lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
InChIKey: YDLQPURWTSDWCC-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity was determined against human Phosphodiesterase 4 isoform using a construct representing the common region of spliced variants expressed as a GST-fusion protein in Sf 9 cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): Cc1ccc(COc2ccc3c(=O)cc(N4CCOCC4)oc3c2)cc1
InChIKey: LOYKPVVNYDTAPS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 351.4, ALogP 3.52, HBA 5, HBD 0, PSA 51.91, QED 0.72
Compound (SMILES): C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CCN1CC[C@H](O)C1
InChIKey: MIZWJDQIHFJVAY-NGOKVRLYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 565.5, ALogP 5.52, HBA 5, HBD 2, PSA 96.67, QED 0.36
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CCCN3CCCC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
InChIKey: ORFTYWWDBBBBRZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.56, ALogP 6.9, HBA 3, HBD 1, PSA 59.37, QED 0.33
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CCN3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
InChIKey: GIOCKCZZIGNDMZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 493.44, ALogP 6.66, HBA 3, HBD 1, PSA 59.37, QED 0.4
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): O=S(=O)(Nc1cccc(Oc2ccc(F)cc2F)c1)N1CCC(NCc2ccccc2O)CC1
InChIKey: DKYNTVGBJBIRRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 489.54, ALogP 4.37, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CCN1CC[C@H](O)C1
InChIKey: MIZWJDQIHFJVAY-MMTVBGGISA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 565.5, ALogP 5.52, HBA 5, HBD 2, PSA 96.67, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: XRRLKALUAOJANU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 269.19, ALogP 3.28, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc2c(c1)CN[C@@H](C(F)(F)F)C2
InChIKey: XRRLKALUAOJANU-SECBINFHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.19, ALogP 3.28, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C1(CCOCC1)N2
InChIKey: VCXGNWHWFAKQKX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.36, ALogP 2.35, HBA 6, HBD 1, PSA 76.83, QED 0.91
Compound (SMILES): C/C(=N\NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1O
InChIKey: KDRIBRBDAUHPFM-HAVVHWLPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 423.49, ALogP 3.13, HBA 5, HBD 2, PSA 99.07, QED 0.45
Compound (SMILES): CCOc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)ccc1OCc1ccccc1
InChIKey: MMBMCZFUAWRURS-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 419.48, ALogP 4.19, HBA 5, HBD 4, PSA 117.66, QED 0.29
Compound (SMILES): COCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: IBCOKUGVBIQRFG-HHHXNRCGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 569.15, ALogP 3.22, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CCCN1CC[C@H](O)C1
InChIKey: NQXCSAUVOHBELW-PBBNMVCDSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 579.53, ALogP 5.91, HBA 5, HBD 2, PSA 96.67, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OC(F)(F)F)cc2)C1)c1cccc(-c2cccs2)c1
InChIKey: JGCWMKASUYCMGE-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.49, ALogP 5.32, HBA 4, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C1(Cc3ccsc3C1)N2
InChIKey: JGCILFCSMGUNBX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 367.43, ALogP 3.4, HBA 6, HBD 1, PSA 67.6, QED 0.75
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C1(CCN(C(=O)OC(C)(C)C)C1)N2
InChIKey: YRKXNZKLSYGBPR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 414.46, ALogP 3.18, HBA 7, HBD 1, PSA 97.14, QED 0.81
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(Oc2ccccc2)cc1
InChIKey: JDGSUZBWUUXJCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.36, ALogP 5.43, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): O=C(NCc1ccc2c(c1)CCC2)c1ccc(Oc2ccccc2)cc1
InChIKey: QKUFFSLVVHDCGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.43, ALogP 4.9, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): CN(C)CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1
InChIKey: LRGUNCCBZGCLNE-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: cAMP stimulation in HEK293 cells transfected with human MC4R
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 582.19, ALogP 3.13, HBA 5, HBD 2, PSA 84.99, QED 0.43
Compound (SMILES): O=C(N[C@H]1CCN(Cc2cccc(C(F)(F)F)c2)C1)c1ccc(-c2cccs2)cc1
