lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZLPYGSLWTSYVEL-CUSQDGTDSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 2015.57
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BEJMLCDPLQEJMU-SIZCXABRSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of europium-labeled galanin from human GalR2 expressed in CHO-K1 cells
Measurement: Ki = 1323.5 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1958.51
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YWWOWEJNZKADMM-INAUZTMPSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 3070.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)O
InChIKey: FHTSPMGFAZMZJT-GDGJPEIESA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1669.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)O
InChIKey: JREYXTUFVSQVCZ-ZKEPBWIVSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1137.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(N)=O
InChIKey: TZOJVPDIYKRJSM-GKPUQKAJSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 2199.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JWMXJVFGTXYBFM-AEXVMZOXSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Binding affinity to human GalR2
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2233.56
Compound (SMILES): COC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)NC(=O)c2nc(oc2C)[C@](C)(C(=O)NC2c3ccccc3-c3ccccc32)NC(=O)c2nc(oc2C)[C@](C)(C(=O)NCC2CCCCC2)NC(=O)c2nc1oc2C.O=C(O)C(F)(F)F
InChIKey: FPWKIZXMIVSZEW-PAPVNNRQSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 989.1, ALogP 4.19, HBA 15, HBD 7, PSA 305.01, QED 0.07
Compound (SMILES): O=[N+]([O-])OCCCNCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UUEALOFRAQKSLG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from equine serum
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 344.42, ALogP 2.71, HBA 6, HBD 2, PSA 89.32, QED 0.41
Compound (SMILES): O=[N+]([O-])OCCNCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GHDICATYJWELDK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from equine serum
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 372.47, ALogP 3.49, HBA 6, HBD 2, PSA 89.32, QED 0.36
Compound (SMILES): O=[N+]([O-])OCCCNCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UTPWGFTWCCWZGK-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from equine serum
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 386.5, ALogP 3.88, HBA 6, HBD 2, PSA 89.32, QED 0.33
Compound (SMILES): O=[N+]([O-])OCCNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: KGQLTCPEIIOHCP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from equine serum
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.55, ALogP 4.66, HBA 6, HBD 2, PSA 89.32, QED 0.27
Compound (SMILES): CCOc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1.Cl
InChIKey: KXLFAQOYCLVWOS-LJPFFJIGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 303.4, ALogP 2.82, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)c(F)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: UWVXBFZXNOPEDU-CHKHYCHESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 307.37, ALogP 2.57, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)c(Br)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: MDTSUTPVPDPVGP-CHKHYCHESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 368.27, ALogP 3.2, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2cc(Br)c(OC)c(Br)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: GPDDTDCIQUPUIA-MKRRPMGHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 447.17, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): CCCCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: QYKUCVDFRJUBBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 436.02, ALogP 6.79, HBA 5, HBD 2, PSA 75.11, QED 0.17
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)c1C
InChIKey: KSKMNZFKRMRMDJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in PMNL cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.96, ALogP 6.56, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): Cc1cc(F)ccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: IXKJOSLEQCGVAX-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 557.98, ALogP 5.69, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)C(=O)OCC
InChIKey: CWBBKUQRXUYOKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 498.09, ALogP 7.4, HBA 6, HBD 1, PSA 64.11, QED 0.09
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIKey: YDFXLGZNMAZWPZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 481.02, ALogP 6.93, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): CCCCCC[C@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIKey: YDFXLGZNMAZWPZ-NRFANRHFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 481.02, ALogP 6.93, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: ZDNTVQRVHFQZNJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of purified CYP2C9
