lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccccc2)n1
InChIKey: QMCGWRVMZPNHKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 327.39, ALogP 4.24, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: SZWKGOZKRMMLAJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at human RARbeta ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21
InChIKey: QCKWKKZGPZWWFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 494.47, ALogP 5.82, HBA 3, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: CVJYJKRPDVXLEY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 494.42, ALogP 5.15, HBA 4, HBD 1, PSA 52.65, QED 0.38
Compound (SMILES): CNC(=O)C(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C)C(C)C
InChIKey: MHKGHZGLNHGIDZ-UFYCRDLUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 538.59, ALogP 1.53, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): COc1cc(OC)c2cc(-c3ccncc3)cnc2c1
InChIKey: HBXDLZBPKJEWHZ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1ccc(CNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccccc3)n2)cc1
InChIKey: YLSFSAKXSQLGSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 433.52, ALogP 5.82, HBA 5, HBD 2, PSA 75.72, QED 0.34
Compound (SMILES): Nc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccccc2)n1
InChIKey: GOUYNVPPUCUZSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 313.36, ALogP 3.78, HBA 4, HBD 2, PSA 80.48, QED 0.6
Compound (SMILES): Fc1ccc(-c2[nH]c(C3CCNCC3)nc2-c2ccncc2)cc1
InChIKey: IXHWMGAFLNPNII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 322.39, ALogP 3.74, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): Fc1ccc(-c2[nH]c(C3CCCCC3)nc2-c2ccncc2)cc1
InChIKey: VPVLUCZRDCBSCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 321.4, ALogP 5.33, HBA 2, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: SXQLWNOERMLQGM-VBKFSLOCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.99, ALogP 4.21, HBA 6, HBD 4, PSA 115.04, QED 0.32
Compound (SMILES): CCN1CCN(C(=O)c2cc(C)c(/C=C3\C(=O)Nc4ncnc(Nc5ccc(F)c(Cl)c5)c43)[nH]2)CC1
InChIKey: IKPVHBRKTATKGA-VBKFSLOCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 509.97, ALogP 3.92, HBA 6, HBD 3, PSA 106.25, QED 0.45
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.22, ALogP -0.71, HBA 5, HBD 2, PSA 84.32, QED 0.65
Compound (SMILES): COC(=O)[C@@H]1CCCN1Cc1ccc(CN2CCN(c3ccccc3OC)CC2)s1
InChIKey: WSVLBNNZDIDXTO-NRFANRHFSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.59, ALogP 3.22, HBA 7, HBD 0, PSA 45.25, QED 0.63
Compound (SMILES): O=C(N[C@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VBBJIIXIIXRQOK-PGRDOPGGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 567.57, ALogP 3.29, HBA 10, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): O=C(N[C@H]1CS(=O)(=O)CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XBPFVZLERGRBPY-PGRDOPGGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.17
Compound (SMILES): O=C(N[C@H]1CCCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MDRQBBNTQCZOBR-WMZHIEFXSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 549.53, ALogP 3.73, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC(C)(C)C)sc2c1
InChIKey: FIVXJBFMVDAATB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 416.93, ALogP 5.43, HBA 4, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): Cc1cc(C(=O)N2CCN(C)CC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: FNFNGVSJMJREKW-PTNGSMBKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.95, ALogP 3.53, HBA 6, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): O=C(NCc1ccco1)c1ccc([N+](=O)[O-])o1
InChIKey: ZGMGSSRLZJYOKH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.18, ALogP 1.71, HBA 5, HBD 1, PSA 98.52, QED 0.64
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: YDRFQAANTRDVRU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 639.71, ALogP 6.62, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCCCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: HNCXDNKKOJCVCN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 667.77, ALogP 7.4, HBA 4, HBD 2, PSA 64.68, QED 0.22
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: AHXRAUZDJFQCSL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells
Measurement: Ki = 2068 nM (pChEMBL 5.679999828338623)
Descriptors: MW 611.66, ALogP 5.84, HBA 4, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ZEOHVQFWFVMPGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0.5 nM [3H]-paroxetine binding
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CO)cs2)CC1
InChIKey: FHHPURZYJUQVBM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 346.5, ALogP 3.35, HBA 5, HBD 1, PSA 35.94, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(O)c(OC)c(O)c3)[nH]c2n(CCC)c1=O
InChIKey: MMJYQLHNQCSWJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 374.4, ALogP 1.79, HBA 8, HBD 3, PSA 122.37, QED 0.6
