47, ALogP 4.31, HBA 5, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)C)CC4)cc2)CC3)cc1
InChIKey: BRWMTCCWQXNRTP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 470.5, ALogP 4.65, HBA 5, HBD 0, PSA 50.6, QED 0.54
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)CCO)CC4)cc2)CC3)cc1
InChIKey: LRSKVRNPSWCPGL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 500.52, ALogP 4.02, HBA 6, HBD 1, PSA 70.83, QED 0.53
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)CC(N)=O)CC4)cc2)CC3)cc1
InChIKey: SUUYGVZDOSDXKF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 513.52, ALogP 3.51, HBA 6, HBD 1, PSA 93.69, QED 0.52
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3)cc2C)n1
InChIKey: SNOXVTGWCWHMIO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 426.48, ALogP 5.33, HBA 6, HBD 3, PSA 101.06, QED 0.39
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2C)n1
InChIKey: FJEANKNQOKTYTP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 423.48, ALogP 5.3, HBA 7, HBD 3, PSA 100.64, QED 0.34
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)n1
InChIKey: RVZNLBVEAAIVDM-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.45, ALogP 4.99, HBA 7, HBD 3, PSA 100.64, QED 0.36
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c(C)c2)n1
InChIKey: MCUMGMYZZFHTMJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 423.48, ALogP 5.3, HBA 7, HBD 3, PSA 100.64, QED 0.34
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)Cn1ccnc1)CC2
InChIKey: VTRPSKIFOIGMRA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 541.55, ALogP 3.48, HBA 9, HBD 4, PSA 156.08, QED 0.23
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCOCC1)CC2
InChIKey: VMSXLNMNMRCQPD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560.59, ALogP 2.91, HBA 9, HBD 4, PSA 150.73, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCN(C(C)C)CC1)CC2
InChIKey: NYPPEWQPHYILTM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 601.69, ALogP 3.61, HBA 9, HBD 4, PSA 144.74, QED 0.23
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN(C)C)CC2
InChIKey: QSIOQQCLBORXLE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 532.58, ALogP 3.53, HBA 8, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN1CCOCC1)CC2
InChIKey: VEKQRWMLMKCRSW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 574.62, ALogP 3.3, HBA 9, HBD 4, PSA 150.73, QED 0.24
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN1CCN(C(C)C)CC1)CC2
InChIKey: IRAGSKPXCRLVGU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 615.71, ALogP 4, HBA 9, HBD 4, PSA 144.74, QED 0.21
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(CCN(C)C)CC2
InChIKey: CMLNDVFPCGBFGS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 504.57, ALogP 3.62, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c(C)c1C
InChIKey: ZHOGWCBNPGYLOR-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 244.32, ALogP 2.75, HBA 5, HBD 1, PSA 64.69, QED 0.66
Compound (SMILES): Cc1c2c(nc3sc4c(N)ncnc4c13)CCC2
InChIKey: KDVNYSFYFJOXEX-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 256.33, ALogP 2.62, HBA 5, HBD 1, PSA 64.69, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c(C)c1Cc1ccccc1
InChIKey: ARVFZPKMFCDHRI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.42, ALogP 4.03, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): Nc1ncnc2c1sc1nc(C3CC3)cc(C(F)(F)F)c12
InChIKey: CRXPAIPXKPBRLN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.3, ALogP 3.72, HBA 5, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccccc3)cc12
InChIKey: KOEWWBBSRQMABA-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.34, ALogP 3.49, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): CCOC(=O)c1cc2c(nc1C)sc1c(N)ncnc12
InChIKey: ORMANVRRAHMNDI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 2.31, HBA 7, HBD 1, PSA 90.99, QED 0.73
Compound (SMILES): COc1ccc2cccc(CC3=NC(=O)NC3=O)c2c1
InChIKey: PLQPYUHDARVGQP-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 268.27, ALogP 2.08, HBA 3, HBD 1, PSA 67.76, QED 0.93
Compound (SMILES): COc1ccc2cccc(CCN3CCOC3=O)c2c1
InChIKey: DIWHNASBHNCGIW-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 271.32, ALogP 2.84, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): COc1ccc2cccc(CCNC(=O)c3ccco3)c2c1
InChIKey: DNSSQNAGDRATRQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 295.34, ALogP 3.41, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): O=C(NCCc1cccc2ccc(O)cc12)c1ccco1
InChIKey: UQSFZCPSEJKXCF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 281.31, ALogP 3.11, HBA 3, HBD 2, PSA 62.47, QED 0.77
Compound (SMILES): CC(=O)NCCc1cccc2ccc(S(N)(=O)=O)cc12