InChIKey: CAXQUECQSWHONO-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 430.5, ALogP 5.44, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1)c1ccc(-c2cccs2)cc1
InChIKey: OLTXDAOJPSBTJD-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 431.39, ALogP 5.73, HBA 3, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): CCOC(=O)N1CCC2(C1)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C
InChIKey: TYPZMHBQVZOWRQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.41, ALogP 2.41, HBA 7, HBD 1, PSA 97.14, QED 0.87
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)c1ccc(Oc2ccccc2)cc1
InChIKey: CPWFANWMCRGXMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha MAPK
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 387.36, ALogP 5.31, HBA 3, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCN1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: MVDIHPTYPOOXGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human SERT transfected in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.64, ALogP 3.1, HBA 4, HBD 4, PSA 89.26, QED 0.34
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1cccc(O)c1
InChIKey: YCIGPVKPOAJMBW-YRNVUSSQSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.83, HBA 3, HBD 2, PSA 73.12, QED 0.61
Compound (SMILES): CCCNC(=O)/C(C#N)=C/c1ccc(O)cc1
InChIKey: WNNIWIPAWBQMEF-DHZHZOJOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.83, HBA 3, HBD 2, PSA 73.12, QED 0.61
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(F)c(F)c2)C1)c1ccc(-c2cccs2)cc1
InChIKey: VOFRSVXXPJCSAK-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.48, ALogP 4.7, HBA 3, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): N#Cc1cnc2cnc(NCCCN3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: NXVAWZCBOMXMGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 440.91, ALogP 4.17, HBA 7, HBD 2, PSA 86.1, QED 0.53
Compound (SMILES): Oc1cc(N2CCOCC2)nc2c3ccccc3cc[n+]12
InChIKey: BVRDQVRQVGRNHG-UHFFFAOYSA-O
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 282.32, ALogP 1.52, HBA 4, HBD 1, PSA 49.69, QED 0.54
Compound (SMILES): CCOc1cc(-c2ccccc2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: HCKRPPGEUVWKLE-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 4, PSA 108.43, QED 0.34
Compound (SMILES): CCOc1cc(-c2cccnc2)cc(C(Nc2ccc(C(=N)N)cc2)C(=O)O)c1
InChIKey: BIORCEZFBREAOO-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Binding affinity to FVIIa/TF
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 390.44, ALogP 3.67, HBA 5, HBD 4, PSA 121.32, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: LUVJNTVKNCGKRN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 418.42, ALogP 4.39, HBA 5, HBD 2, PSA 62.41, QED 0.66
Compound (SMILES): CC(=O)c1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: OEHLKVQEMZKDOJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.39, ALogP 3.5, HBA 5, HBD 0, PSA 59.75, QED 0.68
Compound (SMILES): Clc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: QJWWTNKROISUSJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.87, ALogP 4.02, HBA 5, HBD 2, PSA 62.41, QED 0.71
Compound (SMILES): Clc1ccc(CN2CCC(Nc3[nH]nc4ccc(Cl)cc34)CC2)cc1
InChIKey: UVTRCIPKMUBXHV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.3, ALogP 4.95, HBA 3, HBD 2, PSA 43.95, QED 0.68
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1NCc1ccc(F)c(Cl)c1
InChIKey: PHRJQBHYYBBVSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 440.91, ALogP 3.65, HBA 7, HBD 2, PSA 86.1, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CN1CC[C@H](O)C1
InChIKey: KEWLJSVNGHJZNQ-PPHZAIPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 551.47, ALogP 5.13, HBA 5, HBD 2, PSA 96.67, QED 0.41
Compound (SMILES): CC(c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3ncc(C(C)(C)O)s3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: VSUBBIZTQLTMFR-STBIYBPSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 632.83, ALogP 6.68, HBA 8, HBD 1, PSA 114.29, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O)C(=O)OCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC
InChIKey: QDAUMMFNUDMSQU-JVKQUACPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonistic potency at TLR2 expressed in HEK293 cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 969.25, ALogP 11.2, HBA 11, HBD 5, PSA 224.09, QED 0.02
Compound (SMILES): CC(C)(c1ncc(-c2ccc(Cl)cc2)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cnccc3s2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