Compound (SMILES): NS(=O)(=O)C(F)(F)F
InChIKey: KAKQVSNHTBLJCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 by thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 149.09, ALogP -0.21, HBA 2, HBD 1, PSA 60.16, QED 0.52
Compound (SMILES): O=C1Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2/C1=C/c1ccc(C(=O)NCCN2CCOCC2)[nH]1
InChIKey: YXYOPRGOSTYKLY-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 511.95, ALogP 2.9, HBA 7, HBD 4, PSA 124.27, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1
InChIKey: IGPCTLTXCPFDIO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 367.31, ALogP 3.84, HBA 4, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(C=O)s2)CC1
InChIKey: NZGIGUXZZCUKJN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 316.43, ALogP 2.89, HBA 5, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)s2)CC1
InChIKey: INRFQTYFEDZXNB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.61, ALogP 4.37, HBA 5, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(N)=O)C(C)(C)C)[C@H](C)N(O)C=O
InChIKey: ZWYFAUSBUXUGKC-QJPTWQEYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 315.41, ALogP 0.9, HBA 4, HBD 3, PSA 112.73, QED 0.35
Compound (SMILES): O=C(N[C@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-PGRDOPGGSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): C(=C/c1ccccn1)\c1ccccn1
InChIKey: HKEOCEQLCZEBMK-BQYQJAHWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 182.23, ALogP 2.65, HBA 2, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O
InChIKey: BGNATPVKWHRROW-QLFBSQMISA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.56, ALogP 2.9, HBA 6, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c1C
InChIKey: DYAPCMBXNXESMW-ATVHPVEESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 526.02, ALogP 4.52, HBA 6, HBD 4, PSA 115.04, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
InChIKey: ZJSOFJRIJVTWTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Compound was tested for the inhibition of binding of [3H]N-Methyl-scopolamine to mmuscarinic acetylcholine receptor M3 of transfected rat A9L cells
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 484.56, ALogP 2.49, HBA 6, HBD 2, PSA 97.88, QED 0.58
Compound (SMILES): CCC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
InChIKey: BRBJBKGSGUBGLP-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Mus musculus
UniProt: Q9CWJ9
Assay: Concentration inhibiting AICAR formyltransferase enzyme of Lactobacillus casei
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): CCCOC(=O)Oc1nc(-c2ccccc2)sc1CCC
InChIKey: HLDFRGGMHXZOIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of 5-lipoxygenase (5-lo) in human whole blood (HWBL)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.4, ALogP 4.69, HBA 5, HBD 0, PSA 48.42, QED 0.73
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21
InChIKey: JHZHWAOFJSCIEJ-XHPQRKPJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 602.7, ALogP 4.41, HBA 8, HBD 4, PSA 129.2, QED 0.18
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c21
InChIKey: MDCWIVYFXQKDOP-HAHDFKILSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 560.62, ALogP 4.22, HBA 8, HBD 3, PSA 130.06, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21
InChIKey: CBRVEUABHHKTIL-ULJHMMPZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 559.63, ALogP 4.82, HBA 7, HBD 3, PSA 117.17, QED 0.26
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
InChIKey: RVERDNBQXIQXID-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 587.41, ALogP 7.54, HBA 5, HBD 1, PSA 51.16, QED 0.24
Compound (SMILES): CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(N)c2c1
InChIKey: MBAXRIPJWOAPEZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase assayed spectrophotometrically at 340 nM
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 452.47, ALogP 1.48, HBA 8, HBD 5, PSA 184.76, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: MHGTZHZAQAFNNE-DUQWPARQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Tested for the biological activity and selectivity against NK-3 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 936.19, ALogP 0.14, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: WGEKOVQGZROQRH-FVXJUOQQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Tested for the biological activity and selectivity against NK-3 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 951.16, ALogP -1.91, HBA 11, HBD 10, PSA 331.5, QED 0.04
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)N(C)c2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: VZVRWQGDDKSERZ-LGMDPLHJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 540, ALogP 3.23, HBA 7, HBD 3, PSA 115.48, QED 0.39
Compound (SMILES): CCCc1c(OCc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc(C(=O)c2ccccc2)c1O
