lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3C(C(=O)NO)CCN3C)cc2)c2ccccc2n1
InChIKey: QPQUYVHWOXJEPM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 469.56, ALogP 2.72, HBA 7, HBD 2, PSA 108.83, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)Nc2cccc(C)c2)CC1
InChIKey: FENSXJYDPMBEKM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity was calculated in calcium flux assay using HEK293 cells co-transfected with human Dopamine receptor D4.4 and Galphaqo5
Measurement: EC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 339.44, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CN(C)COc1ccc(-c2cc(-c3ccc(Cl)cc3)on2)cc1
InChIKey: FMZLMWMPLJEUSB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 328.8, ALogP 4.56, HBA 4, HBD 0, PSA 38.5, QED 0.64
Compound (SMILES): CN(C)COc1ccc(-c2cc(-c3ccc(F)cc3)on2)cc1
InChIKey: OCSBAOOQUDGZGV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 312.34, ALogP 4.05, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIKey: GDYZJBDAHGMIIH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Concentration required to inhibit [125I]IL-8 binding towards C-X-C chemokine receptor type 2 of human expressed in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 420.67, ALogP 3.1, HBA 4, HBD 4, PSA 121.52, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccc(Cc4ccccc4)cc3)CC2)c1
InChIKey: CHJYPPWGALSSOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity was calculated in calcium flux assay using HEK293 cells co-transfected with human Dopamine receptor D4.4 and Galphaqo5
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 4.35, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCO3)cc2)c2ccccc2n1
InChIKey: LCIIHDPWZSSNGB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.55, ALogP 3.34, HBA 7, HBD 2, PSA 114.82, QED 0.38
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4ccccc4F)CC3)CC2)c2ccc3c(c21)OCCO3
InChIKey: OAWNZIMWONLHKJ-GHKKRPSHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 451.54, ALogP 4.86, HBA 5, HBD 0, PSA 48, QED 0.62
Compound (SMILES): COc1cccc(N2CCN(CC(=O)Nc3cccc(C)c3)CC2)c1
InChIKey: NPFOWGQVCMDCCC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity was calculated in calcium flux assay using HEK293 cells co-transfected with human Dopamine receptor D4.4 and Galphaqo5
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.76, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIKey: VFIHSHQEJFZETC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Concentration required to inhibit [125I]IL-8 binding towards C-X-C chemokine receptor type 2 of human expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 448.73, ALogP 3.7, HBA 4, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)Nc1ccc2c(c1)CCC2
InChIKey: OSFWZQSZUPUCDJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 383.45, ALogP 4.73, HBA 2, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): Oc1nc2cc3c(cc2c2c1[C@@H](N1CCC(Cc4cc(F)ccc4F)CC1)CCC2)OCO3
InChIKey: WZAAINJXNTVCFT-QFIPXVFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.5, ALogP 5.28, HBA 5, HBD 1, PSA 54.82, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)CN(C)C)c4c3CNC4=O)cc2)c1
InChIKey: LFKRIAGSNULDEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 457.53, ALogP 4.05, HBA 4, HBD 4, PSA 102.57, QED 0.45
Compound (SMILES): O=C(O)CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@@H](O)COc1ccccc1
InChIKey: OKNROEDYSYFECH-QWUBNDRBSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.48, ALogP 2.95, HBA 5, HBD 3, PSA 96.22, QED 0.38
Compound (SMILES): O=C1Nc2c(Cl)ccc(Cl)c2C2(CCCCC2)N1
InChIKey: MFESEDFKTIAUHD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 285.17, ALogP 4.29, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): O=C1Nc2c(Cl)cc(Cl)cc2C2(CCCCC2)N1
InChIKey: ZDCNWTVHBBCDAS-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 285.17, ALogP 4.29, HBA 1, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): Cc1cccc2c1ccn2S(=O)(=O)c1ccccc1C(=O)O
InChIKey: FSVUAMOXCTUQEP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 315.35, ALogP 2.88, HBA 4, HBD 1, PSA 76.37, QED 0.81
Compound (SMILES): O=C(O)CCCC/C=C\C[C@H]1[C@@H](O)CO[C@@H]1/C=C/[C@H](O)COc1ccccc1
InChIKey: OKNROEDYSYFECH-NUPPDMPBSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Bos taurus
UniProt: P37289
Assay: Binding affinity for Prostanoid FP receptor of bovine corpus luteum