InChIKey: IBJYNRZEQITOHY-VIHJOENHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 841.35, ALogP 5.73, HBA 11, HBD 4, PSA 153.29, QED 0.12
Compound (SMILES): Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2-c1ccccc1
InChIKey: HCHNCZIKCRUBNW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.97, ALogP 5.48, HBA 6, HBD 1, PSA 51.55, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccccc1
InChIKey: QUYAYKFWXNRNJW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.54, ALogP 4.8, HBA 8, HBD 1, PSA 94.69, QED 0.3
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(C(F)(F)F)cc1
InChIKey: ICAYNNRAEBXXLL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 442.45, ALogP 4.01, HBA 7, HBD 2, PSA 86.1, QED 0.6
Compound (SMILES): COc1cccc(CN2CC[C@H](NC(=O)c3ccc(-c4cccs4)cc3)C2)c1
InChIKey: CIYMLKKXWWZEQT-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.52, ALogP 4.43, HBA 4, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC(C)(c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CN1CCCC1
InChIKey: AKGIRNJXSHNYDR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 549.5, ALogP 6.33, HBA 4, HBD 1, PSA 76.44, QED 0.36
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccccn2)n1
InChIKey: NRTPACQHCGILGF-MFKUBSTISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.53, ALogP 6.7, HBA 5, HBD 0, PSA 64.7, QED 0.31
Compound (SMILES): Clc1ccc2c(c1)c(NC1CCN(Cc3ccc4c(c3)OCO4)CC1)nn2Cc1ccccc1
InChIKey: AGQMIBYVMCNPQS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 474.99, ALogP 5.54, HBA 6, HBD 1, PSA 51.55, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2ccc(O)cc2)cc1
InChIKey: MTZMSQDJKVTRJI-XNTDXEJSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 2.62, HBA 4, HBD 2, PSA 82.35, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(Cl)cc2)C1)c1cccc(-c2cccs2)c1
InChIKey: RYARMHWUXSXRLV-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.94, ALogP 5.07, HBA 3, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC[C@@H](Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1)c1ccccc1
InChIKey: JJWPJEKOLAXHRB-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.9, ALogP 6.6, HBA 5, HBD 2, PSA 73.63, QED 0.36
Compound (SMILES): CCNS(=O)(=O)c1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: NYWISLIOFOIVKV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 308.33, ALogP 1.56, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C1(CCN(C(=O)N(C)c3ccc(F)cc3F)C1)N2
InChIKey: BCFWMGACQVHFNV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 483.48, ALogP 3.78, HBA 6, HBD 1, PSA 91.15, QED 0.61
Compound (SMILES): CC(C)c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3nccs3)c2)c2ncccc2c1
InChIKey: WOQMDRAFIAHCIG-OGLMXYFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 510.68, ALogP 7.47, HBA 5, HBD 0, PSA 59.92, QED 0.22
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2ccc(OC)c(O)c2)cc1
InChIKey: JILXWAYIJNUGIS-OQLLNIDSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 338.36, ALogP 2.63, HBA 5, HBD 2, PSA 91.58, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)cc1
InChIKey: XDINPVMGJQKXBI-RIYZIHGNSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 2.33, HBA 5, HBD 3, PSA 102.58, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2ccccc2Cl)cc1
InChIKey: ZLJVDMNHYWASQB-XNTDXEJSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 326.78, ALogP 3.57, HBA 3, HBD 1, PSA 62.12, QED 0.67
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2cccc(Br)c2)cc1
InChIKey: NDAVNZRNLDUQBA-OQLLNIDSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 371.23, ALogP 3.68, HBA 3, HBD 1, PSA 62.12, QED 0.64
Compound (SMILES): CC[C@H](Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1)c1ccccc1
InChIKey: JJWPJEKOLAXHRB-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 431.9, ALogP 6.6, HBA 5, HBD 2, PSA 73.63, QED 0.36
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CCCC3)cc2)c1
InChIKey: FQWZEXWDQQKQLD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 521.45, ALogP 5.6, HBA 4, HBD 1, PSA 76.44, QED 0.42
Compound (SMILES): CCN(CC)C(=O)N1CCC2(C1)Nc1cc(OC)c(-c3cnco3)cc1C(=O)N2C
InChIKey: OMWUVHJDHIJODW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 413.48, ALogP 2.71, HBA 6, HBD 1, PSA 91.15, QED 0.83
Compound (SMILES): COc1cc2c(cc1-c1cnco1)C(=O)N(C)C1(CCN(C(=O)N3CCCCC3)C1)N2
InChIKey: RNJIYWDDFNGEMY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.49, ALogP 2.86, HBA 6, HBD 1, PSA 91.15, QED 0.8