InChIKey: XEODKJBBFMCWBV-HAHDFKILSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was evaluated for the inhibition of cathepsin D at an enzyme level of 50 ng/mL
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.62, ALogP 5.64, HBA 6, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): O=C(O)c1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIKey: TUHBNHWTGOEXHH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.79, ALogP 2.2, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): O=C(O)c1cccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)c1
InChIKey: PMIJCLCSCJKOIS-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.79, ALogP 2.2, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): Nc1nc(N)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: RUGCGRLQNAZXOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase assayed spectrophotometrically at 340 nM
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 466.45, ALogP 1.01, HBA 8, HBD 5, PSA 201.83, QED 0.27
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: OLURIASFBDWIAK-VBKFSLOCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 525.97, ALogP 3.2, HBA 7, HBD 4, PSA 124.27, QED 0.35
Compound (SMILES): Cc1cc(C(=O)N2CC(C)NC(C)C2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: WVDAQTVGUQLXLW-PXNMLYILSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 509.97, ALogP 3.96, HBA 6, HBD 4, PSA 115.04, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1N1CC(=O)N(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIKey: WUWMMXGYTQZKRX-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 394.79, ALogP 2.2, HBA 5, HBD 1, PSA 112.06, QED 0.8
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: JQPOKKSPLVGJGJ-UVTDQMKNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.9, ALogP 3.61, HBA 6, HBD 3, PSA 112.24, QED 0.49
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)N(C)c3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: WAYQKXZMUDFDDG-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 397.84, ALogP 4.47, HBA 4, HBD 2, PSA 73.91, QED 0.64
Compound (SMILES): CC(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: FAENVHGTAJQMHB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 545.49, ALogP 7.77, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)cs2)CC1
InChIKey: SEMGFDKQHLCMCA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 427.61, ALogP 4.37, HBA 5, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): O=C1CN(c2ccc(Cl)cc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AYFNCNKRUGTVNX-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): CCOc1ccc(OCC)c(NCc2c[nH]c3nc(N)nc(N)c23)c1
InChIKey: BSBNJEWMFGLQLW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii (tc) Dihydrofolate reductase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 342.4, ALogP 2.53, HBA 7, HBD 4, PSA 124.1, QED 0.52
Compound (SMILES): O=C1CN(c2ccccc2Oc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IPSSQDBGZVBOIJ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 442.88, ALogP 4.29, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WISJYGPAQGRLCK-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 385.23, ALogP 3.15, HBA 4, HBD 0, PSA 74.76, QED 0.76
Compound (SMILES): O=C(N[C@@H]1CNCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CLQHLBAJBOQPRR-DYESRHJHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 536.49, ALogP 1.76, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CCC(=O)O
InChIKey: GDKHQUDZTDIVIZ-ZSOIEALJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.88, ALogP 4.47, HBA 5, HBD 4, PSA 120, QED 0.41
Compound (SMILES): Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: QQRLVNGJKMMEMW-POHAHGRESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.8, ALogP 3.84, HBA 5, HBD 4, PSA 120, QED 0.48
Compound (SMILES): Cc1ccc(N2CC(=O)N(S(=O)(=O)c3ccc(Cl)c(Cl)c3)C2=O)cc1C
InChIKey: WRXQRIDLDWGZSK-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.28, ALogP 3.77, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(N3CCCCC3)c21
InChIKey: VIJTXHKQZRDGPG-QINSGFPZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.49, ALogP 2.07, HBA 6, HBD 2, PSA 103.45, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCC3=O)cs2)CC1
InChIKey: KSRPSBGXBYSONY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.59, ALogP 3.98, HBA 5, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCCC3=O)cs2)CC1
InChIKey: GNTLDZVFSGMZMM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 441.64, ALogP 4.76, HBA 5, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CCCCc1c[nH]cn1)Cc1ccc(Cl)cc1
InChIKey: YNBSXRAVXYYBDN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.38, ALogP 4.93, HBA 3, HBD 1, PSA 66.06, QED 0.48
Compound (SMILES): CN(CCCCc1c[nH]cn1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GRAUHZCFBFYLRI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.84, ALogP 2.71, HBA 3, HBD 1, PSA 66.06, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)NCCCCc1c[nH]cn1