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.48, ALogP 2.95, HBA 5, HBD 3, PSA 96.22, QED 0.38
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)n1ccc2cc(F)ccc21
InChIKey: CFWRYAAVFIYWMZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 325.34, ALogP 2.78, HBA 5, HBD 1, PSA 76.37, QED 0.8
Compound (SMILES): O=C(O)c1sccc1S(=O)(=O)n1ccc2ccc(F)cc21
InChIKey: FMNNDPMITDLLAU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 325.34, ALogP 2.78, HBA 5, HBD 1, PSA 76.37, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccccc1
InChIKey: PVYYZQCNBRLRAV-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against quiescent cell proline dipeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.37, ALogP 1.48, HBA 3, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccc(-c4ccccc4)cc3)CC2)c1
InChIKey: DULALBWPOFGOBM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity was calculated in calcium flux assay using HEK293 cells co-transfected with human Dopamine receptor D4.4 and Galphaqo5
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 4.42, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2C(=O)O)c1
InChIKey: ZMSNYRQHDBSPKG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.35, ALogP 2.88, HBA 4, HBD 1, PSA 76.37, QED 0.81
Compound (SMILES): Oc1cc(-c2ccccc2)nc(NCc2ccc(Cl)cc2)n1
InChIKey: VSLHIMFKAHSINK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.77, ALogP 4.11, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): Oc1cc(-c2ccccc2F)nc(NCc2ccc(Cl)cc2)n1
InChIKey: MHESFAZYTSHEMT-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.76, ALogP 4.25, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): O=C(c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1)N1CCC(Oc2ccncc2)CC1
InChIKey: UPZFSDPZCQPKHL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 519.03, ALogP 6.14, HBA 7, HBD 0, PSA 73.39, QED 0.27
Compound (SMILES): CC(C)CC(Nc1cccc(Br)c1)C(=O)NCC#N
InChIKey: JKPUQGOMILKMTN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 324.22, ALogP 2.92, HBA 3, HBD 2, PSA 64.92, QED 0.79
Compound (SMILES): CC(C)CC(Nc1ccc(Br)cc1)C(=O)NCC#N
InChIKey: WSGUMBXZOXDBQR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 324.22, ALogP 2.92, HBA 3, HBD 2, PSA 64.92, QED 0.79
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OC(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIKey: MWMRGOAQZKYVHH-DKRZJBNNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Binding affinity towards metabotropic glutamate receptor 2 of rat expressed in CHO cells was determined by using [3H]MGS-0008
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 523.17, ALogP 5, HBA 4, HBD 3, PSA 109.85, QED 0.49
Compound (SMILES): Nc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: CGYVRHMWFDMEPW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 283.35, ALogP 3.08, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): O=C(Nc1ccc(O)cc1O)Nc1ccccc1Br
InChIKey: UUVQJGFAYHMNII-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 323.15, ALogP 3.5, HBA 3, HBD 4, PSA 81.59, QED 0.5
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(Cl)c2)c1
InChIKey: OLTBLEXDHJLGOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 391.86, ALogP 5.2, HBA 2, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: ZFHFDLWCYZLOQK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity was calculated in calcium flux assay using HEK293 cells co-transfected with human Dopamine receptor D4.4 and Galphaqo5
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.4, ALogP 2.89, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccncc3)CC2)c1
InChIKey: JVUKJJSDYTTXPN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity was calculated in calcium flux assay using HEK293 cells co-transfected with human Dopamine receptor D4.4 and Galphaqo5
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.15, HBA 4, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): O=C1NCc2c1cccc2-c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: ZRCRWIFHCHDKSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.43, ALogP 3.4, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): COc1ccc(CNc2nc(O)cc(C(F)(F)F)n2)cc1
InChIKey: HDKDRAJALDYVKQ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 299.25, ALogP 2.82, HBA 5, HBD 2, PSA 67.27, QED 0.91