Compound (SMILES): CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: MFVDHDWORIHHOB-RDRPBHBLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 590.77, ALogP 5.65, HBA 6, HBD 1, PSA 110.27, QED 0.21
Compound (SMILES): Clc1ccc2[nH]nc(NC3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: FJMBKHDFFMUSOL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 340.86, ALogP 4.29, HBA 3, HBD 2, PSA 43.95, QED 0.74
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2ccc(Cl)cc2)cc1
InChIKey: BMZDDPNVIBQOBW-XNTDXEJSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 326.78, ALogP 3.57, HBA 3, HBD 1, PSA 62.12, QED 0.67
Compound (SMILES): CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: JCWCKXNSHPKKEK-STBIYBPSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 512.68, ALogP 6.49, HBA 4, HBD 1, PSA 76.13, QED 0.23
Compound (SMILES): Cc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: ARUVLMIQWKCJKW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.45, ALogP 3.68, HBA 5, HBD 2, PSA 62.41, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: UEIUJIYNLKIUSU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.42, ALogP 3.28, HBA 7, HBD 2, PSA 105.55, QED 0.5
Compound (SMILES): CC(C)NC(=O)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DTJGUSJXWUZZHK-STBIYBPSSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 537.69, ALogP 6.17, HBA 5, HBD 1, PSA 99.92, QED 0.22
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1)c1ccccc1
InChIKey: LZXLYACBALMEJP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 451.55, ALogP 5.69, HBA 4, HBD 1, PSA 71.95, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCCO5)CC3)c2c1
InChIKey: CVCGBWLRYBCWQT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 409.45, ALogP 3.32, HBA 7, HBD 2, PSA 105.55, QED 0.49
Compound (SMILES): N#Cc1ccc2[nH]nc(NC3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1
InChIKey: ROVVFMMVPKOMBY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 375.43, ALogP 3.24, HBA 6, HBD 2, PSA 86.2, QED 0.73
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Sc2ccccc2)cc1
InChIKey: HIASHEATKNRFJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.61, ALogP 5.14, HBA 8, HBD 2, PSA 86.1, QED 0.36
Compound (SMILES): COc1cc(CN2CCC(Nc3[nH]nc4ccc(Cl)cc34)CC2)cc2c1OCO2
InChIKey: XSUONKWZVREZIU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHr1 from neuronal IMR32 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 414.89, ALogP 4.03, HBA 6, HBD 2, PSA 71.64, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)c1ccc(-c2cccs2)cc1
InChIKey: LHMHFHGDMOGAHU-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from cloned human 5HT2A receptor in HEK298 cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.5, ALogP 5.44, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C1)c1cccc(-c2cccs2)c1
InChIKey: AWAXPOLEGZALIG-FQEVSTJZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.5, ALogP 5.44, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIKey: PJSSLDJHQNPXTF-NTCAYCPXSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 286.38, ALogP 3.3, HBA 3, HBD 1, PSA 62.12, QED 0.45
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1
InChIKey: AOSLCXJAQLADKO-RVDMUPIBSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 316.4, ALogP 3.31, HBA 4, HBD 1, PSA 71.35, QED 0.43
Compound (SMILES): N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: NMEUKWOOQOHUNA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase autophosphorylation in A431 cells
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.84, ALogP 5.04, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): N#Cc1cnc2cnc(NCc3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: NGQDSIIBTBUSAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 403.85, ALogP 5.65, HBA 5, HBD 2, PSA 73.63, QED 0.45
Compound (SMILES): Cc1ccc(CN2CC[C@H](NC(=O)c3cccc(-c4cccs4)c3)C2)cc1
InChIKey: UPEHPUZOPHDONV-NRFANRHFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from cloned human dopamine D4.2 receptor in HEK298 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.52, ALogP 4.73, HBA 3, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): FC(F)(F)C1Cc2ccc(I)cc2CN1
InChIKey: ZWIATUJDNLOZGA-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.09, ALogP 2.87, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CNC(C(F)(F)F)C2
InChIKey: NYGFSJAJCXVXML-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.27, ALogP 0.91, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): CC1Cc2ccc(Br)cc2CN1