InChIKey: QVBXRSSFXQTBJD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 245.35, ALogP 1.06, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): O=C(N[C@H]1C[C@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-KVYZTJHFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): NC[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-CBJTVTONSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): NC[C@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-KVYZTJHFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): O=C(N[C@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-CBJTVTONSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1
InChIKey: MXRBJXSSLYMSCV-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.37, ALogP 2.15, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1
InChIKey: YPFZRQMUNBCBEG-YEBPUJJMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.53, ALogP 2.84, HBA 5, HBD 3, PSA 111.63, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
InChIKey: IQHWFMFCBUDMAF-FZKCQIBNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 412.56, ALogP 2.9, HBA 6, HBD 3, PSA 111.63, QED 0.28
Compound (SMILES): CCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)c1
InChIKey: AUMYXTAXBSCUHF-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 531.47, ALogP 7.21, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): CCCCNC(=O)Oc1nc(-c2ccccc2)sc1CCC
InChIKey: HTSCNLBBAYAGOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of 5-lipoxygenase (5-lo) in human whole blood (HWBL)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 318.44, ALogP 4.65, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): CCCc1sc(-c2ccccc2)nc1OC(=O)NC
InChIKey: BFWPMSYBZJWBFR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for the inhibition of 5-lipoxygenase (5-lo) in human whole blood (HWBL)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 276.36, ALogP 3.48, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C1CN(c2ccc(Cl)c(Cl)c2)C(=O)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: XWBWCPIKBAPOPH-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.12, ALogP 4.46, HBA 4, HBD 0, PSA 74.76, QED 0.64
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)[C@H](C)N(O)C=O
InChIKey: AHCJFAZGYUITPV-BFHYXJOUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 398.53, ALogP 2.51, HBA 6, HBD 3, PSA 111.63, QED 0.34
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccccc1
InChIKey: QOWABIXYAFJMQE-VQHVLOKHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3301.33 nM (pChEMBL 5.480000019073486)
Descriptors: MW 283.33, ALogP 2.47, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): COc1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1
InChIKey: KDVFGQRTDBJTGS-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.36, ALogP 1.85, HBA 5, HBD 0, PSA 83.99, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)c[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: UYSSUZUSGKWSFS-GDNBJRDFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.95, ALogP 3.53, HBA 6, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3O)s2)CC1
InChIKey: DXVHHSNKHNZWOK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]-HEAT from human Alpha-1D adrenergic receptor expressed in COS cells membranes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.58, ALogP 3.38, HBA 6, HBD 1, PSA 39.18, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCCc2c[nH]cn2)cc1
InChIKey: DUDGWBPMAVRMGY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.39, ALogP 2.01, HBA 5, HBD 2, PSA 117.99, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCc1ccccc1
InChIKey: JBDQTGJGXFAHIQ-VQHVLOKHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3246.57 nM (pChEMBL 5.489999771118164)
Descriptors: MW 269.3, ALogP 2.43, HBA 3, HBD 3, PSA 69.56, QED 0.59
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
InChIKey: VHSPKQAESIGBIC-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in buffer with <1 nM [CETP] for 18 hr assay time
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 565.91, ALogP 7.86, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1Cl
InChIKey: KLSFVSXDHLKRFT-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 350.78, ALogP 2.5, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccccc1
InChIKey: YKGAMBUQTCOIAL-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 316.34, ALogP 1.84, HBA 4, HBD 0, PSA 74.76, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCCCCCc2c[nH]cn2)cc1
InChIKey: VYHHGQCQBQTKSY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 349.5, ALogP 3.4, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c1C(=O)N1CCN(C)CC1