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: FFDFWESIOXOETM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity for mouse Prostanoid EP1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.43, ALogP 4.52, HBA 5, HBD 1, PSA 77.76, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CCC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: UXCQDNMQHAPVFF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity for mouse Prostanoid EP4 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.48, ALogP 4.84, HBA 5, HBD 1, PSA 77.76, QED 0.51
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCc4c(F)cc(C(=O)O)cc4F)N(C(=O)C(NC(=O)OCC(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
InChIKey: LTOLYTAOZVUFID-UQBBRWLGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 881.92, ALogP 6.53, HBA 9, HBD 4, PSA 185.49, QED 0.09
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCc4c(F)cc(C(=O)O)cc4F)N(C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIKey: GHODPLAVFAKUTP-OEJRDIOTSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 932.01, ALogP 6.42, HBA 12, HBD 5, PSA 210.41, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CCc1cc(-c2cccc(N)n2)c(OC)cc1CCN(C)C
InChIKey: RVILXWOEUIULFQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase in human
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 299.42, ALogP 3.01, HBA 4, HBD 1, PSA 51.38, QED 0.89
Compound (SMILES): Oc1cc(C(F)(F)F)nc(NCc2ccccc2)n1
InChIKey: ZMVURULNKHCLPN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 269.23, ALogP 2.81, HBA 4, HBD 2, PSA 58.04, QED 0.9
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)c1
InChIKey: CBHIBSGFEWJCSB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.98, ALogP 4.59, HBA 3, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)n1ccc2c(F)cccc21
InChIKey: YQOPLEXTOUMMNP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.31, ALogP 2.72, HBA 4, HBD 1, PSA 76.37, QED 0.81
Compound (SMILES): COc1cc(-c2cccc(N)n2)c(OC)cc1CCCN(C)C
InChIKey: WXBAABJMRSIIEF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase in human
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.42, ALogP 2.84, HBA 5, HBD 1, PSA 60.61, QED 0.85
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)cc1
InChIKey: HJGHAHOKZBWVGK-UVTDQMKNSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 341.41, ALogP 3.79, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)n1ccc2cc(Br)ccc21
InChIKey: RGZDWZUMVMDEAG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 380.22, ALogP 3.34, HBA 4, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): CCCCOc1ccccc1C(=O)n1c(C)c(CC(=O)O)c2cc(OC)ccc21
InChIKey: YRYWUFDCDFYVLK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity for mouse Prostanoid EP1 receptor
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2ccccc2-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)CC1
InChIKey: IVQMDLMXSIXCRU-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.99, ALogP 4.69, HBA 3, HBD 2, PSA 64.68, QED 0.69
Compound (SMILES): CC(C)CC(Sc1ccc(Br)cc1)C(=O)NCC#N
InChIKey: CSMDBCUUXMPDLO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 341.27, ALogP 3.6, HBA 3, HBD 1, PSA 52.89, QED 0.64
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cc(-c4ccc(Cl)cc4)no3)cc2)CC1
InChIKey: WRLPTHURJDGIBU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.93, ALogP 4.68, HBA 5, HBD 0, PSA 41.74, QED 0.53
Compound (SMILES): CC(C)CC(Cc1ccc(Br)cc1)C(=O)NCC#N
InChIKey: BNNNCEUUQSBHCL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 2394 nM (pChEMBL 5.619999885559082)
Descriptors: MW 323.23, ALogP 3.29, HBA 2, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): CC(C)CC(Oc1ccccc1Br)C(=O)NCC#N
InChIKey: AVRUNCBPIPFUCY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 325.21, ALogP 2.88, HBA 3, HBD 1, PSA 62.12, QED 0.82
Compound (SMILES): CN1CCN(COc2ccc(-c3cc(-c4ccc(Cl)cc4)on3)cc2)CC1
InChIKey: NVLHKTOMQVFFFR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.88, ALogP 4.25, HBA 5, HBD 0, PSA 41.74, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)CC1CCCCC1
InChIKey: SRXAZGIOQAOHGH-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 256.41, ALogP 2.21, HBA 3, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cc(-c4cccc(Cl)c4)no3)cc2)CC1
InChIKey: URXHZDGTVDUGBO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 411.93, ALogP 4.68, HBA 5, HBD 0, PSA 41.74, QED 0.53