InChIKey: ROFNCPGXJWHJIZ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 226.12, ALogP 2.48, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1ccc(OC)c(O)c1
InChIKey: KCDHXWJPBWBAGR-GXDHUFHOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 302.37, ALogP 3, HBA 4, HBD 2, PSA 82.35, QED 0.44
Compound (SMILES): CCCCCCNC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1
InChIKey: QECIXKFLSAGACB-GXDHUFHOSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 301.35, ALogP 3.2, HBA 4, HBD 1, PSA 96.03, QED 0.26
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: VERQTRBRLFRWTR-OQLLNIDSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 337.34, ALogP 2.83, HBA 5, HBD 1, PSA 105.26, QED 0.38
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@@H](O)C3)cc2)c1
InChIKey: SXVNAXRSGNGEAG-AREMUKBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 537.45, ALogP 4.57, HBA 5, HBD 2, PSA 96.67, QED 0.44
Compound (SMILES): CCC1Cc2ccc(Br)cc2CN1
InChIKey: SGCRAKIGAXGWBV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 240.14, ALogP 2.87, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)C1Cc2ccc(Br)cc2CN1
InChIKey: XAVWSCQIGCZNCL-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 254.17, ALogP 3.12, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCC1Cc2ccc([N+](=O)[O-])cc2CN1
InChIKey: AAGIHBVMVXKWCJ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 206.25, ALogP 2.02, HBA 3, HBD 1, PSA 55.17, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: QLJFFODMCATYEX-XNTDXEJSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 337.34, ALogP 2.83, HBA 5, HBD 1, PSA 105.26, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2ccc(C(=O)O)cc2)cc1
InChIKey: NYUYNCXATPNCTF-MHWRWJLKSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 336.35, ALogP 2.62, HBA 4, HBD 2, PSA 99.42, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2cccc(OC)c2)cc1
InChIKey: WKDYCXWXACLVLJ-MHWRWJLKSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 2.93, HBA 4, HBD 1, PSA 71.35, QED 0.66
Compound (SMILES): N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CC[C@H](O)C3)cc2)c1
InChIKey: SXVNAXRSGNGEAG-SANMLTNESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 537.45, ALogP 4.57, HBA 5, HBD 2, PSA 96.67, QED 0.44
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3Oc3ccccc3S4)cccc12
InChIKey: IAMQVMPIHMBYSY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 429.5, ALogP 5.55, HBA 6, HBD 0, PSA 51.91, QED 0.37
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(OCc4ccccc4)cc3)cccc12
InChIKey: JSPKILGCSQXPQO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibitory activity against DNA-dependent protein kinase receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.47, ALogP 4.88, HBA 5, HBD 0, PSA 51.91, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)cc1
InChIKey: WGISFGSDWXVSTB-SFQUDFHCSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.98, HBA 4, HBD 1, PSA 65.36, QED 0.65
Compound (SMILES): CC(C)NC(=O)/C(=C\c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: DTJGUSJXWUZZHK-RHANQZHGSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.69, ALogP 6.17, HBA 5, HBD 1, PSA 99.92, QED 0.22
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCc2ccc(OC)cc2)cc1
InChIKey: MYRYOXZKLMMYSS-LFIBNONCSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 2.93, HBA 4, HBD 1, PSA 71.35, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: BRLAXRDPJYQIGC-MHWRWJLKSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 2.94, HBA 5, HBD 1, PSA 80.58, QED 0.61
Compound (SMILES): C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CN1CC[C@H](O)C1
InChIKey: KEWLJSVNGHJZNQ-WINIVTDRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 551.47, ALogP 5.13, HBA 5, HBD 2, PSA 96.67, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2cccc(C(Cc3ccncc3)c3ccc(Cl)cc3)c2)c2ncccc2c1
InChIKey: WKUVVAFTNFZIQC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 463.02, ALogP 8.45, HBA 2, HBD 0, PSA 25.78, QED 0.25
Compound (SMILES): CC(C)c1cc(-c2cccc(C(Cc3cc[n+]([O-])cc3)c3ccc(Cl)cc3)c2)c2ncccc2c1
InChIKey: YPVISLYCIGDNCE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 479.02, ALogP 7.69, HBA 2, HBD 0, PSA 39.83, QED 0.19
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cl)cc1
InChIKey: BKPDBOFXHPBMFZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 408.89, ALogP 3.64, HBA 7, HBD 2, PSA 86.1, QED 0.64