InChIKey: FHYFHSYZOSQOFM-YBEGLDIGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tyrosine phosphorylation in cells expressing human VEGFR2 (Flk-1/KDR) kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.95, ALogP 3.53, HBA 6, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): O=S(=O)(NCCCCCc1c[nH]cn1)c1ccccc1
InChIKey: WUIRNQQQYSVJMO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 293.39, ALogP 2.1, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BIYZZFJCFHPBTP-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 350.78, ALogP 2.5, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCCCCc2c[nH]cn2)cc1
InChIKey: AQPCMVKDEWVILC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 335.47, ALogP 3.01, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCc2c[nH]cn2)cc1
InChIKey: NMZHDEKQKATTEK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: H3 -antagonist potency determined in electrically stimulated guinea-pig ileum
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 293.39, ALogP 2.02, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: ZQNWAFLIAPMFBG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for inhibition of [125I]-RTI-55 binding to norepinephrine transporter HEK cells
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 597.63, ALogP 5.45, HBA 4, HBD 2, PSA 64.68, QED 0.4
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 by stopped-flow CO2 hydration assay
Measurement: Ki = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CC(O)C(O)C1
InChIKey: JHZHLPIBCPQAJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase catalytic domain at 5 uM ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.45, ALogP 3.53, HBA 7, HBD 3, PSA 106.42, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1Oc1ccccc1)cn2C1CCCC1
InChIKey: PAHKLGUKLSFIBQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tie-2 at 5 uM ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1OC
InChIKey: FHINKGTXICEXAI-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.39, ALogP 1.86, HBA 6, HBD 0, PSA 93.22, QED 0.74
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(Cl)cc2)c1)C(F)(F)F
InChIKey: UVEBQTYMBLRRDA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 537.86, ALogP 7.3, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: WMKGYIRAEWTLDN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 533.44, ALogP 6.65, HBA 5, HBD 1, PSA 51.16, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Oc3ccccc3)c1)cn2C1CCCC1
InChIKey: OWDYYQABYMVBBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase catalytic domain at 5 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1)C(F)(F)F
InChIKey: SNRMXQQMSCCTPD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 587.41, ALogP 7.54, HBA 5, HBD 1, PSA 51.16, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1C
InChIKey: IMXJHAMVFYJETE-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 344.39, ALogP 2.46, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1O
InChIKey: XBTDIGWGOZVBHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase catalytic domain at 5 uM ATP
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 386.46, ALogP 4.56, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(F)cc2)c1)C(F)(F)F
InChIKey: ZHUQKYBEVUVRAV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 521.4, ALogP 6.78, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(O)C1
InChIKey: UJWXPHLWGVGIBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase catalytic domain at 5 uM ATP
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 386.45, ALogP 4.56, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CCCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MDRQBBNTQCZOBR-AUSIDOKSSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 549.53, ALogP 3.73, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): CCCOc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: JGULPENQLDMDPJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 561.49, ALogP 7.43, HBA 5, HBD 1, PSA 51.16, QED 0.22
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: VAXOQASMRPWLQF-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.44, ALogP 3.64, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): O=C1CN(c2ccccc2)C(=O)N1S(=O)(=O)c1cccc(Oc2ccccc2)c1
InChIKey: ADZFNVIOXMBWIU-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibitory activity against human neutrophil cathepsin G.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 408.44, ALogP 3.64, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc(O)cc1
InChIKey: QEFITTUAKPOZPK-KRXBUXKQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5833.61 nM (pChEMBL 5.230000019073486)
Descriptors: MW 271.27, ALogP 2.46, HBA 4, HBD 4, PSA 89.79, QED 0.39
Compound (SMILES): Nc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: OIJCKALHPUHDSY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 518.43, ALogP 6.23, HBA 5, HBD 2, PSA 67.95, QED 0.25