Compound (SMILES): Cc1cccc(N(C)C(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: YGUQDYVWPNWASR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 371.44, ALogP 4.57, HBA 2, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1cccnc1
InChIKey: YYZISPLSGHWVOJ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 44860 nM (pChEMBL 4.349999904632568)
Descriptors: MW 251.35, ALogP 0.87, HBA 4, HBD 1, PSA 59.22, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3ccc(C(c4ccccc4)c4ccccc4)cc3)CC2)c1
InChIKey: NZNYRZNCHUMSCE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity was calculated in calcium flux assay using HEK293 cells co-transfected with human Dopamine receptor D4.4 and Galphaqo5
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.64, ALogP 5.94, HBA 3, HBD 1, PSA 35.58, QED 0.34
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cc(-c4ccc(Cl)cc4)on3)cc2)CC1
InChIKey: OGVYFKNFHQOCMB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.91, ALogP 4.29, HBA 5, HBD 0, PSA 41.74, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2cccc3c2CNC3=O)cc1
InChIKey: IYRHDBQVTFEVNI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 343.39, ALogP 4.24, HBA 2, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(/C=C/C(=O)O)c1F)C(C)C
InChIKey: NUTHSVHYGJKNQX-XIDANFAKSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 702.77, ALogP 4.51, HBA 6, HBD 4, PSA 154.14, QED 0.19
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(OC(C(=O)O)c2ccccc2)c1)C(C)C
InChIKey: GSVABYIDKWHKNL-XFHHEYOWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 764.87, ALogP 5.48, HBA 7, HBD 4, PSA 163.37, QED 0.13
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(NC(C(=O)O)c2ccccc2)c1)C(C)C
InChIKey: SPUIUCLSOFCTHA-XFHHEYOWSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 769.93, ALogP 5.93, HBA 7, HBD 5, PSA 166.17, QED 0.12
Compound (SMILES): CCC(Nc1cccc(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](C3CCCCC3)CN2C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)c1)C(=O)O
InChIKey: KPIPTNOTMDCQDS-DMLDNTGCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 721.89, ALogP 4.96, HBA 7, HBD 5, PSA 166.17, QED 0.14
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)ccc(OCC(=O)O)c1F)C(C)C
InChIKey: PLUSLPDTPSRLBI-SFBXWBMZSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 730.8, ALogP 4.43, HBA 7, HBD 4, PSA 163.37, QED 0.17
Compound (SMILES): Cc1cccc(N/C(S)=N\c2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: DBSUZFWYJHGCPT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.48, ALogP 4.93, HBA 2, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C(F)(F)F)c1
InChIKey: UCOGAOPSFPFQQE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 425.41, ALogP 5.57, HBA 2, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F)C(C)C
InChIKey: PNZPPAFNQZUOHS-FIXSFTCYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 634.67, ALogP 3.4, HBA 6, HBD 5, PSA 162.93, QED 0.16
Compound (SMILES): O=C(Nc1ccc(-c2cccc3c2CNC3=O)cc1)c1ccccc1
InChIKey: NWSMKUWEFNEZOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.37, ALogP 3.85, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(C)c2)c1
InChIKey: LEYFQNHJQAEERL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): COc1ccc(CSc2nc(O)cc(C(F)(F)F)n2)cc1
InChIKey: CNCRMWAVZITOLY-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 316.3, ALogP 3.5, HBA 5, HBD 1, PSA 55.24, QED 0.69
Compound (SMILES): CCc1cc(-c2cccc(N)n2)c(OC)cc1OCCN(C)C
InChIKey: BKULSIOVOCWIBT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase in human
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 315.42, ALogP 2.84, HBA 5, HBD 1, PSA 60.61, QED 0.85
Compound (SMILES): O=C(O)c1cccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)c1
InChIKey: ZXNFVGYFPHSNJJ-ZROIWOOFSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.41, ALogP 3.79, HBA 4, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): CCc1cc(-c2cccc(N)n2)c(OC)cc1CN(C)C
InChIKey: PUBVCUKUEHJWSF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase in human
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 285.39, ALogP 2.96, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): COc1cc(-c2cccc(N)n2)c(OC)cc1CCN(C)C
InChIKey: XARIJFUHUMRETD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase in human
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 301.39, ALogP 2.45, HBA 5, HBD 1, PSA 60.61, QED 0.89
Compound (SMILES): O=C(CNc1nc(O)cc(C(F)(F)F)n1)N1CCCCC1