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 389.46, ALogP 5.38, HBA 3, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(c2ccc(C(N)=O)cc2)S1)c1ccc(F)cc1
InChIKey: FGEMHDNXHGCGCE-IFGYVTRGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 371.44, ALogP 3.12, HBA 4, HBD 2, PSA 84.55, QED 0.86
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccc(Cl)cc1
InChIKey: NRJVGOVDMMTDJE-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.85, ALogP 3.15, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1cccc(F)c1
InChIKey: KMTVLBMNXSTQSL-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2
InChIKey: SDBYEHYJCQSIJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 310.31, ALogP 1.78, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2
InChIKey: KJIZQLFDAULLAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 328.3, ALogP 1.92, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): COc1ccc(C(=O)CCC2CCCCC2)cc1OC1CCOC1
InChIKey: HKRINOXVCHQASS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.44, ALogP 4.41, HBA 4, HBD 0, PSA 44.76, QED 0.69
Compound (SMILES): CN1C[C@@H]2Oc3c(O)cccc3[C@@]23CCC[C@@H]1C3
InChIKey: GGOHBAJDRFZJLG-DGFSRKRXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1cccc2c1O[C@H]1CN(CCc3ccccc3)[C@@H]3CCC[C@]21C3
InChIKey: YAVRYNWSOHJIGG-AGHHOFFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1C[C@@H]2Oc3ccc(O)cc3[C@@]23CCC[C@@H]1C3
InChIKey: XFZCVBMZVIYKCQ-ONERCXAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki > 2930 nM (pChEMBL 5.5329999923706055)
Descriptors: MW 245.32, ALogP 2.28, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCC[C@H](C1)N(CCc1ccccc1)C[C@@H]3O2
InChIKey: RPHBDNREXVLWPF-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 335.45, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Oc1ccc2c(c1)C[C@H]1[C@@H](CCCN1CCCCN1CCN(c3ccccc3)CC1)C2
InChIKey: KKEATGXCXUWNJJ-HOFKKMOUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 419.61, ALogP 4.17, HBA 4, HBD 1, PSA 29.95, QED 0.71
Compound (SMILES): Oc1cccc2c1CC[C@H]1[C@H]2CCCN1CCN1CCN(c2ccccc2)CC1
InChIKey: QQRPTUXXSDJYLW-UPVQGACJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 391.56, ALogP 3.71, HBA 4, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): Oc1cccc2c1CC[C@@H]1[C@@H]2CCCN1CCN1CCN(c2ccccc2)CC1
InChIKey: QQRPTUXXSDJYLW-ISKFKSNPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.56, ALogP 3.71, HBA 4, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SBTMZMWGVVORIF-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 transfected in mouse melanoma cells
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 360.39, ALogP 0.3, HBA 6, HBD 3, PSA 133.24, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LKJAZJMUPQPJNA-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 transfected in mouse melanoma cells
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 406.46, ALogP 1.96, HBA 5, HBD 3, PSA 124.01, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: KBZNOZAJAJRTII-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 422.46, ALogP 2.08, HBA 6, HBD 3, PSA 133.24, QED 0.42
Compound (SMILES): O=[N+]([O-])OCCCNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZJVLIHOGQSYZGR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from equine serum
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 428.58, ALogP 5.05, HBA 6, HBD 2, PSA 89.32, QED 0.23
Compound (SMILES): O=[N+]([O-])OCCCCCCNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YLCSZNBZZQPVCZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from equine serum
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 470.66, ALogP 6.22, HBA 6, HBD 2, PSA 89.32, QED 0.15
Compound (SMILES): CCCNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XQKNLWRHURRHEV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of BuChE from equine serum
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 311.47, ALogP 4.31, HBA 3, HBD 2, PSA 36.95, QED 0.71
Compound (SMILES): O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)[C@@H]1O)c1ccccc1
InChIKey: PHWXOBJJQXNLDE-GQRLXQDPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 566.58, ALogP -0.95, HBA 13, HBD 6, PSA 192.44, QED 0.21
Compound (SMILES): COc1cccc(C(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](OC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1
InChIKey: PYUPLRRKRLRMIP-HBLHJJHFSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 626.63, ALogP -0.93, HBA 15, HBD 6, PSA 210.9, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](OC(=O)c4ccc(C)cc4)[C@H]3O)[C@@H]2O)cc1
InChIKey: IQKFGMUEGWYWOH-HBLHJJHFSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 594.64, ALogP -0.33, HBA 13, HBD 6, PSA 192.44, QED 0.22