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cl)cc1F
InChIKey: ZOTLLXOPUCFGEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.88, ALogP 3.78, HBA 7, HBD 2, PSA 86.1, QED 0.62
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Oc2ccccc2)cc1
InChIKey: YUYWSKXPXLUJNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 466.55, ALogP 4.78, HBA 8, HBD 2, PSA 95.33, QED 0.38
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: LKGGTYHCRPVGHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 514.61, ALogP 3.82, HBA 9, HBD 2, PSA 120.24, QED 0.36
Compound (SMILES): CC(=O)N[C@@H]1CCN(CC(=O)N(CCc2ccc(-c3cccc(C#N)c3)cc2)CC(=O)Nc2cc(Cl)cc(Cl)c2)C1
InChIKey: GPVBHNJUYAYUAV-MUUNZHRXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 592.53, ALogP 4.75, HBA 5, HBD 2, PSA 105.54, QED 0.35
Compound (SMILES): CC(C)c1cc(-c2cccc(CC(c3ccncc3)C(C)(C)O)c2)c2ncccc2c1
InChIKey: AGNPWVFAZVESPJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 410.56, ALogP 6.52, HBA 3, HBD 1, PSA 46.01, QED 0.39
Compound (SMILES): FC(F)(F)[C@H]1Cc2ccc(I)cc2CN1
InChIKey: ZWIATUJDNLOZGA-SECBINFHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 327.09, ALogP 2.87, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1cccc(-c2cc(Cc3ccncc3)cc3cccnc23)c1
InChIKey: ZJXFGGIJHFLWBE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 326.4, ALogP 4.9, HBA 3, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)/C(C#N)=C/c2cccc(O)c2)cc1
InChIKey: XWHCJKHRXCXZHD-OQLLNIDSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibitory activity against dynamin1 GTPase expressed in sheep brain
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 2.62, HBA 4, HBD 2, PSA 82.35, QED 0.66
Compound (SMILES): N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: LJEZDKPQCOVDGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 478.56, ALogP 4.22, HBA 8, HBD 2, PSA 103.17, QED 0.36
Compound (SMILES): N#Cc1cnc2cnc(NC(CN3CCOCC3)c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: BOMGEFCTGNMKPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 502.98, ALogP 5.52, HBA 7, HBD 2, PSA 86.1, QED 0.34
Compound (SMILES): N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CCCC3)cc2)c1
InChIKey: CXTHVJCJERWMRE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 549.5, ALogP 6.03, HBA 4, HBD 1, PSA 76.44, QED 0.34
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-OGLMXYFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): CC(C)c1cc(-c2cccc(/C=C(/c3ccc(C(C)(C)O)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: QHEUBKNOJMYNLT-HWIUFGAZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 561.75, ALogP 8.25, HBA 4, HBD 1, PSA 67.26, QED 0.2
Compound (SMILES): C[C@H](Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1)c1ccccc1
InChIKey: OBDVISXWHNTJLP-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 417.88, ALogP 6.21, HBA 5, HBD 2, PSA 73.63, QED 0.4
Compound (SMILES): C[C@@H](Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cn1)c1ccccc1
InChIKey: OBDVISXWHNTJLP-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibitory activity against human Tpl2 kinase via quantification of MEK phosphorylation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.88, ALogP 6.21, HBA 5, HBD 2, PSA 73.63, QED 0.4
Compound (SMILES): N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CC[C@@H](O)C3)cc2)c1
InChIKey: BUGRTZMNHWAJRY-MUUNZHRXSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity against human MCH1 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.5, ALogP 5, HBA 5, HBD 2, PSA 96.67, QED 0.36
Compound (SMILES): Cc1noc(/C(=C\c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-QRQIAZFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): CC(C)C1Cc2ccc([N+](=O)[O-])cc2CN1
InChIKey: PUNSQJRRQYAGFC-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 220.27, ALogP 2.27, HBA 3, HBD 1, PSA 55.17, QED 0.61
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)C)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: BQEBFXOTHOXEOX-LQKURTRISA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 509.63, ALogP 6.71, HBA 6, HBD 0, PSA 85.95, QED 0.24
Compound (SMILES): CC(C)c1cc(-c2cccc(/C=C(/C(=O)O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: SRUGDVLQDNLYGA-CVKSISIWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibitory activity against PDE4A
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 471.58, ALogP 6.05, HBA 4, HBD 1, PSA 84.33, QED 0.27