InChIKey: VUCSLISILBVLDV-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity to human MT1 receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 292.36, ALogP 1.17, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)NCCc1cccc2ccc(O)cc12
InChIKey: VREDYJCWWJSOMK-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 287.36, ALogP 3.61, HBA 3, HBD 2, PSA 58.56, QED 0.91
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)CCc3ccc(OC)c(OC)c3)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: BTSZXDXHHITHKY-IHLOFXLRSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 564.7, ALogP 5, HBA 8, HBD 0, PSA 77.54, QED 0.3
Compound (SMILES): COCC(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIKey: LPZCIQFPQFGVNC-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 500.06, ALogP 5.94, HBA 5, HBD 0, PSA 48, QED 0.4
Compound (SMILES): CC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIKey: PYWMCEZVCPXRBD-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 498.04, ALogP 5.88, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): CN(C)CC(Cc1ccc(Cl)cc1)N(C(=O)c1cccc2ccccc12)C1CCC2(CC1)OCCO2
InChIKey: JPHDHYXYIFJMAG-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from C5a receptor in cAMP differentiated human U937 cells by filtration assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.07, ALogP 5.79, HBA 4, HBD 0, PSA 42.01, QED 0.41
Compound (SMILES): CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(Cc1ccc(Cl)cc1)CN(C)C
InChIKey: DJERTHKDACYGDN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5a receptor assessed as inhibition of C5a-induced elastase release in human neutrophils during degranulation preincubated 5 mins prior to C5a challenge using p-nitroanilide as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.07, ALogP 5.2, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)O
InChIKey: AWXMUVBCGJJEFI-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.43, ALogP 2.19, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Cl)cc1)C(=O)O
InChIKey: JAZLBAMIOMLJKI-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.89, ALogP 2.71, HBA 4, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O
InChIKey: ZMXGKCCFGMLSRA-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 392.34, ALogP 2.82, HBA 4, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(I)cc1)C(=O)O
InChIKey: XDWAJBYTDJKAAW-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.34, ALogP 2.66, HBA 4, HBD 3, PSA 66.4, QED 0.43
Compound (SMILES): Cc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: JACLNVPWBGMSHO-YPMHNXCESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 327.47, ALogP 2.36, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: GRJHSZYKCJKCBK-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 381.44, ALogP 3.07, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(NC(C)=O)CC4)cc2)CC3)cc1
InChIKey: DUQDIJYTIQADGM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 484.48, ALogP 4.23, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(NS(C)(=O)=O)CC4)cc2)CC3)cc1
InChIKey: COUKFHUANYJQKW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.53, ALogP 3.64, HBA 6, HBD 1, PSA 93.53, QED 0.54
Compound (SMILES): COC(=O)NC1(c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1
InChIKey: XVVSKPWRDRNARC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.48, ALogP 4.45, HBA 6, HBD 1, PSA 85.69, QED 0.56
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N(C)C(C)=O)CC4)cc2)CC3)cc1
InChIKey: OYEMXQYRDWOZNF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human coagulation factor 10a
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 498.51, ALogP 4.57, HBA 5, HBD 0, PSA 67.67, QED 0.52
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c(C)c2C)n1
InChIKey: MPWQFBOWINVMPU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 437.51, ALogP 5.61, HBA 7, HBD 3, PSA 100.64, QED 0.32
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: GGIPEVUWPMVPNG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.51, ALogP 6.15, HBA 7, HBD 3, PSA 100.64, QED 0.27
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3)c3ccccc23)n1
InChIKey: GOEHHWWOYYPDII-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.51, ALogP 6.17, HBA 6, HBD 3, PSA 101.06, QED 0.28
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4cccc(C)c4[nH]3)c3ccccc23)n1
InChIKey: NMQGVPMNRSWCJZ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.54, ALogP 6.45, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): Nc1ncnc2c1sc1ncccc12
InChIKey: IMEJWFYOEAPMPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): CNc1ncnc2c1sc1nc(C)cc(C)c12
InChIKey: KCEGJHHHRFIMJK-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.32, ALogP 2.9, HBA 5, HBD 1, PSA 50.7, QED 0.71