Compound (SMILES): O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3cccc4ccccc34)[C@H]2O)[C@@H]1O)c1cccc2ccccc12
InChIKey: NGAVLXRPPPXPBC-JBKGHAIWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 666.7, ALogP 1.36, HBA 13, HBD 6, PSA 192.44, QED 0.15
Compound (SMILES): O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@@H]1O)c1ccc2ccccc2c1
InChIKey: KEJWZCGDCBXZIR-JBKGHAIWSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay
Measurement: Kd = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 666.7, ALogP 1.36, HBA 13, HBD 6, PSA 192.44, QED 0.15
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(OC)c(I)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: OXWLQFOLXMGQTM-CHKHYCHESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 415.27, ALogP 3.04, HBA 4, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2cc(I)c(OC)c(I)c2)C[C@H]2CC[C@H]1N2C.Cl
InChIKey: TVDANBVAWXCYSJ-MKRRPMGHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 541.17, ALogP 3.64, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1.Cl
InChIKey: CACJRDOFRVCXPK-WIOPOQQRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 317.43, ALogP 3.21, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC2CC2)N3C)cc1.Cl
InChIKey: JXMNHUDMPQBBLE-BAEQUSMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 315.41, ALogP 2.97, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1.Cl
InChIKey: LRISBEQMFXITND-HEHWQVRWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from 5HTT
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 329.44, ALogP 3.36, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)n1)C(=O)O
InChIKey: LWHZXDYTGUIQFY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 575.96, ALogP 7.27, HBA 7, HBD 2, PSA 93.57, QED 0.08
Compound (SMILES): CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIKey: YDFXLGZNMAZWPZ-OAQYLSRUSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by cell-free assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.02, ALogP 6.93, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cc(C)c(-c3ccccc3)cc2OC)n1)C(=O)O
InChIKey: ORCISIWKCUVQKL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 500.06, ALogP 7.37, HBA 6, HBD 2, PSA 84.34, QED 0.12
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: HNHSNBXXGBXNBF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: SHTNYXONMHVSAZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of reconstituted CYP2C9
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 325.37, ALogP 4.55, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccccc1F
InChIKey: ZSRUMWXDCGNNPN-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccccc1Cl
InChIKey: SAFBQFCXQCUPQN-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 326.85, ALogP 3.15, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)C(C)(C(C)(C)O)S1)c1ccccc1C(F)(F)F
InChIKey: ZOWSXPJLDABSMI-HJULIUOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 360.4, ALogP 3.52, HBA 4, HBD 2, PSA 61.69, QED 0.87
Compound (SMILES): C[C@H](NC1=NC(=O)[C@@](C)(C(C)(C)O)S1)c1ccc(F)cc1
InChIKey: HYVZYASDRIAOPU-VFZGTOFNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1
InChIKey: HYVZYASDRIAOPU-BJOHPYRUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): CCCN1CCC[C@@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: GNIVTAIHBFVOJN-UKRRQHHQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 245.37, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN1CCC[C@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: ANYSYRVXKLTFPB-ZFWWWQNUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Oc1cccc2c1C[C@@H]1CCCN(CCN3CCN(c4ccccc4)CC3)[C@H]1C2
InChIKey: BDSPUJFGSUKYBJ-URXFXBBRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.56, ALogP 3.39, HBA 4, HBD 1, PSA 29.95, QED 0.87
Compound (SMILES): Oc1cccc2c1C[C@@H]1CCCN(CCN3CCN(c4cccc(Cl)c4Cl)CC3)[C@H]1C2
InChIKey: FGHCYRVZNIWGCZ-CVDCTZTESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 460.45, ALogP 4.7, HBA 4, HBD 1, PSA 29.95, QED 0.72
Compound (SMILES): CNc1ccc(C(=O)Oc2cc(O/N=[N+](\[O-])N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: DZJYJYAXGBNEMK-PYCFMQQDSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.34, ALogP 2.5, HBA 10, HBD 1, PSA 175.51, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12
InChIKey: ICCFXXDUYSPKOL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 290.26, ALogP 1.92, HBA 7, HBD 0, PSA 109, QED 0.31
Compound (SMILES): Oc1cccc(-c2nnc(-c3cccc(O)c3)nn2)c1
InChIKey: YDADTNARCJIMQM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 5102 nM (pChEMBL 5.289999961853027)
Descriptors: MW 266.26, ALogP 2.01, HBA 6, HBD 2, PSA 92.02, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: ARBMSJKZZZWLOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 236.27, ALogP 3.42, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): CN(C(=O)c1cc2ccccc2[nH]1)c1ccccc1