InChIKey: WQEVHVBFOBODGG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 304.27, ALogP 1.63, HBA 5, HBD 2, PSA 78.35, QED 0.89
Compound (SMILES): CCCCOc1ccc(C(=O)n2cc(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: QUCIHCZTHDGJSY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity for mouse Prostanoid EP1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 4.22, HBA 5, HBD 1, PSA 77.76, QED 0.63
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(CCC)c(C(=O)O)c3cc(OC)ccc32)cc1
InChIKey: MREIXXPWQSBOAX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity for mouse Prostanoid EP1 receptor
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 409.48, ALogP 5.17, HBA 5, HBD 1, PSA 77.76, QED 0.49
Compound (SMILES): COc1cccc2c1ccn2S(=O)(=O)c1ccccc1C(=O)O
InChIKey: FCAOTQNBGWPSPV-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.35, ALogP 2.59, HBA 5, HBD 1, PSA 85.6, QED 0.79
Compound (SMILES): COc1ccc2ccn(S(=O)(=O)c3ccccc3C(=O)O)c2c1
InChIKey: HQQRNJVZOJLXOO-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 331.35, ALogP 2.59, HBA 5, HBD 1, PSA 85.6, QED 0.79
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3ccc(C(=O)O)cc3)cc2C2(CCCCC2)N1
InChIKey: ZOSTZZLCBBHOHV-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 370.84, ALogP 5, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CC(C)CC(Sc1ccccc1Br)C(=O)NCC#N
InChIKey: SKNBGUXWWBGBSJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 341.27, ALogP 3.6, HBA 3, HBD 1, PSA 52.89, QED 0.64
Compound (SMILES): CC(C)CC(Sc1cccc(Br)c1)C(=O)NCC#N
InChIKey: ODIRMOBWVCDMJE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 341.27, ALogP 3.6, HBA 3, HBD 1, PSA 52.89, QED 0.64
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3cc(-c4ccccc4)no3)cc2)CC1
InChIKey: MQEXODZBBPIOMB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 377.49, ALogP 4.02, HBA 5, HBD 0, PSA 41.74, QED 0.58
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1
InChIKey: JSHWMJVMONRVOW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.98, ALogP 4.59, HBA 3, HBD 3, PSA 73.47, QED 0.64
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc2C2(CCCCC2)N1
InChIKey: FXUFWAVOAYRFKB-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.84, ALogP 5, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)Cc1ccoc1
InChIKey: CYIKOHSTWRFQCW-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 46910 nM (pChEMBL 4.329999923706055)
Descriptors: MW 240.33, ALogP 1.07, HBA 4, HBD 1, PSA 59.47, QED 0.86
Compound (SMILES): N[C@@H](CC(=O)N1CCSC1)CC1CCCC1
InChIKey: HADAEKNTJIJDAL-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV
Measurement: IC50 = 27470 nM (pChEMBL 4.559999942779541)
Descriptors: MW 242.39, ALogP 1.82, HBA 3, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: CHQJWHNOXDJENO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 356.85, ALogP 4.99, HBA 4, HBD 0, PSA 38.5, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)N(C)c2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: GLHRHNGZMOUIMV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.44, ALogP 4.57, HBA 2, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)cc1O
InChIKey: VKVSAHNJRYXWEW-ZSOIEALJSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 357.41, ALogP 3.5, HBA 5, HBD 2, PSA 77.84, QED 0.65
Compound (SMILES): CC(C)CC(Cc1ccccc1Br)C(=O)NCC#N
InChIKey: BUMKTZHBZWZGSE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 2352 nM (pChEMBL 5.630000114440918)
Descriptors: MW 323.23, ALogP 3.29, HBA 2, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): CC(C)CC(Cc1cccc(Br)c1)C(=O)NCC#N
InChIKey: VUISOLMGJGVRBT-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory concentration against humanized rabbit cathepsin K
Measurement: IC50 = 3394 nM (pChEMBL 5.46999979019165)
Descriptors: MW 323.23, ALogP 3.29, HBA 2, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): CN1CCN(COc2ccc(-c3cc(-c4ccccc4)on3)cc2)CC1
InChIKey: MPBUQZPZRXBAIA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 349.43, ALogP 3.59, HBA 5, HBD 0, PSA 41.74, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(C(F)(F)F)c2)c1
InChIKey: CYWYPTQSOGGBKY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.41, ALogP 5.57, HBA 2, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CCc1cc(-c2cccc(N)n2)c(OC)cc1CCCN(C)C
InChIKey: OHBPWZQZEYSLSE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase in human