InChIKey: MIHVSSWKZWMTEP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 250.3, ALogP 3.44, HBA 1, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2ccccc21
InChIKey: BKBHWENOWTVWOA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 3.43, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): CN(C(=O)c1cc2ccccc2n1C)c1ccccc1
InChIKey: BWRCVGRVYKKDEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 264.33, ALogP 3.45, HBA 2, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: AYMFXIQFBKQBGU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 250.3, ALogP 3.1, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: DIVKZMHOMDSMBZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 264.33, ALogP 3.44, HBA 1, HBD 1, PSA 36.1, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2ccccc2n1C
InChIKey: NCFUNJXRSOGZLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 278.36, ALogP 3.45, HBA 2, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): Cc1ccc(F)cc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl
InChIKey: WRDAJCAOSGLLQW-SFTDATJTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 557.98, ALogP 5.69, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): COc1ccc(C(=O)CCc2ccccc2)cc1OC1CCOC1
InChIKey: DIDMAXDCPLPGMV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 326.39, ALogP 3.68, HBA 4, HBD 0, PSA 44.76, QED 0.73
Compound (SMILES): COc1ccc(C(=O)CC2CCCCC2)cc1OC1CCOC1
InChIKey: JJMSNKADXPXKPC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 318.41, ALogP 4.02, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CCCC(=O)c1ccc(OC(F)F)c(Oc2ccccn2)c1
InChIKey: KWJSYYRZFWZKCZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.3, ALogP 4.46, HBA 4, HBD 0, PSA 48.42, QED 0.71
Compound (SMILES): CCCC(=O)c1ccc(OC(F)F)c(OC2CCOCC2)c1
InChIKey: PHDDCAWVDPQOFB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 314.33, ALogP 3.83, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): CC(C)CC(=O)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: IXURVUHDDXFYDR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 314.33, ALogP 3.68, HBA 4, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): Oc1ccc(-c2cnc(-c3cccc(O)c3)s2)cc1
InChIKey: WBUPCNHALRFMCB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 4004 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): Oc1cccc(-c2cnc(-c3cccc(O)c3)s2)c1
InChIKey: OYFRXCWZMBHNHW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): Oc1cccc(-c2csc(-c3cccc(O)c3)n2)c1
InChIKey: WSUUHCNQLBCNOV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 269.32, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: LANZFLJGXZCWQM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 264.33, ALogP 3.14, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: AXCDIZZRAGMQJQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 278.36, ALogP 3.48, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1cc2ccccc2n1C
InChIKey: PXOPMEWSZXPYFJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 292.38, ALogP 3.49, HBA 2, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=C(NCCCc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: RUVMVFFYHGKXTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 278.36, ALogP 3.53, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): CN(CCCc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: BLVCQEQYUJYJDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 292.38, ALogP 3.87, HBA 1, HBD 1, PSA 36.1, QED 0.76
Compound (SMILES): Cn1c(C(=O)NCCCc2ccccc2)cc2ccccc21
InChIKey: VFMGLDXNLZBSHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 292.38, ALogP 3.54, HBA 2, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): O=C(O)CCC(=O)c1ccccc1
InChIKey: KMQLIDDEQAJAGJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 178.19, ALogP 1.73, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): CCN(CC)Cc1ccc(-c2ccc(CN(CC)CC)cc2)cc1
InChIKey: FFHSGMKASIXTRS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 324.51, ALogP 5.04, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1
InChIKey: JTSLALYXYSRPGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase STK11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15831
Assay: Binding affinity to human LKB1
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.36, ALogP 3.75, HBA 4, HBD 2, PSA 94.46, QED 0.59
Compound (SMILES): NC(=O)c1ccc(-c2cc(C(N)=O)c(N)c(-c3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: QMTVJEFAHHTNDS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 410.46, ALogP 1.45, HBA 5, HBD 4, PSA 172.36, QED 0.47