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 313.45, ALogP 3.4, HBA 4, HBD 1, PSA 51.38, QED 0.85
Compound (SMILES): CN1CCC(COc2ccc(-c3cc(-c4ccccc4)on3)cc2)CC1
InChIKey: HMHNMSXFRDUUOB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibitory concentration against interleukin-8 receptor of human neutrophils by using [125I]IL-8 (0.125 nM) as radioligand
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 348.45, ALogP 4.73, HBA 4, HBD 0, PSA 38.5, QED 0.67
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)NS(C)(=O)=O)cc1F)C(C)C
InChIKey: DBUUNQACFOZVQH-RXPANILKSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 777.88, ALogP 3.66, HBA 8, HBD 4, PSA 180.08, QED 0.18
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(-c2nn[nH]n2)cc1F)C(C)C
InChIKey: DCTIRYQEVHXMIQ-NLALRGLNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 724.8, ALogP 4.15, HBA 8, HBD 4, PSA 171.3, QED 0.2
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(/C=C/C(=O)O)c1)C(C)C
InChIKey: UTNHIIDYCHSNAE-QMIYQXLJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 684.78, ALogP 4.37, HBA 6, HBD 4, PSA 154.14, QED 0.19
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cc(/C=C/C(=O)O)ccc1F)C(C)C
InChIKey: QJTNUOZZFUWWTE-YDYSNWMXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 702.77, ALogP 4.51, HBA 6, HBD 4, PSA 154.14, QED 0.19
Compound (SMILES): COc1cc(-c2cccc(N)n2)c(OC)cc1OCCN(C)C
InChIKey: QSCHONIREQULLB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase in human
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 317.39, ALogP 2.29, HBA 6, HBD 1, PSA 69.84, QED 0.84
Compound (SMILES): CCCCOc1cccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)c1
InChIKey: CHMGDCFWVDYLGZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity for mouse Prostanoid EP1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): O=C(O)Cn1c2ccccc2c2ccccc21
InChIKey: PBDMLLFEZXXJNE-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.25, ALogP 2.88, HBA 2, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2F)c1
InChIKey: VFFZRWGJVRQABZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 (KDR)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 375.4, ALogP 4.69, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: ROFCWYRMFXUFSI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity for mouse Prostanoid EP1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 4.45, HBA 5, HBD 1, PSA 77.76, QED 0.57
Compound (SMILES): NC(=O)c1ccc(-c2cc(Cl)c3c(c2)C2(CCCCC2)NC(=O)N3)cc1
InChIKey: WQHMBRVYRFOUDL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.85, ALogP 4.4, HBA 2, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): O=C(O)CCn1c2ccccc2c2ccccc21
InChIKey: ZAJJJOMMWPVJMH-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 239.27, ALogP 3.27, HBA 2, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): Oc1cc(C(F)(F)F)nc(Nc2ccccc2)n1
InChIKey: JOHZVKVOKACSTI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Inhibition of recombinant human FABP3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.2, ALogP 2.94, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): Oc1cc(C(F)(F)F)nc(NCCc2ccccc2)n1
InChIKey: RUUOALHFVDLUPP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.25, ALogP 2.86, HBA 4, HBD 2, PSA 58.04, QED 0.91
Compound (SMILES): COc1cc(-c2cccc(N)n2)c(OC)cc1CN(C)C
InChIKey: UJRPLBQAXWDUBU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase in human
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 287.36, ALogP 2.41, HBA 5, HBD 1, PSA 60.61, QED 0.91
Compound (SMILES): NC(=O)c1cn(S(=O)(=O)c2ccccc2C(=O)O)c2ccccc12
InChIKey: XNOGQLQAXKLSFZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against adipocyte fatty acid binding protein(A-FABP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.35, ALogP 1.68, HBA 5, HBD 2, PSA 119.46, QED 0.75
Compound (SMILES): O=C(CSc1nc(O)cc(C(F)(F)F)n1)N1CCCCC1
InChIKey: UDBHGUOSOKOIAX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: In vitro inhibitory concentration against A-FABP (Adipocyte fatty acid binding protein)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.32, ALogP 2.31, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): O=C1Nc2c(Cl)cc(-c3cccnc3)cc2C2(CCCCC2)N1
InChIKey: XAWHAEXSGWDZIC-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: In vitro inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 327.82, ALogP 4.7, HBA 2, HBD 2, PSA 54.02, QED 0.8