Compound (SMILES): O=C(CCC1CCCCC1)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: PKBLAZWRJBDVSC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.42, ALogP 5, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: CPRRZYUTSOZMLR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 362.37, ALogP 4.27, HBA 4, HBD 0, PSA 44.76, QED 0.66
Compound (SMILES): CCCCC(=O)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: PHMCFPLOTTYPBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 314.33, ALogP 3.83, HBA 4, HBD 0, PSA 44.76, QED 0.68
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: XQHOSMPOYDBZSO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 342.29, ALogP 4.7, HBA 3, HBD 0, PSA 35.53, QED 0.51
Compound (SMILES): O=C(CC1CCCCC1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: DIBFAFWXUWEHTI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 334.31, ALogP 5.04, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): O=C(CCCc1ccccc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: IHYIJARFQFSVJI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 356.32, ALogP 5.1, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): CCN(CC)C(=O)CCCCc1ccc2c(c1)OCO2
InChIKey: GANVJBSNVYJUKL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as substrate preincubated for 10 mins measured by fluorimetric assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 277.36, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): Oc1ccc(-c2nsc(-c3cccc(O)c3)n2)cc1
InChIKey: PQJHQGDJUMPOAE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 2194 nM (pChEMBL 5.659999847412109)
Descriptors: MW 270.31, ALogP 3.28, HBA 5, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): Oc1cccc(-c2nsc(-c3cccc(O)c3)n2)c1
InChIKey: OYXDKVOVGLCIIZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 270.31, ALogP 3.28, HBA 5, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): CN(CCCc1ccccc1)C(=O)c1cc2ccccc2n1C
InChIKey: WCCBYXOCEYYKCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain mitochondrial MAO-B by fluorometric assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 306.41, ALogP 3.88, HBA 2, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): O=C(NCCCCc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: LYMIBNDEHCKPTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 292.38, ALogP 3.92, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: CQEGRKIPUMADRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 4.26, HBA 1, HBD 1, PSA 36.1, QED 0.68
Compound (SMILES): CN(CCCCc1ccccc1)C(=O)c1cc2ccccc2n1C
InChIKey: ZURUDCQMKCRJOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 4.27, HBA 2, HBD 0, PSA 25.24, QED 0.62
Compound (SMILES): c1ccc(NCc2cc3ccccc3[nH]2)cc1
InChIKey: SSQTZURIXXHEKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 222.29, ALogP 3.78, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): CN(Cc1cc2ccccc2[nH]1)c1ccccc1
InChIKey: KHSLYBCUWUKVBX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondrial MAO-A by fluorometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 236.32, ALogP 3.8, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): CCCN(CCC)Cc1ccc(-c2ccc(CN(CCC)CCC)cc2)cc1
InChIKey: CGLJDTUPXKUYST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 380.62, ALogP 6.6, HBA 2, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
InChIKey: GLDSKRNGVVYJAB-DQSJHHFOSA-N
Target: Ribosomal protein S6 kinase alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75676
Assay: Binding affinity to human MSK2
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 516.67, ALogP 5.37, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): CC(C)CC(=O)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: WSHHEXFRSSGSLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.36, ALogP 4.84, HBA 3, HBD 0, PSA 35.53, QED 0.68
Compound (SMILES): CCCCC(=O)c1ccc(OC(F)F)c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: CYAGNRWQAXGUQG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 427.49, ALogP 5.44, HBA 5, HBD 0, PSA 65.07, QED 0.52
Compound (SMILES): O=C(CC1CCCCC1)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: HRACJZOSAUAQQQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 354.39, ALogP 4.61, HBA 4, HBD 0, PSA 44.76, QED 0.67
Compound (SMILES): O=C(CCCc1ccccc1)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: CJLADLUWBYRIOO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.4, ALogP 4.66, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CC(C)(C)C(=O)c1ccc(OC(F)F)c(OC2CCOC2)c1
InChIKey: VOHSSOAIYIESEX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 314.33, ALogP 3.68, HBA 4, HBD 0, PSA 44.76, QED 0.78
Compound (SMILES): COc1ccc(C(=O)CC(C)C)cc1OC1CCOC1
InChIKey: STKNBBUQKOHNRV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 278.35, ALogP 3.09, HBA 4, HBD 0, PSA 44.76, QED 0.75